./iterations/neb0_image07_iter6_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:30:29
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.547 0.582 0.485- 55 1.08 56 1.09 57 1.12 12 1.84
6 0.592 0.777 0.482- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.474 0.365- 45 1.48 44 1.51 27 1.71 25 1.73
11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.84 4 1.87
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.74 28 1.75
17 0.285 0.522 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.66
22 0.622 0.501 0.458- 12 1.64 14 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.453- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.575- 49 1.02 48 1.02 11 1.72
27 0.472 0.554 0.369- 51 1.03 50 1.03 10 1.71
28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76
29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.74
30 0.603 0.259 0.322- 72 1.02 71 1.02 15 1.72
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.51
45 0.455 0.457 0.269- 10 1.48
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.326- 27 1.03
51 0.479 0.576 0.429- 27 1.03
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.613 0.626 0.302- 21 0.98
55 0.546 0.572 0.556- 5 1.08
56 0.526 0.544 0.453- 5 1.09
57 0.531 0.632 0.472- 5 1.12
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.555- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.613 0.221 0.364- 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)
0.218081050 0.526327270 0.330941200
0.270075320 0.396171090 0.282059980
0.139877690 0.455106150 0.232195170
0.642165690 0.639481150 0.481642240
0.547161110 0.582109010 0.485460660
0.592154200 0.776611420 0.481627070
0.272056920 0.489360640 0.289166630
0.171412590 0.534842020 0.249938010
0.363521350 0.538460530 0.365148670
0.451873350 0.473642920 0.365003820
0.377752230 0.421560600 0.489885040
0.602853900 0.575781800 0.434489090
0.639761690 0.726142090 0.436965020
0.632820130 0.422896590 0.430164720
0.568186450 0.321250310 0.359748620
0.562662190 0.367514020 0.554048140
0.284645230 0.522470000 0.191317050
0.312030180 0.509675550 0.360050580
0.195911260 0.560685760 0.155656480
0.136067800 0.595912130 0.276854760
0.600100290 0.583922410 0.324171250
0.622274580 0.501049590 0.458115420
0.635379880 0.715355130 0.326396120
0.687308490 0.767502980 0.452564030
0.398307340 0.475614840 0.406771550
0.348751410 0.459189580 0.574972070
0.472322280 0.553563110 0.369067170
0.587631550 0.371010230 0.448778950
0.598231330 0.386327620 0.641808180
0.602986490 0.258967650 0.322494690
0.206506830 0.497710330 0.389404970
0.225950130 0.577140850 0.355109250
0.259111680 0.542538640 0.160577020
0.264928340 0.373187210 0.347922400
0.301804680 0.377133390 0.255312930
0.243310390 0.379047900 0.237393230
0.113361500 0.461279450 0.182134660
0.124342930 0.437342550 0.294376390
0.162292280 0.415295310 0.208567650
0.177426760 0.583734140 0.112441620
0.107693240 0.583595890 0.302921320
0.379886930 0.558517590 0.275300800
0.362378790 0.597365030 0.426195670
0.476745090 0.421925190 0.418468590
0.454851220 0.456643650 0.269121000
0.346396340 0.372260230 0.449305080
0.417349940 0.387173720 0.528834940
0.317152110 0.475706460 0.564050550
0.364729910 0.489590620 0.618943620
0.497320240 0.568757020 0.326199410
0.478562570 0.576291460 0.429339930
0.637939670 0.641025410 0.554785230
0.676179330 0.620745770 0.469300180
0.612629780 0.626349690 0.302358970
0.545974980 0.572055650 0.555930920
0.526125180 0.544407830 0.453468370
0.531315820 0.631719100 0.472288910
0.591388370 0.827022630 0.452228690
0.594199780 0.782120500 0.554568540
0.560069140 0.752448030 0.466421530
0.643447920 0.752784200 0.288469560
0.687691510 0.802547890 0.497172880
0.644452930 0.418012290 0.333488220
0.672099290 0.402705100 0.485053550
0.526255440 0.289675780 0.392726950
0.559842630 0.364543610 0.280272590
0.525777720 0.416925860 0.561300840
0.545709740 0.298115400 0.566660500
0.604692440 0.434971450 0.656839970
0.625205500 0.357135410 0.654994510
0.627641330 0.270017160 0.278338800
0.612573500 0.221233330 0.363715000
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)
0.21808105 0.52632727 0.33094120
0.27007532 0.39617109 0.28205998
0.13987769 0.45510615 0.23219517
0.64216569 0.63948115 0.48164224
0.54716111 0.58210901 0.48546066
0.59215420 0.77661142 0.48162707
0.27205692 0.48936064 0.28916663
0.17141259 0.53484202 0.24993801
0.36352135 0.53846053 0.36514867
0.45187335 0.47364292 0.36500382
0.37775223 0.42156060 0.48988504
0.60285390 0.57578180 0.43448909
