iterations/neb0_image06_iter1_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:02:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.536 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.520 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.389 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.178 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.606 0.635 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.66
22 0.601 0.455 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.630 0.581 0.487- 14 1.74 15 1.75 16 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 72 1.02 71 1.02 15 1.73
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.11
33 0.366 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.464 0.486 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.500 0.422 0.418- 5 1.10
56 0.518 0.411 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.471 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358470800 0.535819390 0.422960680
0.371068230 0.426851430 0.569411040
0.462783370 0.520336320 0.412499860
0.583490580 0.346838930 0.308904450
0.519458080 0.389107820 0.462519210
0.506637410 0.247148330 0.267355640
0.339434320 0.502816840 0.534016690
0.413712480 0.577936360 0.418775580
0.234184060 0.486442740 0.556689490
0.178497210 0.403366070 0.679967220
0.230138610 0.337709800 0.524187710
0.578714300 0.380408450 0.425885710
0.567539670 0.257752530 0.290995100
0.645091360 0.500292980 0.459561880
0.635843860 0.608919850 0.596938050
0.605711870 0.635028030 0.407152360
0.342673520 0.563089030 0.609282480
0.286513290 0.480828210 0.526081410
0.415310020 0.622358310 0.513871660
0.414032990 0.628824810 0.330988920
0.607340390 0.331335350 0.493911950
0.601362140 0.455444230 0.430911330
0.582821460 0.219121490 0.385267350
0.597257630 0.220756560 0.211106720
0.214533500 0.407721530 0.588122600
0.231356830 0.350075960 0.410570480
0.130990780 0.451701350 0.672785720
0.629598150 0.581373960 0.486641580
0.616700990 0.615986150 0.297578250
0.688869140 0.628735700 0.633097750
0.358022610 0.495386760 0.372927100
0.333538500 0.572991990 0.400961880
0.366460660 0.595221670 0.596226070
0.367747630 0.385853410 0.520912940
0.358393730 0.408794620 0.633914930
0.406780430 0.437828730 0.577704460
0.494563710 0.547985110 0.411725110
0.461357300 0.489746270 0.351528250
0.463747860 0.486174760 0.469930800
0.440567840 0.651662870 0.524158570
0.442375120 0.637634390 0.302217920
0.228394860 0.532086480 0.634704480
0.208658530 0.512985150 0.478993250
0.165605490 0.331670780 0.688100060
0.201532900 0.427705040 0.761867870
0.276063970 0.316021120 0.549096640
0.197004140 0.284291960 0.544461420
0.257789980 0.374077650 0.382631080
0.202881620 0.360741570 0.376563750
0.130792670 0.499287360 0.696567680
0.108317160 0.445766510 0.623022150
0.564075180 0.378607460 0.262962100
0.618818010 0.351985110 0.289314890
0.605789330 0.284195250 0.476428790
0.500342880 0.422083870 0.417962920
0.518243780 0.410587990 0.530036710
0.502671420 0.340199130 0.464902000
0.497300650 0.194045450 0.262698860
0.497407120 0.271331410 0.203979200
0.486214990 0.270077710 0.320082540
0.585477850 0.170774930 0.383020510
0.584048500 0.216745190 0.152386640
0.667097760 0.471478120 0.540206980
0.676824580 0.499863800 0.382918300
0.608573120 0.671180850 0.603745630
0.619718440 0.556008420 0.658973170
0.555975860 0.634113370 0.415336060
0.622640700 0.703803770 0.425860090
0.600446940 0.577238260 0.268061130
0.648383370 0.619294460 0.273766620
0.710234630 0.591580130 0.651153930
0.705813060 0.667888960 0.606033960
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)
0.35847080 0.53581939 0.42296068
0.37106823 0.42685143 0.56941104
0.46278337 0.52033632 0.41249986
0.58349058 0.34683893 0.30890445
0.51945808 0.38910782 0.46251921
0.50663741 0.24714833 0.26735564
0.33943432 0.50281684 0.53401669
0.41371248 0.57793636 0.41877558
0.23418406 0.48644274 0.55668949
0.17849721 0.40336607 0.67996722
0.23013861 0.33770980 0.52418771
0.57871430 0.38040845 0.42588571
0.56753967 0.25775253 0.29099510
0.64509136 0.50029298 0.45956188
0.63584386 0.60891985 0.59693805
0.60571187 0.63502803 0.40715236
0.34267352 0.56308903 0.60928248
0.28651329 0.48082821 0.52608141
0.41531002 0.62235831 0.51387166
0.41403299 0.62882481 0.33098892
0.60734039 0.33133535 0.49391195
0.60136214 0.45544423 0.43091133
0.58282146 0.21912149 0.38526735
0.59725763 0.22075656 0.21110672
0.21453350 0.40772153 0.58812260
0.23135683 0.35007596 0.41057048
0.13099078 0.45170135 0.67278572
0.62959815 0.58137396 0.48664158
0.61670099 0.61598615 0.29757825
0.68886914 0.62873570 0.63309775
0.35802261 0.49538676 0.37292710
0.33353850 0.57299199 0.40096188
0.36646066 0.59522167 0.59622607
0.36774763 0.38585341 0.52091294
0.35839373 0.40879462 0.63391493
0.40678043 0.43782873 0.57770446
0.49456371 0.54798511 0.41172511
0.46135730 0.48974627 0.35152825
0.46374786 0.48617476 0.46993080
0.44056784 0.65166287 0.52415857
0.44237512 0.63763439 0.30221792
0.22839486 0.53208648 0.63470448
0.20865853 0.51298515 0.47899325
0.16560549 0.33167078 0.68810006
0.20153290 0.42770504 0.76186787
0.27606397 0.31602112 0.54909664
0.19700414 0.28429196 0.54446142
0.25778998 0.37407765 0.38263108
0.20288162 0.36074157 0.37656375
0.13079267 0.49928736 0.69656768
0.10831716 0.44576651 0.62302215
0.56407518 0.37860746 0.26296210
0.61881801 0.35198511 0.28931489
0.60578933 0.28419525 0.47642879
0.50034288 0.42208387 0.41796292
0.51824378 0.41058799 0.53003671
0.50267142 0.34019913 0.46490200
0.49730065 0.19404545 0.26269886
0.49740712 0.27133141 0.20397920
0.48621499 0.27007771 0.32008254
0.58547785 0.17077493 0.38302051
0.58404850 0.21674519 0.15238664
0.66709776 0.47147812 0.54020698
0.67682458 0.49986380 0.38291830
0.60857312 0.67118085 0.60374563
0.61971844 0.55600842 0.65897317
0.55597586 0.63411337 0.41533606
0.62264070 0.70380377 0.42586009
0.60044694 0.57723826 0.26806113
0.64838337 0.61929446 0.27376662
0.71023463 0.59158013 0.65115393
0.70581306 0.66788896 0.60603396
position of ions in cartesian coordinates (Angst):
10.75412400 10.71638780 6.34441020
11.13204690 8.53702860 8.54116560
13.88350110 10.40672640 6.18749790
17.50471740 6.93677860 4.63356675
15.58374240 7.78215640 6.93778815
15.19912230 4.94296660 4.01033460
10.18302960 10.05633680 8.01025035
12.41137440 11.55872720 6.28163370
7.02552180 9.72885480 8.35034235
5.35491630 8.06732140 10.19950830
6.90415830 6.75419600 7.86281565
17.36142900 7.60816900 6.38828565
17.02619010 5.15505060 4.36492650
19.35274080 10.00585960 6.89342820
19.07531580 12.17839700 8.95407075
18.17135610 12.70056060 6.10728540
10.28020560 11.26178060 9.13923720
8.59539870 9.61656420 7.89122115
12.45930060 12.44716620 7.70807490
12.42098970 12.57649620 4.96483380
18.22021170 6.62670700 7.40867925
18.04086420 9.10888460 6.46366995
17.48464380 4.38242980 5.77901025
17.91772890 4.41513120 3.16660080
6.43600500 8.15443060 8.82183900
6.94070490 7.00151920 6.15855720
3.92972340 9.03402700 10.09178580
18.88794450 11.62747920 7.29962370
18.50102970 12.31972300 4.46367375
20.66607420 12.57471400 9.49646625
10.74067830 9.90773520 5.59390650
10.00615500 11.45983980 6.01442820
10.99381980 11.90443340 8.94339105
11.03242890 7.71706820 7.81369410
10.75181190 8.17589240 9.50872395
12.20341290 8.75657460 8.66556690
14.83691130 10.95970220 6.17587665
13.84071900 9.79492540 5.27292375
13.91243580 9.72349520 7.04896200
13.21703520 13.03325740 7.86237855
13.27125360 12.75268780 4.53326880
6.85184580 10.64172960 9.52056720
6.25975590 10.25970300 7.18489875
4.96816470 6.63341560 10.32150090
6.04598700 8.55410080 11.42801805
8.28191910 6.32042240 8.23644960
5.91012420 5.68583920 8.16692130
7.73369940 7.48155300 5.73946620
6.08644860 7.21483140 5.64845625
3.92378010 9.98574720 10.44851520
3.24951480 8.91533020 9.34533225
16.92225540 7.57214920 3.94443150
18.56454030 7.03970220 4.33972335
18.17367990 5.68390500 7.14643185
15.01028640 8.44167740 6.26944380
15.54731340 8.21175980 7.95055065
15.08014260 6.80398260 6.97353000
14.91901950 3.88090900 3.94048290
14.92221360 5.42662820 3.05968800
14.58644970 5.40155420 4.80123810
17.56433550 3.41549860 5.74530765
17.52145500 4.33490380 2.28579960
20.01293280 9.42956240 8.10310470
20.30473740 9.99727600 5.74377450
18.25719360 13.42361700 9.05618445
18.59155320 11.12016840 9.88459755
16.67927580 12.68226740 6.23004090
18.67922100 14.07607540 6.38790135
18.01340820 11.54476520 4.02091695
19.45150110 12.38588920 4.10649930
21.30703890 11.83160260 9.76730895
21.17439180 13.35777920 9.09050940
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 4250 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1620478E+04 (-0.4227951E+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 = 15285.54170370
-Hartree energ DENC = -20803.10451430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95548552
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02415434
eigenvalues EBANDS = -931.78870787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.47807358 eV
energy without entropy = 1620.45391923 energy(sigma->0) = 1620.47002213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319110E+04 (-0.1240959E+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 = 15285.54170370
-Hartree energ DENC = -20803.10451430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95548552
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01477633
eigenvalues EBANDS = -2250.86007551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.36777526 eV
energy without entropy = 301.38255159 energy(sigma->0) = 301.37270070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6590260E+03 (-0.6542997E+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 = 15285.54170370
-Hartree energ DENC = -20803.10451430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95548552
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01301777
eigenvalues EBANDS = -2909.91383205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.65818719 eV
energy without entropy = -357.67120495 energy(sigma->0) = -357.66252644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545619E+02 (-0.7518020E+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 = 15285.54170370
-Hartree energ DENC = -20803.10451430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95548552
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025207
eigenvalues EBANDS = -2985.38725594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11437677 eV
energy without entropy = -433.14462884 energy(sigma->0) = -433.12446080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1696808E+01 (-0.1694355E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2944418 magnetization
Broyden mixing:
rms(total) = 0.42652E+01 rms(broyden)= 0.42627E+01
rms(prec ) = 0.44252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -20803.10451430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95548552
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045777
eigenvalues EBANDS = -2987.08427005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81118518 eV
energy without entropy = -434.84164295 energy(sigma->0) = -434.82133777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4594050E+02 (-0.1505261E+02)
number of electron 184.0000027 magnetization
augmentation part 6.3944623 magnetization
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21229.33755452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.27282260
PAW double counting = 10125.44029164 -9979.95529215
entropy T*S EENTRO = 0.03891634
eigenvalues EBANDS = -2535.11327675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87068354 eV
energy without entropy = -388.90959988 energy(sigma->0) = -388.88365566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3474857E+01 (-0.1253126E+01)
number of electron 184.0000028 magnetization
augmentation part 6.1015761 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21368.49275385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43389247
PAW double counting = 15029.27937045 -14884.50749033
entropy T*S EENTRO = 0.03814578
eigenvalues EBANDS = -2399.93040001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39582620 eV