0.63976169 0.72614209 0.43696502
0.63282013 0.42289659 0.43016472
0.56818645 0.32125031 0.35974862
0.56266219 0.36751402 0.55404814
0.28464523 0.52247000 0.19131705
0.31203018 0.50967555 0.36005058
0.19591126 0.56068576 0.15565648
0.13606780 0.59591213 0.27685476
0.60010029 0.58392241 0.32417125
0.62227458 0.50104959 0.45811542
0.63537988 0.71535513 0.32639612
0.68730849 0.76750298 0.45256403
0.39830734 0.47561484 0.40677155
0.34875141 0.45918958 0.57497207
0.47232228 0.55356311 0.36906717
0.58763155 0.37101023 0.44877895
0.59823133 0.38632762 0.64180818
0.60298649 0.25896765 0.32249469
0.20650683 0.49771033 0.38940497
0.22595013 0.57714085 0.35510925
0.25911168 0.54253864 0.16057702
0.26492834 0.37318721 0.34792240
0.30180468 0.37713339 0.25531293
0.24331039 0.37904790 0.23739323
0.11336150 0.46127945 0.18213466
0.12434293 0.43734255 0.29437639
0.16229228 0.41529531 0.20856765
0.17742676 0.58373414 0.11244162
0.10769324 0.58359589 0.30292132
0.37988693 0.55851759 0.27530080
0.36237879 0.59736503 0.42619567
0.47674509 0.42192519 0.41846859
0.45485122 0.45664365 0.26912100
0.34639634 0.37226023 0.44930508
0.41734994 0.38717372 0.52883494
0.31715211 0.47570646 0.56405055
0.36472991 0.48959062 0.61894362
0.49732024 0.56875702 0.32619941
0.47856257 0.57629146 0.42933993
0.63793967 0.64102541 0.55478523
0.67617933 0.62074577 0.46930018
0.61262978 0.62634969 0.30235897
0.54597498 0.57205565 0.55593092
0.52612518 0.54440783 0.45346837
0.53131582 0.63171910 0.47228891
0.59138837 0.82702263 0.45222869
0.59419978 0.78212050 0.55456854
0.56006914 0.75244803 0.46642153
0.64344792 0.75278420 0.28846956
0.68769151 0.80254789 0.49717288
0.64445293 0.41801229 0.33348822
0.67209929 0.40270510 0.48505355
0.52625544 0.28967578 0.39272695
0.55984263 0.36454361 0.28027259
0.52577772 0.41692586 0.56130084
0.54570974 0.29811540 0.56666050
0.60469244 0.43497145 0.65683997
0.62520550 0.35713541 0.65499451
0.62764133 0.27001716 0.27833880
0.61257350 0.22123333 0.36371500
position of ions in cartesian coordinates (Angst):
6.54243150 10.52654540 4.96411800
8.10225960 7.92342180 4.23089970
4.19633070 9.10212300 3.48292755
19.26497070 12.78962300 7.22463360
16.41483330 11.64218020 7.28190990
17.76462600 15.53222840 7.22440605
8.16170760 9.78721280 4.33749945
5.14237770 10.69684040 3.74907015
10.90564050 10.76921060 5.47723005
13.55620050 9.47285840 5.47505730
11.33256690 8.43121200 7.34827560
18.08561700 11.51563600 6.51733635
19.19285070 14.52284180 6.55447530
18.98460390 8.45793180 6.45247080
17.04559350 6.42500620 5.39622930
16.87986570 7.35028040 8.31072210
8.53935690 10.44940000 2.86975575
9.36090540 10.19351100 5.40075870
5.87733780 11.21371520 2.33484720
4.08203400 11.91824260 4.15282140
18.00300870 11.67844820 4.86256875
18.66823740 10.02099180 6.87173130
19.06139640 14.30710260 4.89594180
20.61925470 15.35005960 6.78846045
11.94922020 9.51229680 6.10157325
10.46254230 9.18379160 8.62458105
14.16966840 11.07126220 5.53600755
17.62894650 7.42020460 6.73168425
17.94693990 7.72655240 9.62712270
18.08959470 5.17935300 4.83742035
6.19520490 9.95420660 5.84107455
6.77850390 11.54281700 5.32663875
7.77335040 10.85077280 2.40865530
7.94785020 7.46374420 5.21883600
9.05414040 7.54266780 3.82969395
7.29931170 7.58095800 3.56089845
3.40084500 9.22558900 2.73201990
3.73028790 8.74685100 4.41564585
4.86876840 8.30590620 3.12851475
5.32280280 11.67468280 1.68662430
3.23079720 11.67191780 4.54381980
11.39660790 11.17035180 4.12951200
10.87136370 11.94730060 6.39293505
14.30235270 8.43850380 6.27702885
13.64553660 9.13287300 4.03681500
10.39189020 7.44520460 6.73957620
12.52049820 7.74347440 7.93252410
9.51456330 9.51412920 8.46075825
10.94189730 9.79181240 9.28415430
14.91960720 11.37514040 4.89299115
14.35687710 11.52582920 6.44009895
19.13819010 12.82050820 8.32177845
20.28537990 12.41491540 7.03950270
18.37889340 12.52699380 4.53538455
16.37924940 11.44111300 8.33896380
15.78375540 10.88815660 6.80202555
15.93947460 12.63438200 7.08433365
17.74165110 16.54045260 6.78343035
17.82599340 15.64241000 8.31852810
16.80207420 15.04896060 6.99632295
19.30343760 15.05568400 4.32704340
20.63074530 16.05095780 7.45759320
19.33358790 8.36024580 5.00232330
20.16297870 8.05410200 7.27580325
15.78766320 5.79351560 5.89090425
16.79527890 7.29087220 4.20408885
15.77333160 8.33851720 8.41951260
16.37129220 5.96230800 8.49990750
18.14077320 8.69942900 9.85259955
18.75616500 7.14270820 9.82491765
18.82923990 5.40034320 4.17508200