energy without entropy = -385.43397199 energy(sigma->0) = -385.40854146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430774E+01 (-0.2241734E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1971327 magnetization
Broyden mixing:
rms(total) = 0.42686E+00 rms(broyden)= 0.42680E+00
rms(prec ) = 0.44575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.2700 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21439.88095074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.42353173
PAW double counting = 17267.69462468 -17123.13713800
entropy T*S EENTRO = 0.02178881
eigenvalues EBANDS = -2330.87031753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96505175 eV
energy without entropy = -383.98684056 energy(sigma->0) = -383.97231469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5651529E+00 (-0.7832283E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1672022 magnetization
Broyden mixing:
rms(total) = 0.10141E+00 rms(broyden)= 0.10128E+00
rms(prec ) = 0.12000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.3110 1.0961 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21519.98797288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58761917
PAW double counting = 18930.22521550 -18785.96946555
entropy T*S EENTRO = 0.03020401
eigenvalues EBANDS = -2254.06890837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39989882 eV
energy without entropy = -383.43010283 energy(sigma->0) = -383.40996682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5580708E-01 (-0.1153146E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1559851 magnetization
Broyden mixing:
rms(total) = 0.81181E-01 rms(broyden)= 0.81120E-01
rms(prec ) = 0.96815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
2.2813 1.2494 0.9135 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21538.69039194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13958478
PAW double counting = 19017.01313239 -18872.72486017
entropy T*S EENTRO = 0.04106918
eigenvalues EBANDS = -2235.90603527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34409174 eV
energy without entropy = -383.38516092 energy(sigma->0) = -383.35778147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1202250E-01 (-0.1863157E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1538963 magnetization
Broyden mixing:
rms(total) = 0.98102E-01 rms(broyden)= 0.97782E-01
rms(prec ) = 0.11496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.1368 1.7617 1.0660 1.0660 0.5953 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21549.81659456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34037288
PAW double counting = 19005.69150594 -18861.35127945
entropy T*S EENTRO = 0.03877302
eigenvalues EBANDS = -2225.01825637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33206924 eV
energy without entropy = -383.37084227 energy(sigma->0) = -383.34499358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2002741E-01 (-0.2658014E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1552866 magnetization
Broyden mixing:
rms(total) = 0.49643E-01 rms(broyden)= 0.49192E-01
rms(prec ) = 0.63013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.3450 2.3450 1.1318 1.1318 0.9640 0.4947 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21560.37208227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52713744
PAW double counting = 18986.74601156 -18842.36221308
entropy T*S EENTRO = 0.04003231
eigenvalues EBANDS = -2214.67433709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31204183 eV
energy without entropy = -383.35207414 energy(sigma->0) = -383.32538593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1389264E-01 (-0.6048419E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1546872 magnetization
Broyden mixing:
rms(total) = 0.40615E-01 rms(broyden)= 0.40469E-01
rms(prec ) = 0.49952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.4907 2.4907 1.0892 1.0892 0.9119 0.9119 0.4180 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21578.98904630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87606374
PAW double counting = 18986.11469024 -18841.68022035
entropy T*S EENTRO = 0.03772824
eigenvalues EBANDS = -2196.44077405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29814919 eV
energy without entropy = -383.33587743 energy(sigma->0) = -383.31072527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1281888E-02 (-0.3080264E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1514254 magnetization
Broyden mixing:
rms(total) = 0.22866E-01 rms(broyden)= 0.22702E-01
rms(prec ) = 0.32003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.9084 2.5987 1.0564 1.0564 1.0430 1.0430 0.6452 0.4303 0.4303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21586.85011534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01561331
PAW double counting = 18982.93091009 -18838.48852384
entropy T*S EENTRO = 0.03994243
eigenvalues EBANDS = -2188.72810326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29686731 eV
energy without entropy = -383.33680974 energy(sigma->0) = -383.31018145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4582679E-02 (-0.5447260E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1496372 magnetization
Broyden mixing:
rms(total) = 0.16633E-01 rms(broyden)= 0.16557E-01
rms(prec ) = 0.23166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
3.3342 2.4929 1.2196 1.2196 1.1017 0.9980 0.9980 0.6116 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21597.14467079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14624335
PAW double counting = 18959.26012019 -18814.79887398
entropy T*S EENTRO = 0.03773068
eigenvalues EBANDS = -2178.58540873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30144998 eV
energy without entropy = -383.33918066 energy(sigma->0) = -383.31402688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1145830E-01 (-0.5504462E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1485502 magnetization
Broyden mixing:
rms(total) = 0.11663E-01 rms(broyden)= 0.11635E-01
rms(prec ) = 0.15944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
4.1180 2.4952 1.9411 1.1068 1.1068 0.9759 0.9759 0.7139 0.7139 0.4410
0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21605.98712648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23587473
PAW double counting = 18946.99130082 -18802.52552488
entropy T*S EENTRO = 0.03808669
eigenvalues EBANDS = -2169.84892845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31290828 eV
energy without entropy = -383.35099497 energy(sigma->0) = -383.32560385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1162189E-01 (-0.4069500E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1487293 magnetization
Broyden mixing:
rms(total) = 0.61591E-02 rms(broyden)= 0.61381E-02
rms(prec ) = 0.87436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
4.9259 2.4611 2.4611 1.1424 1.1424 1.0339 1.0339 0.9689 0.6917 0.6917
0.4416 0.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21613.72767052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28060885
PAW double counting = 18928.91855618 -18784.44714146
entropy T*S EENTRO = 0.03833363
eigenvalues EBANDS = -2162.17062613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32453017 eV
energy without entropy = -383.36286380 energy(sigma->0) = -383.33730805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9887367E-02 (-0.1418386E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1488642 magnetization
Broyden mixing:
rms(total) = 0.51613E-02 rms(broyden)= 0.51551E-02
rms(prec ) = 0.65097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
5.3102 2.5322 2.5322 1.2003 1.2003 1.0697 1.0213 1.0213 0.7595 0.7595
0.5995 0.4419 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21617.40390201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29468905
PAW double counting = 18929.80670524 -18785.33563749
entropy T*S EENTRO = 0.03856346
eigenvalues EBANDS = -2158.51824509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33441753 eV
energy without entropy = -383.37298100 energy(sigma->0) = -383.34727202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6503890E-02 (-0.2656324E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1488315 magnetization
Broyden mixing:
rms(total) = 0.57174E-02 rms(broyden)= 0.57089E-02
rms(prec ) = 0.67434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
5.9445 2.9494 2.4826 1.8066 1.2920 1.2920 1.0047 1.0047 0.8780 0.8780
0.6991 0.6991 0.4418 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21618.64360120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29091969
PAW double counting = 18934.13160480 -18789.66028845
entropy T*S EENTRO = 0.03880315
eigenvalues EBANDS = -2157.28176869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34092142 eV
energy without entropy = -383.37972458 energy(sigma->0) = -383.35385581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8654954E-02 (-0.7135430E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1487340 magnetization
Broyden mixing:
rms(total) = 0.25010E-02 rms(broyden)= 0.24847E-02
rms(prec ) = 0.29938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
6.9590 3.3396 2.3424 2.3424 1.1961 1.1961 1.0446 1.0446 0.8913 0.8913
0.8110 0.7233 0.7233 0.4418 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21619.92462167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28007434
PAW double counting = 18941.94396909 -18797.47173857
entropy T*S EENTRO = 0.03841237
eigenvalues EBANDS = -2155.99908123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34957638 eV
energy without entropy = -383.38798875 energy(sigma->0) = -383.36238050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2769608E-02 (-0.1744102E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1485113 magnetization
Broyden mixing:
rms(total) = 0.27774E-02 rms(broyden)= 0.27713E-02
rms(prec ) = 0.31305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
7.1144 3.4883 2.3416 2.3416 1.2172 1.2172 1.0087 1.0087 1.0478 1.0478
0.8703 0.7592 0.7592 0.6554 0.4418 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.38855450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27648477
PAW double counting = 18942.40488781 -18797.93210637
entropy T*S EENTRO = 0.03834264
eigenvalues EBANDS = -2155.53480963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35234599 eV
energy without entropy = -383.39068863 energy(sigma->0) = -383.36512687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1189179E-02 (-0.5468580E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1484491 magnetization
Broyden mixing:
rms(total) = 0.13341E-02 rms(broyden)= 0.13265E-02
rms(prec ) = 0.16089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
7.5279 3.9449 2.3972 2.3972 1.3375 1.3375 1.0753 1.0753 1.1198 1.0293
1.0293 0.8434 0.8434 0.7806 0.6654 0.4418 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.49929647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27525596
PAW double counting = 18942.08054407 -18797.60786382
entropy T*S EENTRO = 0.03850363
eigenvalues EBANDS = -2155.42408783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35353517 eV
energy without entropy = -383.39203880 energy(sigma->0) = -383.36636971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1794255E-02 (-0.9059860E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1484600 magnetization
Broyden mixing:
rms(total) = 0.56432E-03 rms(broyden)= 0.56323E-03
rms(prec ) = 0.74633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
7.9780 4.3841 2.5218 2.5218 1.5121 1.5121 1.0170 1.0170 1.2472 1.0292
1.0292 0.8447 0.8447 0.8418 0.8418 0.6646 0.4418 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.60926433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27173846
PAW double counting = 18941.24395379 -18796.77126311
entropy T*S EENTRO = 0.03848541
eigenvalues EBANDS = -2155.31238893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35532942 eV
energy without entropy = -383.39381483 energy(sigma->0) = -383.36815789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6976244E-03 (-0.2994505E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1484732 magnetization
Broyden mixing:
rms(total) = 0.62884E-03 rms(broyden)= 0.62829E-03
rms(prec ) = 0.72642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
8.2227 4.6592 2.6838 2.6838 1.9858 1.1898 1.1898 1.1909 1.1909 1.0675
1.0675 0.9730 0.9730 0.8512 0.8512 0.8150 0.6636 0.4418 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.66539209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27139660
PAW double counting = 18940.88566733 -18796.41293139
entropy T*S EENTRO = 0.03851000
eigenvalues EBANDS = -2155.25668679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35602704 eV
energy without entropy = -383.39453705 energy(sigma->0) = -383.36886371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3555787E-03 (-0.1178578E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1484580 magnetization
Broyden mixing:
rms(total) = 0.38352E-03 rms(broyden)= 0.38091E-03
rms(prec ) = 0.45580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
8.6102 5.2309 2.9314 2.5163 2.0164 1.3786 1.3786 1.0251 1.0251 0.4418
0.4418 1.2007 1.2007 1.0296 1.0296 0.8366 0.8366 0.9338 0.6630 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.66977551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27091267
PAW double counting = 18940.35635614 -18795.88366889
entropy T*S EENTRO = 0.03845935
eigenvalues EBANDS = -2155.25207567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35638262 eV
energy without entropy = -383.39484197 energy(sigma->0) = -383.36920241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1372606E-03 (-0.8299725E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484495 magnetization
Broyden mixing:
rms(total) = 0.26842E-03 rms(broyden)= 0.26817E-03
rms(prec ) = 0.31032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
8.6117 5.3310 2.8926 2.5122 2.0684 1.4179 1.4179 1.2247 1.2247 1.0206
1.0206 1.0743 1.0743 0.4418 0.4418 0.8202 0.8202 0.8443 0.8197 0.8197
0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.67783238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27096839
PAW double counting = 18940.63432583 -18796.16169036
entropy T*S EENTRO = 0.03846897
eigenvalues EBANDS = -2155.24416964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35651988 eV
energy without entropy = -383.39498886 energy(sigma->0) = -383.36934288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3826308E-04 (-0.1620050E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484495 magnetization
Broyden mixing:
rms(total) = 0.16631E-03 rms(broyden)= 0.16609E-03
rms(prec ) = 0.20421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
8.7823 5.5169 3.2140 2.4846 2.2075 1.5797 1.5797 1.3315 1.3315 1.2365
0.9947 0.9947 0.4418 0.4418 1.0228 1.0228 0.9768 0.9768 0.8388 0.8388
0.8074 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.67808810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27097042
PAW double counting = 18940.58251995 -18796.10990041
entropy T*S EENTRO = 0.03847663
eigenvalues EBANDS = -2155.24394594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35655815 eV
energy without entropy = -383.39503478 energy(sigma->0) = -383.36938369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7182843E-04 (-0.3173269E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484615 magnetization
Broyden mixing:
rms(total) = 0.15791E-03 rms(broyden)= 0.15752E-03
rms(prec ) = 0.17503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
8.8189 5.8092 3.5621 2.4618 2.4618 1.3181 1.3181 1.5761 1.5761 1.3962
0.9991 0.9991 0.4418 0.4418 1.0363 1.0363 0.9093 0.9093 0.8551 0.8551
0.9045 0.6632 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.67407191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27082137
PAW double counting = 18940.37645582 -18795.90379288
entropy T*S EENTRO = 0.03848511
eigenvalues EBANDS = -2155.24793679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35662998 eV
energy without entropy = -383.39511509 energy(sigma->0) = -383.36945835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2273952E-04 (-0.9992025E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1484563 magnetization
Broyden mixing:
rms(total) = 0.10465E-03 rms(broyden)= 0.10461E-03
rms(prec ) = 0.11754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
8.8292 6.0052 3.7497 2.4977 2.4977 1.9320 1.4656 1.4656 1.3405 1.3405
1.0021 1.0021 0.4418 0.4418 1.1328 1.1328 1.0333 1.0333 0.8333 0.8333
0.6633 0.9206 0.8135 0.8135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.67470172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27091304
PAW double counting = 18940.47608554 -18796.00343540
entropy T*S EENTRO = 0.03848262
eigenvalues EBANDS = -2155.24740609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35665272 eV
energy without entropy = -383.39513534 energy(sigma->0) = -383.36948026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1301158E-04 (-0.8726638E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1484396 magnetization
Broyden mixing:
rms(total) = 0.10511E-03 rms(broyden)= 0.10503E-03
rms(prec ) = 0.11299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
8.9141 6.2367 4.2425 2.7244 2.4866 2.1643 1.1729 1.1729 1.5041 1.5041
1.0359 1.0359 1.2083 1.2083 0.4418 0.4418 1.0408 1.0408 0.6632 0.9398
0.9398 0.8434 0.8434 0.9147 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.67394304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27096202
PAW double counting = 18940.57726626 -18796.10462792
entropy T*S EENTRO = 0.03848049
eigenvalues EBANDS = -2155.24821282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35666573 eV
energy without entropy = -383.39514622 energy(sigma->0) = -383.36949256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8718289E-05 (-0.3718942E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1484396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.54170370
-Hartree energ DENC = -21620.67143203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27082550
PAW double counting = 18940.51150467 -18796.03883027
entropy T*S EENTRO = 0.03848324
eigenvalues EBANDS = -2155.25063484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35667445 eV