18.37720500 4.42466660 5.45572500
--------------------------------------------------------------------------------------------------------
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 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2397
Maximum index for augmentation-charges 1420 (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) : 0.1451989E+04 (-0.4423924E+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 = 15099.87809268
-Hartree energ DENC = -20614.76751895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48750047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03723541
eigenvalues EBANDS = -1103.42149483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.98929615 eV
energy without entropy = 1452.02653155 energy(sigma->0) = 1452.00170795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222711E+04 (-0.1147029E+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 = 15099.87809268
-Hartree energ DENC = -20614.76751895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48750047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05596468
eigenvalues EBANDS = -2326.22574948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.27824157 eV
energy without entropy = 229.22227690 energy(sigma->0) = 229.25958668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5900864E+03 (-0.5867113E+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 = 15099.87809268
-Hartree energ DENC = -20614.76751895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48750047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04091650
eigenvalues EBANDS = -2916.29713831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.80819543 eV
energy without entropy = -360.84911193 energy(sigma->0) = -360.82183427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7192191E+02 (-0.7164563E+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 = 15099.87809268
-Hartree energ DENC = -20614.76751895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48750047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04035850
eigenvalues EBANDS = -2988.21849442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.73010954 eV
energy without entropy = -432.77046804 energy(sigma->0) = -432.74356238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1626945E+01 (-0.1624202E+01)
number of electron 183.9999933 magnetization
augmentation part 8.2776701 magnetization
Broyden mixing:
rms(total) = 0.42637E+01 rms(broyden)= 0.42612E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -20614.76751895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48750047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04062062
eigenvalues EBANDS = -2989.84570201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35705501 eV
energy without entropy = -434.39767563 energy(sigma->0) = -434.37059521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4575370E+02 (-0.1468627E+02)
number of electron 183.9999940 magnetization
augmentation part 6.3865333 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21042.45297975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.67604243
PAW double counting = 10141.75737972 -9996.26464285
entropy T*S EENTRO = 0.05260227
eigenvalues EBANDS = -2536.49155862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60335853 eV
energy without entropy = -388.65596080 energy(sigma->0) = -388.62089262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464356E+01 (-0.1321493E+01)
number of electron 183.9999941 magnetization
augmentation part 6.0995914 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21186.06629237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.84426809
PAW double counting = 15065.79789516 -14921.03563239
entropy T*S EENTRO = 0.03973182
eigenvalues EBANDS = -2396.83877072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.13900213 eV
energy without entropy = -385.17873395 energy(sigma->0) = -385.15224607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1426067E+01 (-0.2549075E+00)
number of electron 183.9999940 magnetization
augmentation part 6.1938573 magnetization
Broyden mixing:
rms(total) = 0.43512E+00 rms(broyden)= 0.43505E+00
rms(prec ) = 0.45421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.2483 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21260.36532154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.82654841
PAW double counting = 17317.55571738 -17173.01072828
entropy T*S EENTRO = 0.03738335