energy without entropy = -383.39515768 energy(sigma->0) = -383.36950219
--------------------------------------------------------------------------------------------------------
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 -57.6077 2 -57.5320 3 -57.9293 4 -57.7175 5 -57.5629
6 -58.0449 7 -93.1735 8 -93.4655 9 -93.2764 10 -92.9908
11 -92.9452 12 -93.2461 13 -93.6110 14 -93.3186 15 -93.0465
16 -93.2241 17 -79.4775 18 -79.9078 19 -80.3991 20 -80.1486
21 -79.5560 22 -79.9550 23 -80.5216 24 -80.3009 25 -72.1516
26 -72.3362 27 -72.4783 28 -72.1873 29 -72.7266 30 -72.3679
31 -41.7139 32 -41.6298 33 -43.5325 34 -41.3451 35 -41.2892
36 -41.3770 37 -41.7535 38 -41.8375 39 -41.7416 40 -44.7450
41 -44.5737 42 -40.0341 43 -39.9349 44 -39.9977 45 -39.9901
46 -39.9037 47 -39.9793 48 -43.0494 49 -43.0647 50 -43.1769
51 -43.1907 52 -41.8490 53 -41.7474 54 -43.6321 55 -41.4773
56 -41.4242 57 -41.4526 58 -41.8273 59 -41.8802 60 -41.8140
61 -44.8293 62 -44.7343 63 -40.0776 64 -40.0484 65 -40.1169
66 -40.0941 67 -40.1885 68 -40.1917 69 -43.4267 70 -43.3967
71 -43.0895 72 -43.1034
E-fermi : -5.3268 XC(G=0): -1.0336 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0815 2.00000
2 -24.9094 2.00000
3 -24.5177 2.00000
4 -24.4034 2.00000
5 -24.2765 2.00000
6 -24.2034 2.00000
7 -23.7458 2.00000
8 -23.6807 2.00000
9 -20.9092 2.00000
10 -20.6642 2.00000
11 -20.5314 2.00000
12 -20.4796 2.00000
13 -19.8266 2.00000
14 -19.7123 2.00000
15 -17.3764 2.00000
16 -17.2773 2.00000
17 -16.8985 2.00000
18 -16.7307 2.00000
19 -16.4353 2.00000
20 -16.3151 2.00000
21 -13.7676 2.00000
22 -13.7284 2.00000
23 -13.4808 2.00000
24 -13.3289 2.00000
25 -13.0547 2.00000
26 -12.9556 2.00000
27 -12.5518 2.00000
28 -12.4271 2.00000
29 -12.4055 2.00000
30 -12.3242 2.00000
31 -11.8468 2.00000
32 -11.8046 2.00000
33 -11.7495 2.00000
34 -11.5925 2.00000
35 -11.5053 2.00000
36 -11.4580 2.00000
37 -10.7476 2.00000
38 -10.6307 2.00000
39 -10.3641 2.00000
40 -10.3306 2.00000
41 -10.0971 2.00000
42 -10.0271 2.00000
43 -9.9011 2.00000
44 -9.8423 2.00000
45 -9.8195 2.00000
46 -9.7894 2.00000
47 -9.7398 2.00000
48 -9.6819 2.00000
49 -9.5386 2.00000
50 -9.5008 2.00000
51 -9.3957 2.00000
52 -9.3501 2.00000
53 -9.2284 2.00000
54 -9.1745 2.00000
55 -9.1326 2.00000
56 -9.1024 2.00000
57 -8.8612 2.00000
58 -8.8050 2.00000
59 -8.7739 2.00000
60 -8.6791 2.00000
61 -8.6513 2.00000
62 -8.4664 2.00000
63 -8.3456 2.00000
64 -8.2534 2.00000
65 -8.2398 2.00000
66 -8.1410 2.00000
67 -8.0491 2.00000
68 -8.0037 2.00000
69 -7.8654 2.00000
70 -7.7985 2.00000
71 -7.7551 2.00000
72 -7.5527 2.00000
73 -7.5006 2.00000
74 -7.4183 2.00000
75 -7.3311 2.00000
76 -7.2423 2.00000
77 -7.2095 2.00000
78 -7.1474 2.00000
79 -7.0627 2.00000
80 -7.0113 2.00000
81 -6.8856 2.00000
82 -6.8436 2.00000
83 -6.7322 2.00000
84 -6.6200 2.00000
85 -6.3025 2.00000
86 -6.2430 2.00000
87 -6.0410 2.00001
88 -6.0179 2.00001
89 -5.8937 2.00046
90 -5.5537 2.06810
91 -5.5113 2.03017
92 -5.4617 1.90125
93 -0.9603 -0.00000
94 -0.7130 -0.00000
95 -0.5874 -0.00000
96 -0.4619 -0.00000
97 -0.2894 -0.00000
98 -0.2799 -0.00000
99 -0.1191 -0.00000
100 -0.0356 -0.00000
101 0.0280 0.00000
102 0.1747 0.00000
103 0.2087 0.00000
104 0.2350 0.00000
105 0.2920 0.00000
106 0.3448 0.00000
107 0.4086 0.00000
108 0.4257 0.00000
109 0.4792 0.00000
110 0.4996 0.00000
111 0.5350 0.00000
112 0.5737 0.00000
113 0.6221 0.00000
114 0.6608 0.00000
115 0.7100 0.00000
116 0.7195 0.00000
117 0.7453 0.00000
118 0.7696 0.00000
119 0.8196 0.00000
120 0.8433 0.00000
121 0.8639 0.00000
122 0.8849 0.00000
123 0.9118 0.00000
124 0.9289 0.00000
125 0.9866 0.00000
126 1.0179 0.00000
127 1.0558 0.00000
128 1.0738 0.00000
129 1.0948 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.017 -0.193 -0.113 0.002 -0.030 -0.017
-3.077 1.330 -0.012 0.155 0.082 -0.001 0.017 0.009
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.113 0.082 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3094.47300 5675.21166 6515.84473 1104.89754 1087.37934 -964.08852
Hartree 5161.72695 7699.51947 8759.41891 885.09373 923.23586 -918.52856
E(xc) -724.13564 -723.60825 -724.21999 0.62676 0.39037 0.01812
Local -10237.19552-15336.85001-17280.01070 -1947.62968 -1997.36262 1894.97974
n-local -63.62056 -63.66769 -66.19550 0.31701 0.66649 0.99310
augment 10.07330 9.29973 11.91403 -2.13337 -0.59741 -0.49122
Kinetic 2734.87544 2717.32743 2759.01817 -41.94201 -13.49142 -12.73462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0402867 -10.0049121 -11.4676093 -0.7700253 0.2206134 0.1480312
in kB -1.9653886 -1.7810715 -2.0414604 -0.1370797 0.0392735 0.0263525
external PRESSURE = -1.9293068 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
-----------------------------------------------------------------------------------------------
0.953E+02 -.176E+02 0.116E+03 -.939E+02 0.174E+02 -.113E+03 -.133E+01 0.167E+00 -.336E+01 -.661E-04 -.386E-04 0.395E-04
-.204E+02 0.128E+03 -.811E+02 0.186E+02 -.125E+03 0.803E+02 0.176E+01 -.246E+01 0.782E+00 -.153E-03 -.121E-04 0.112E-03
-.301E+02 -.152E+01 0.447E+02 0.278E+02 0.327E+01 -.441E+02 0.214E+01 -.149E+01 -.627E+00 -.209E-03 0.246E-04 -.226E-04
-.706E+02 -.532E+01 0.125E+03 0.694E+02 0.380E+01 -.122E+03 0.113E+01 0.154E+01 -.328E+01 -.131E-03 -.605E-04 0.905E-05
0.678E+02 0.551E+02 -.666E+02 -.650E+02 -.550E+02 0.654E+02 -.266E+01 -.269E+00 0.110E+01 -.146E-03 -.910E-04 0.656E-04
0.115E+03 0.940E+02 0.753E+02 -.112E+03 -.938E+02 -.745E+02 -.293E+01 -.195E+00 -.847E+00 -.729E-04 0.380E-04 0.532E-04
0.165E+02 0.211E+02 -.384E+01 -.129E+02 -.212E+02 0.378E+01 -.363E+01 0.163E+00 0.573E-01 -.221E-03 -.102E-03 0.718E-04
0.135E+02 -.285E+02 0.576E+02 -.129E+02 0.252E+02 -.585E+02 -.611E+00 0.336E+01 0.893E+00 -.104E-03 -.263E-04 0.623E-04
0.177E+03 -.127E+03 -.129E+02 -.180E+03 0.129E+03 0.135E+02 0.231E+01 -.205E+01 -.591E+00 -.171E-03 -.516E-03 0.182E-03
0.937E+02 0.764E+02 -.135E+03 -.941E+02 -.773E+02 0.137E+03 0.397E+00 0.875E+00 -.221E+01 0.160E-03 0.225E-03 -.461E-03
0.649E+02 0.184E+03 -.166E+02 -.644E+02 -.187E+03 0.160E+02 -.540E+00 0.235E+01 0.684E+00 -.155E-03 0.513E-03 0.269E-03
-.807E+01 0.401E+02 0.792E+01 0.572E+01 -.425E+02 -.808E+01 0.230E+01 0.236E+01 0.218E+00 -.142E-03 -.681E-04 0.427E-04
0.974E+01 0.551E+02 0.784E+02 -.122E+02 -.531E+02 -.793E+02 0.246E+01 -.198E+01 0.922E+00 -.102E-03 0.203E-04 0.670E-04
-.236E+03 0.111E+02 -.189E+02 0.239E+03 -.111E+02 0.198E+02 -.333E+01 0.289E-01 -.855E+00 -.689E-04 -.315E-03 -.158E-03
-.172E+02 -.774E+02 -.135E+03 0.165E+02 0.779E+02 0.137E+03 0.962E+00 -.468E+00 -.215E+01 -.672E-03 -.104E-03 -.667E-04
-.138E+02 -.181E+03 0.183E+02 0.130E+02 0.182E+03 -.191E+02 0.812E+00 -.163E+01 0.109E+01 -.220E-03 0.130E-03 -.245E-03
0.116E+03 -.188E+03 -.279E+03 -.141E+03 0.186E+03 0.307E+03 0.252E+02 0.149E+01 -.286E+02 -.112E-03 -.161E-03 0.137E-03
0.150E+03 -.328E+01 0.468E+02 -.149E+03 -.670E+01 -.578E+02 -.104E+01 0.997E+01 0.110E+02 -.371E-03 -.283E-03 0.210E-03
-.114E+01 -.256E+03 -.164E+03 -.282E+02 0.248E+03 0.181E+03 0.293E+02 0.771E+01 -.171E+02 -.144E-03 -.621E-04 0.748E-04
0.894E+02 -.237E+03 0.244E+03 -.125E+03 0.249E+03 -.251E+03 0.355E+02 -.117E+02 0.705E+01 -.985E-04 -.155E-03 0.691E-05
-.230E+03 0.147E+03 -.255E+03 0.248E+03 -.129E+03 0.284E+03 -.178E+02 -.173E+02 -.290E+02 -.146E-03 -.234E-03 0.205E-03
-.106E+03 -.572E+02 0.225E+02 0.941E+02 0.682E+02 -.287E+02 0.123E+02 -.109E+02 0.623E+01 -.255E-03 -.261E-03 -.927E-04
-.100E+03 0.259E+03 -.139E+03 0.105E+03 -.234E+03 0.164E+03 -.484E+01 -.246E+02 -.251E+02 -.153E-03 -.893E-04 0.154E-03
-.207E+03 0.186E+03 0.206E+03 0.240E+03 -.196E+03 -.192E+03 -.334E+02 0.104E+02 -.143E+02 -.211E-03 0.425E-04 0.958E-05
0.132E+03 0.637E+02 -.546E+02 -.132E+03 -.653E+02 0.552E+02 -.235E+00 0.153E+01 -.604E+00 -.208E-03 0.701E-04 0.148E-04
0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.148E+03 -.158E+03 -.237E+01 0.153E+02 -.264E+01 -.893E-04 0.153E-03 0.375E-03
0.211E+03 -.304E+02 -.701E+02 -.210E+03 0.208E+02 0.794E+02 -.343E+00 0.960E+01 -.928E+01 0.285E-03 -.467E-04 -.202E-03
-.115E+03 -.100E+03 -.410E+02 0.116E+03 0.101E+03 0.410E+02 -.757E+00 -.941E+00 -.157E+00 -.382E-03 -.122E-03 -.301E-03
-.856E+02 -.133E+03 0.180E+03 0.777E+02 0.147E+03 -.180E+03 0.797E+01 -.137E+02 0.115E+00 -.133E-03 0.258E-04 -.241E-03
-.176E+03 -.941E+02 -.125E+03 0.166E+03 0.978E+02 0.136E+03 0.102E+02 -.376E+01 -.106E+02 0.572E-04 -.926E-04 -.238E-03
0.217E+02 0.430E+02 0.691E+02 -.218E+02 -.469E+02 -.727E+02 0.117E+00 0.384E+01 0.360E+01 -.177E-04 -.601E-05 0.366E-06
0.666E+02 -.541E+02 0.447E+02 -.702E+02 0.576E+02 -.463E+02 0.359E+01 -.353E+01 0.161E+01 -.828E-05 -.219E-04 0.125E-04
-.380E+02 -.853E+02 -.291E+02 0.438E+02 0.906E+02 0.277E+02 -.581E+01 -.539E+01 0.144E+01 -.899E-06 -.152E-04 0.642E-05
0.394E+01 0.725E+02 0.261E+02 -.443E+01 -.765E+02 -.296E+02 0.482E+00 0.404E+01 0.350E+01 -.359E-04 0.148E-05 0.278E-04
0.133E+02 0.442E+02 -.727E+02 -.152E+02 -.460E+02 0.774E+02 0.185E+01 0.179E+01 -.474E+01 -.357E-04 -.494E-05 0.307E-04
-.511E+02 0.158E+02 -.322E+02 0.563E+02 -.148E+02 0.329E+02 -.521E+01 -.102E+01 -.654E+00 -.275E-04 -.566E-05 0.352E-04
-.483E+02 -.371E+02 0.830E+01 0.530E+02 0.397E+02 -.832E+01 -.467E+01 -.264E+01 0.338E-01 -.618E-04 -.305E-06 -.880E-05
0.462E+01 0.305E+02 0.674E+02 -.486E+01 -.334E+02 -.718E+02 0.194E+00 0.297E+01 0.445E+01 -.460E-04 0.522E-05 -.186E-04
-.286E+01 0.303E+02 -.440E+02 0.293E+01 -.335E+02 0.482E+02 -.198E+00 0.340E+01 -.426E+01 -.488E-04 0.185E-05 0.132E-04
-.710E+02 -.923E+02 -.366E+02 0.774E+02 0.974E+02 0.381E+02 -.637E+01 -.508E+01 -.151E+01 -.598E-04 -.332E-04 0.467E-05
-.709E+02 -.491E+02 0.722E+02 0.781E+02 0.508E+02 -.760E+02 -.714E+01 -.165E+01 0.387E+01 -.751E-05 -.271E-04 -.563E-06
0.305E+02 -.470E+02 -.380E+02 -.308E+02 0.489E+02 0.404E+02 0.314E+00 -.192E+01 -.241E+01 -.295E-04 -.987E-04 -.740E-05
0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 -.133E-04 -.806E-04 0.645E-04
0.329E+02 0.507E+02 -.233E+02 -.337E+02 -.537E+02 0.236E+02 0.822E+00 0.299E+01 -.284E+00 0.571E-04 0.117E-03 -.622E-04
0.281E+01 -.325E+01 -.555E+02 -.137E+01 0.425E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 -.167E-05 0.226E-05 -.101E-03
-.177E+02 0.497E+02 -.141E+02 0.206E+02 -.506E+02 0.149E+02 -.284E+01 0.907E+00 -.779E+00 -.566E-04 0.685E-04 0.315E-04
0.401E+02 0.566E+02 -.511E+01 -.421E+02 -.588E+02 0.574E+01 0.205E+01 0.225E+01 -.626E+00 0.254E-04 0.117E-03 0.244E-04
-.342E+02 -.107E+02 0.612E+02 0.399E+02 0.140E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.652E-04 -.508E-05 0.760E-04
0.840E+02 0.133E+01 0.623E+02 -.900E+02 0.730E-01 -.660E+02 0.602E+01 -.140E+01 0.364E+01 0.453E-04 0.174E-04 0.911E-04
0.341E+02 -.776E+02 -.371E+02 -.341E+02 0.844E+02 0.397E+02 0.706E-01 -.673E+01 -.262E+01 0.431E-04 -.125E-03 -.818E-04
0.840E+02 0.414E+01 0.468E+02 -.889E+02 -.503E+01 -.521E+02 0.487E+01 0.885E+00 0.523E+01 0.128E-03 0.180E-04 0.502E-04
0.178E+02 -.342E+02 0.685E+02 -.206E+02 0.372E+02 -.718E+02 0.273E+01 -.306E+01 0.328E+01 -.444E-04 0.777E-05 -.209E-04
-.839E+02 -.448E+01 0.441E+02 0.890E+02 0.499E+01 -.456E+02 -.506E+01 -.514E+00 0.143E+01 -.174E-04 -.893E-05 -.249E-05
-.326E+02 0.102E+03 -.196E+02 0.324E+02 -.110E+03 0.176E+02 0.258E+00 0.781E+01 0.200E+01 -.232E-04 -.379E-04 0.297E-04
0.335E+02 -.116E+02 0.305E+02 -.361E+02 0.145E+02 -.336E+02 0.285E+01 -.328E+01 0.325E+01 -.426E-04 -.104E-04 0.386E-06
0.965E+01 -.704E+01 -.761E+02 -.982E+01 0.911E+01 0.810E+02 0.177E+00 -.207E+01 -.495E+01 -.442E-04 -.246E-04 0.345E-04
0.427E+02 0.640E+02 -.199E+02 -.452E+02 -.688E+02 0.202E+02 0.248E+01 0.473E+01 -.226E+00 -.325E-04 -.176E-04 0.268E-04
0.368E+02 0.767E+02 0.163E+02 -.383E+02 -.819E+02 -.166E+02 0.142E+01 0.518E+01 0.340E+00 -.200E-04 -.153E-04 0.147E-04
0.356E+02 -.680E+01 0.685E+02 -.370E+02 0.913E+01 -.731E+02 0.141E+01 -.234E+01 0.459E+01 -.325E-04 0.371E-04 -.319E-04
0.572E+02 0.462E+01 -.230E+02 -.603E+02 -.240E+01 0.269E+02 0.304E+01 -.223E+01 -.386E+01 -.441E-04 0.217E-04 0.387E-04
-.221E+02 0.127E+03 -.136E+02 0.228E+02 -.135E+03 0.135E+02 -.770E+00 0.825E+01 0.896E-01 -.192E-04 -.178E-04 0.299E-04