eigenvalues EBANDS = -2324.87633283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71293523 eV
energy without entropy = -383.75031858 energy(sigma->0) = -383.72539634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5572605E+00 (-0.8649011E-01)
number of electron 183.9999939 magnetization
augmentation part 6.1665289 magnetization
Broyden mixing:
rms(total) = 0.12778E+00 rms(broyden)= 0.12764E+00
rms(prec ) = 0.14792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.2781 1.1442 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21342.12827636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86825782
PAW double counting = 18986.11034885 -18841.86577157
entropy T*S EENTRO = 0.03665819
eigenvalues EBANDS = -2246.29668996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15567475 eV
energy without entropy = -383.19233294 energy(sigma->0) = -383.16789415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5486393E-01 (-0.5289090E-01)
number of electron 183.9999940 magnetization
augmentation part 6.1575771 magnetization
Broyden mixing:
rms(total) = 0.85603E-01 rms(broyden)= 0.85464E-01
rms(prec ) = 0.10219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.2731 1.2586 0.9496 0.9496 0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21362.12399459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39847421
PAW double counting = 19069.91863028 -18925.64588822
entropy T*S EENTRO = 0.03449321
eigenvalues EBANDS = -2226.80232399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10081082 eV
energy without entropy = -383.13530403 energy(sigma->0) = -383.11230856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3207804E-01 (-0.8399956E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1542196 magnetization
Broyden mixing:
rms(total) = 0.80387E-01 rms(broyden)= 0.80259E-01
rms(prec ) = 0.96076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.2961 1.2120 0.8612 0.8612 0.9184 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21374.06579279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64451843
PAW double counting = 19082.30049046 -18937.99283510
entropy T*S EENTRO = 0.04969712
eigenvalues EBANDS = -2215.12460918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06873278 eV
energy without entropy = -383.11842990 energy(sigma->0) = -383.08529849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1518351E-01 (-0.1098441E-01)
number of electron 183.9999940 magnetization
augmentation part 6.1528342 magnetization
Broyden mixing:
rms(total) = 0.67158E-01 rms(broyden)= 0.67009E-01
rms(prec ) = 0.81757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.1753 1.6376 1.1962 1.1962 0.8298 0.8298 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21379.65625691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75832159
PAW double counting = 19090.56801477 -18946.24905755
entropy T*S EENTRO = 0.05325475
eigenvalues EBANDS = -2209.64762420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05354927 eV
energy without entropy = -383.10680402 energy(sigma->0) = -383.07130086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6863306E-03 (-0.1941422E-01)
number of electron 183.9999939 magnetization
augmentation part 6.1510655 magnetization
Broyden mixing:
rms(total) = 0.10095E+00 rms(broyden)= 0.10073E+00
rms(prec ) = 0.11404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
2.2413 2.2413 1.0914 1.0914 0.7338 0.7338 0.5603 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21398.52218704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05898917
PAW double counting = 19064.85869629 -18920.48052191
entropy T*S EENTRO = 0.04538878
eigenvalues EBANDS = -2191.13302651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05286294 eV
energy without entropy = -383.09825173 energy(sigma->0) = -383.06799254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2865084E-01 (-0.2085576E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1513209 magnetization
Broyden mixing:
rms(total) = 0.63864E-01 rms(broyden)= 0.63842E-01
rms(prec ) = 0.74495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
2.4600 2.4600 1.1091 1.1091 0.8640 0.7333 0.7333 0.5312 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21407.03525547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17915768
PAW double counting = 19047.75871995 -18903.35541927
entropy T*S EENTRO = 0.04897986
eigenvalues EBANDS = -2182.74019313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02421210 eV
energy without entropy = -383.07319197 energy(sigma->0) = -383.04053872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1673663E-02 (-0.3940788E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1499994 magnetization
Broyden mixing:
rms(total) = 0.56815E-01 rms(broyden)= 0.56514E-01
rms(prec ) = 0.66196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.6044 2.6044 1.1091 1.1091 0.6191 0.6191 0.8182 0.8182 0.6510 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21418.06998253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34423482
PAW double counting = 19041.77950349 -18897.35856789
entropy T*S EENTRO = 0.05352613
eigenvalues EBANDS = -2171.89439807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02588577 eV
energy without entropy = -383.07941190 energy(sigma->0) = -383.04372781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3071148E-02 (-0.1649332E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1487293 magnetization
Broyden mixing:
rms(total) = 0.30487E-01 rms(broyden)= 0.30437E-01
rms(prec ) = 0.36971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
2.9544 2.5755 1.1024 1.1024 1.0519 1.0519 0.6157 0.6157 0.5506 0.5506
0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21426.34255994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46128330
PAW double counting = 19040.20299520 -18895.77315736
entropy T*S EENTRO = 0.05155182
eigenvalues EBANDS = -2163.74272592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02281462 eV
energy without entropy = -383.07436644 energy(sigma->0) = -383.03999856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4227418E-02 (-0.8563783E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1464197 magnetization
Broyden mixing:
rms(total) = 0.18317E-01 rms(broyden)= 0.18242E-01
rms(prec ) = 0.23743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
3.2751 2.5031 1.2097 1.2097 1.0211 0.9414 0.9414 0.6163 0.6163 0.5261
0.5261 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21433.22994124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53430358
PAW double counting = 19028.92581311 -18884.48926391
entropy T*S EENTRO = 0.05004192
eigenvalues EBANDS = -2156.93779378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02704204 eV
energy without entropy = -383.07708396 energy(sigma->0) = -383.04372268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7187100E-02 (-0.2279062E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1470347 magnetization
Broyden mixing:
rms(total) = 0.13536E-01 rms(broyden)= 0.13469E-01
rms(prec ) = 0.17558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
3.8140 2.4550 1.6125 1.2197 1.2197 0.9868 0.9868 1.0008 0.6123 0.6123
0.4989 0.4989 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21439.16912419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57413003
PAW double counting = 19018.98980736 -18874.54769981
entropy T*S EENTRO = 0.05058168
eigenvalues EBANDS = -2151.05172247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03422914 eV
energy without entropy = -383.08481081 energy(sigma->0) = -383.05108970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1205462E-01 (-0.3504933E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1464132 magnetization
Broyden mixing:
rms(total) = 0.13261E-01 rms(broyden)= 0.13217E-01
rms(prec ) = 0.15485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
4.6318 2.5150 2.1475 1.1749 1.1749 0.9823 0.9823 0.8892 0.8892 0.6184
0.6184 0.5017 0.5017 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21448.00867579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63309640
PAW double counting = 19009.31819525 -18864.87283861
entropy T*S EENTRO = 0.05011255
eigenvalues EBANDS = -2142.28597183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04628376 eV
energy without entropy = -383.09639630 energy(sigma->0) = -383.06298794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7012441E-02 (-0.2791065E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1468317 magnetization
Broyden mixing:
rms(total) = 0.79373E-02 rms(broyden)= 0.78880E-02
rms(prec ) = 0.95108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
5.5338 2.5395 2.2169 1.1970 1.1970 1.2017 1.0016 1.0016 0.8882 0.6176
0.6176 0.6627 0.4974 0.4974 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21452.28236625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64974223
PAW double counting = 19003.96381600 -18859.51689047
entropy T*S EENTRO = 0.05081088