0.156E+02 0.305E+02 0.111E+03 -.188E+02 -.313E+02 -.119E+03 0.318E+01 0.810E+00 0.763E+01 -.471E-04 0.433E-05 -.427E-04
-.576E+02 0.213E+02 -.400E+02 0.590E+02 -.226E+02 0.424E+02 -.136E+01 0.126E+01 -.248E+01 -.173E-05 -.942E-04 -.268E-05
-.702E+02 0.181E+01 0.335E+02 0.722E+02 -.183E+01 -.358E+02 -.197E+01 0.252E-01 0.236E+01 0.131E-04 -.317E-04 -.453E-04
0.110E+02 -.521E+02 -.265E+02 -.127E+02 0.546E+02 0.268E+02 0.167E+01 -.256E+01 -.278E+00 -.140E-03 0.545E-04 -.137E-04
0.658E+00 0.136E+02 -.523E+02 -.169E+01 -.158E+02 0.543E+02 0.101E+01 0.219E+01 -.196E+01 -.124E-03 -.837E-04 0.372E-04
0.250E+02 -.360E+02 0.136E+01 -.280E+02 0.360E+02 -.112E+01 0.298E+01 0.123E-01 -.262E+00 -.752E-04 0.179E-04 -.232E-04
-.230E+02 -.650E+02 0.547E+00 0.240E+02 0.678E+02 -.967E-02 -.102E+01 -.285E+01 -.571E+00 -.413E-04 0.411E-04 -.418E-04
0.183E+02 0.326E+02 0.660E+02 -.218E+02 -.381E+02 -.692E+02 0.351E+01 0.542E+01 0.319E+01 -.371E-04 -.531E-05 -.397E-04
-.899E+02 -.249E+02 0.531E+02 0.966E+02 0.255E+02 -.557E+02 -.670E+01 -.555E+00 0.259E+01 -.171E-04 0.127E-05 -.327E-04
-.787E+02 0.414E+02 -.382E+02 0.832E+02 -.466E+02 0.402E+02 -.449E+01 0.521E+01 -.202E+01 0.195E-03 -.239E-03 0.642E-04
-.675E+02 -.730E+02 0.135E+02 0.711E+02 0.786E+02 -.163E+02 -.356E+01 -.557E+01 0.276E+01 0.149E-03 0.225E-03 -.139E-03
-----------------------------------------------------------------------------------------------
-.433E+02 0.224E+02 0.919E+02 -.284E-13 0.114E-12 -.171E-12 0.433E+02 -.225E+02 -.919E+02 -.510E-02 -.185E-02 0.159E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75412 10.71639 6.34441 0.011826 0.001125 0.005645
11.13205 8.53703 8.54117 0.006568 -0.001682 0.001709
13.88350 10.40673 6.18750 -0.199262 0.264620 0.031385
17.50472 6.93678 4.63357 0.002510 0.013194 0.000519
15.58374 7.78216 6.93779 0.115654 -0.161984 -0.089848
15.19912 4.94297 4.01033 0.003809 0.006362 -0.003944
10.18303 10.05634 8.01025 -0.045926 -0.002605 0.004391
12.41137 11.55873 6.28163 -0.025243 0.063778 -0.019177
7.02552 9.72885 8.35034 -0.017454 -0.029789 0.006492
5.35492 8.06732 10.19951 0.004022 0.015242 -0.006134
6.90416 6.75420 7.86282 -0.010604 0.014228 -0.006441
17.36143 7.60817 6.38829 -0.043339 -0.085652 0.049163
17.02619 5.15505 4.36493 0.000879 -0.006280 -0.010265
19.35274 10.00586 6.89343 0.022144 -0.035418 0.045873
19.07532 12.17840 8.95407 0.224729 0.078866 0.114350
18.17136 12.70056 6.10729 -0.025186 0.019894 0.265746
10.28021 11.26178 9.13924 0.010142 -0.010217 -0.005913
8.59540 9.61656 7.89122 0.030947 -0.004730 -0.002912
12.45930 12.44717 7.70807 0.005089 -0.017086 -0.001936
12.42099 12.57650 4.96483 -0.018229 0.019324 -0.008610
18.22021 6.62671 7.40868 0.024438 0.002202 -0.006498
18.04086 9.10888 6.46367 0.012614 0.046809 -0.013628
17.48464 4.38243 5.77901 -0.014477 -0.000016 -0.005038
17.91773 4.41513 3.16660 -0.002005 0.014963 0.005686
6.43601 8.15443 8.82184 0.005859 0.004211 -0.000191
6.94070 7.00152 6.15856 0.000615 -0.014277 -0.000745
3.92972 9.03403 10.09179 0.000362 -0.005534 0.006908
18.88794 11.62748 7.29962 -0.077749 -0.002493 -0.179214
18.50103 12.31972 4.46367 0.036634 -0.054521 -0.060008
20.66607 12.57471 9.49647 -0.094948 -0.015887 -0.001854
10.74068 9.90774 5.59391 -0.002283 -0.001191 0.000044
10.00616 11.45984 6.01443 0.002486 -0.005533 0.001181
10.99382 11.90443 8.94339 0.001790 0.003936 0.000163
11.03243 7.71707 7.81369 -0.002280 -0.001582 0.001222
10.75181 8.17589 9.50872 0.000433 -0.001569 -0.000191
12.20341 8.75657 8.66557 0.001017 -0.002184 0.000654
14.83691 10.95970 6.17588 -0.006662 -0.002422 0.015393
13.84072 9.79493 5.27292 -0.050052 0.042077 -0.008501
13.91244 9.72350 7.04896 -0.123092 0.209694 -0.054590
13.21704 13.03326 7.86238 -0.000734 0.005196 -0.003097
13.27125 12.75269 4.53327 0.003381 0.008319 0.005638
6.85185 10.64173 9.52057 0.003824 0.003152 -0.002670
6.25976 10.25970 7.18490 0.003488 0.004717 -0.005057
4.96816 6.63342 10.32150 0.003786 -0.003212 0.003239
6.04599 8.55410 11.42802 0.002609 0.003335 0.002857
8.28192 6.32042 8.23645 0.001844 -0.001723 -0.002815
5.91012 5.68584 8.16692 0.000520 0.000063 0.001742
7.73370 7.48155 5.73947 -0.002348 0.001226 0.000355
6.08645 7.21483 5.64846 0.001158 0.001885 0.002691
3.92378 9.98575 10.44852 0.002848 0.000761 -0.001062
3.24951 8.91533 9.34533 0.001520 -0.001084 0.000199
16.92226 7.57215 3.94443 -0.001172 0.000601 -0.006980
18.56454 7.03970 4.33972 0.001880 -0.000316 -0.001669
18.17368 5.68391 7.14643 0.001324 0.005722 -0.000894
15.01029 8.44168 6.26944 0.259868 -0.322188 0.086796
15.54731 8.21176 7.95055 0.007062 -0.003630 0.003887
15.08014 6.80398 6.97353 0.025598 -0.031932 0.010751
14.91902 3.88091 3.94048 0.002927 -0.002448 0.002558
14.92221 5.42663 3.05969 -0.002526 -0.006157 0.003161
14.58645 5.40155 4.80124 0.003736 -0.007000 0.004109
17.56434 3.41550 5.74531 0.008009 -0.001043 -0.001222
17.52146 4.33490 2.28580 -0.001167 0.000249 -0.004505
20.01293 9.42956 8.10310 -0.003336 0.005258 -0.010498
20.30474 9.99728 5.74377 -0.007870 0.008037 -0.006062
18.25719 13.42362 9.05618 -0.023034 -0.004799 -0.016572
18.59155 11.12017 9.88460 -0.018757 -0.010996 -0.023788
16.67928 12.68227 6.23004 -0.003432 0.003005 -0.022298
18.67922 14.07608 6.38790 -0.002384 -0.003983 -0.034281
18.01341 11.54477 4.02092 -0.020839 -0.012046 -0.030811
19.45150 12.38589 4.10650 0.019266 0.004383 -0.019888
21.30704 11.83160 9.76731 -0.020134 0.022092 -0.014866
21.17439 13.35778 9.09051 -0.012687 -0.023321 0.010167
-----------------------------------------------------------------------------------
total drift: -0.012216 -0.009128 0.023607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3566744451 eV
energy without entropy= -383.3951576805 energy(sigma->0) = -383.36950219
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.673 1.506 0.017 2.197
4 0.672 1.491 0.013 2.176
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 302.769
User time (sec): 298.559
System time (sec): 4.210
Elapsed time (sec): 302.911
Maximum memory used (kb): 2882680.
Average memory used (kb): N/A
Minor page faults: 239989
Major page faults: 0
Voluntary context switches: 3564