eigenvalues EBANDS = -2138.03820685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05329620 eV
energy without entropy = -383.10410707 energy(sigma->0) = -383.07023316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4917283E-02 (-0.7523394E-04)
number of electron 183.9999940 magnetization
augmentation part 6.1464448 magnetization
Broyden mixing:
rms(total) = 0.49195E-02 rms(broyden)= 0.49150E-02
rms(prec ) = 0.58610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
5.8425 2.5616 2.5616 1.2964 1.2964 1.1005 1.0419 1.0419 0.8651 0.8651
0.6187 0.6187 0.6550 0.4999 0.4999 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21454.16145816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65425307
PAW double counting = 19003.90324267 -18859.45581745
entropy T*S EENTRO = 0.05054329
eigenvalues EBANDS = -2136.16877517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05821348 eV
energy without entropy = -383.10875677 energy(sigma->0) = -383.07506124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5123763E-02 (-0.4190542E-04)
number of electron 183.9999940 magnetization
augmentation part 6.1461214 magnetization
Broyden mixing:
rms(total) = 0.50047E-02 rms(broyden)= 0.49901E-02
rms(prec ) = 0.57376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
6.5834 3.0838 2.4317 1.5137 1.5137 1.2856 1.0170 1.0170 0.9168 0.9168
0.6188 0.6188 0.7358 0.7358 0.4991 0.4991 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21455.06904174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65217977
PAW double counting = 19011.09652947 -18866.65041605
entropy T*S EENTRO = 0.05036511
eigenvalues EBANDS = -2135.26275208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06333724 eV
energy without entropy = -383.11370235 energy(sigma->0) = -383.08012561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4850073E-02 (-0.2975338E-04)
number of electron 183.9999940 magnetization
augmentation part 6.1462505 magnetization
Broyden mixing:
rms(total) = 0.48095E-02 rms(broyden)= 0.48021E-02
rms(prec ) = 0.54589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
7.0022 3.3130 2.2154 2.2154 1.2085 1.2085 1.2051 1.2051 0.9251 0.9251
0.6190 0.6190 0.9980 0.7395 0.7395 0.4987 0.4987 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21455.75547140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64115908
PAW double counting = 19014.82020472 -18870.37355928
entropy T*S EENTRO = 0.05026801
eigenvalues EBANDS = -2134.57058672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06818732 eV
energy without entropy = -383.11845532 energy(sigma->0) = -383.08494332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2461294E-02 (-0.3307859E-04)
number of electron 183.9999940 magnetization
augmentation part 6.1464857 magnetization
Broyden mixing:
rms(total) = 0.37100E-02 rms(broyden)= 0.36896E-02
rms(prec ) = 0.41210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
7.2588 3.5372 2.3724 2.3724 1.3022 1.3022 1.1665 1.1665 0.9059 0.9059
1.0113 0.6192 0.6192 0.8048 0.8048 0.6402 0.4989 0.4989 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.00128629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63520158
PAW double counting = 19015.36600842 -18870.91846599
entropy T*S EENTRO = 0.05058166
eigenvalues EBANDS = -2134.32248626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07064861 eV
energy without entropy = -383.12123027 energy(sigma->0) = -383.08750916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1134586E-02 (-0.6630848E-05)
number of electron 183.9999940 magnetization
augmentation part 6.1464046 magnetization
Broyden mixing:
rms(total) = 0.27461E-02 rms(broyden)= 0.27430E-02
rms(prec ) = 0.30632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
7.5616 3.9047 2.3898 2.3898 0.9946 0.9946 1.2433 1.2433 1.1601 1.1601
1.0588 0.6192 0.6192 0.8348 0.8348 0.8255 0.6736 0.4989 0.4989 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.11612759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63362460
PAW double counting = 19016.10189560 -18871.65433680
entropy T*S EENTRO = 0.05052932
eigenvalues EBANDS = -2134.20716660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07178320 eV
energy without entropy = -383.12231251 energy(sigma->0) = -383.08862630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5583777E-03 (-0.2764224E-05)
number of electron 183.9999940 magnetization
augmentation part 6.1463476 magnetization
Broyden mixing:
rms(total) = 0.12496E-02 rms(broyden)= 0.12464E-02
rms(prec ) = 0.14161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
7.8513 4.3945 2.5372 2.5372 1.5449 1.5449 1.2322 1.0529 1.0529 1.0316
1.0316 0.6191 0.6191 0.9570 0.9570 0.9188 0.9188 0.6655 0.4989 0.4989
0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.18218286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63297007
PAW double counting = 19016.57907525 -18872.13173968
entropy T*S EENTRO = 0.05046900
eigenvalues EBANDS = -2134.14073163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07234157 eV
energy without entropy = -383.12281057 energy(sigma->0) = -383.08916457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8324217E-03 (-0.7481967E-05)
number of electron 183.9999940 magnetization
augmentation part 6.1461076 magnetization
Broyden mixing:
rms(total) = 0.16754E-02 rms(broyden)= 0.16675E-02
rms(prec ) = 0.18503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
7.9466 4.7786 2.6246 2.6246 1.8532 1.0425 1.0425 1.2225 1.2225 1.1286
1.1286 0.6191 0.6191 0.9361 0.9361 0.9815 0.3149 0.4988 0.4988 0.8024
0.8024 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.27020145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63287287
PAW double counting = 19015.47717251 -18871.03010004
entropy T*S EENTRO = 0.05034146
eigenvalues EBANDS = -2134.05305761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07317400 eV
energy without entropy = -383.12351545 energy(sigma->0) = -383.08995448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1862919E-03 (-0.8954085E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1461485 magnetization
Broyden mixing:
rms(total) = 0.81881E-03 rms(broyden)= 0.81787E-03
rms(prec ) = 0.88251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
8.1200 4.9051 2.6022 2.6022 1.6278 1.6278 1.0909 1.0909 1.1800 1.1800
1.2068 0.6191 0.6191 0.9004 0.9004 0.8440 0.8440 0.9047 0.9047 0.3149
0.4989 0.4989 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.28783912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63239795
PAW double counting = 19014.97950796 -18870.53250106
entropy T*S EENTRO = 0.05041135
eigenvalues EBANDS = -2134.03513564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07336029 eV
energy without entropy = -383.12377164 energy(sigma->0) = -383.09016407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7863271E-04 (-0.2973019E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1461868 magnetization
Broyden mixing:
rms(total) = 0.59970E-03 rms(broyden)= 0.59953E-03
rms(prec ) = 0.65805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
8.3132 5.2242 2.6093 2.6093 1.9344 1.2331 1.2331 1.4436 1.4436 1.1593
1.1593 0.9541 0.9541 0.6191 0.6191 0.9256 0.9256 0.9888 0.3149 0.4988
0.4988 0.7987 0.7987 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.30618881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63237989
PAW double counting = 19014.99462874 -18870.54762328
entropy T*S EENTRO = 0.05040831
eigenvalues EBANDS = -2134.01684204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07343892 eV
energy without entropy = -383.12384723 energy(sigma->0) = -383.09024169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1064826E-03 (-0.3374950E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1462159 magnetization
Broyden mixing:
rms(total) = 0.26851E-03 rms(broyden)= 0.26792E-03
rms(prec ) = 0.30828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
8.4844 5.5017 2.8613 2.5022 1.7546 1.7546 1.2254 1.2254 1.2482 1.2482
1.0925 1.0925 0.6191 0.6191 0.9608 0.9608 1.0408 1.0408 0.3149 0.4988
0.4988 0.8304 0.8304 0.8610 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.32455423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63238135
PAW double counting = 19014.86035860 -18870.41337413
entropy T*S EENTRO = 0.05041349
eigenvalues EBANDS = -2133.99856876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07354540 eV
energy without entropy = -383.12395890 energy(sigma->0) = -383.09034990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5052967E-04 (-0.3133229E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1462457 magnetization
Broyden mixing:
rms(total) = 0.40488E-03 rms(broyden)= 0.40336E-03
rms(prec ) = 0.45494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
8.5999 5.7229 3.1070 2.4170 2.0279 2.0279 1.3082 1.3082 0.6191 0.6191
1.1764 1.1764 1.0829 1.0829 1.0144 1.0144 1.0526 1.0526 0.3149 0.4988
0.4988 0.9022 0.9022 0.7998 0.7998 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.32735581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63214705
PAW double counting = 19014.85472580 -18870.40769113
entropy T*S EENTRO = 0.05044431
eigenvalues EBANDS = -2133.99566444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07359593 eV
energy without entropy = -383.12404025 energy(sigma->0) = -383.09041070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4359239E-04 (-0.1601940E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1462501 magnetization
Broyden mixing:
rms(total) = 0.15099E-03 rms(broyden)= 0.15041E-03
rms(prec ) = 0.16850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
8.6918 6.0265 3.4961 2.3727 2.3727 1.7150 1.7150 1.2796 1.2796 1.2683
1.2683 1.0244 1.0244 0.6191 0.6191 0.9555 0.9555 0.9957 0.9957 0.3149
0.4988 0.4988 0.9398 0.8136 0.8136 0.8325 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.33415367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63219259
PAW double counting = 19014.86461406 -18870.41754011
entropy T*S EENTRO = 0.05042500
eigenvalues EBANDS = -2133.98897566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07363952 eV
energy without entropy = -383.12406452 energy(sigma->0) = -383.09044786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2224359E-04 (-0.9360290E-07)
number of electron 183.9999940 magnetization
augmentation part 6.1462491 magnetization
Broyden mixing:
rms(total) = 0.77702E-04 rms(broyden)= 0.77320E-04
rms(prec ) = 0.88710E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
8.7485 6.2417 3.7739 2.4151 2.4151 1.9596 1.9596 1.4351 1.4351 1.1039
1.1039 1.2010 1.2010 0.6191 0.6191 0.9888 0.9888 0.9772 0.9772 1.0588
0.3149 0.4988 0.4988 0.8882 0.8882 0.7906 0.7906 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.33824837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63225237
PAW double counting = 19014.85673555 -18870.40966929
entropy T*S EENTRO = 0.05042357
eigenvalues EBANDS = -2133.98495387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07366177 eV
energy without entropy = -383.12408534 energy(sigma->0) = -383.09046963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1516075E-04 (-0.5239794E-07)
number of electron 183.9999940 magnetization
augmentation part 6.1462400 magnetization
Broyden mixing:
rms(total) = 0.48351E-04 rms(broyden)= 0.48249E-04
rms(prec ) = 0.56044E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
8.8091 6.6974 4.2794 2.7084 2.5011 1.6333 1.6333 1.6570 1.5743 1.5743
1.2446 1.2446 0.6191 0.6191 1.0345 1.0345 1.0094 1.0094 0.9986 0.9986
0.3149 0.4988 0.4988 0.9150 0.8629 0.8629 0.8072 0.8072 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.34561703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63238694
PAW double counting = 19014.92040734 -18870.47336370
entropy T*S EENTRO = 0.05042392
eigenvalues EBANDS = -2133.97771267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07367693 eV
energy without entropy = -383.12410085 energy(sigma->0) = -383.09048490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8627328E-05 (-0.3475472E-07)
number of electron 183.9999940 magnetization
augmentation part 6.1462400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.87809268
-Hartree energ DENC = -21456.34831374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63235174
PAW double counting = 19014.97924194 -18870.53219998
entropy T*S EENTRO = 0.05042367
eigenvalues EBANDS = -2133.97498747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07368556 eV
energy without entropy = -383.12410923 energy(sigma->0) = -383.09049345
--------------------------------------------------------------------------------------------------------
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 -57.5735 2 -57.4115 3 -57.9558 4 -57.6391 5 -57.5485
6 -58.0322 7 -93.0577 8 -93.5110 9 -93.0388 10 -92.7380
11 -92.7436 12 -93.1847 13 -93.5863 14 -93.1304 15 -92.8083
16 -92.7724 17 -79.3528 18 -79.7049 19 -80.4208 20 -80.2393
21 -79.5588 22 -79.8144 23 -80.5070 24 -80.3117 25 -71.9647
26 -72.1695 27 -72.2949 28 -71.9180 29 -72.1428 30 -72.2827
31 -41.6931 32 -41.5977 33 -43.4006 34 -41.2043 35 -41.1602
36 -41.2705 37 -41.7523 38 -41.7874 39 -41.7201 40 -44.7508
41 -44.6885 42 -39.7278 43 -39.7156 44 -39.7027 45 -39.7707
46 -39.6859 47 -39.7536 48 -42.8846 49 -42.9050 50 -42.8245
51 -42.9884 52 -41.7672 53 -41.6938 54 -43.5390 55 -41.6633
56 -41.5909 57 -41.5254 58 -41.8267 59 -41.8547 60 -41.8027
61 -44.8203 62 -44.7522 63 -39.9245 64 -39.8105 65 -39.8210
66 -39.7884 67 -39.7397 68 -39.7951 69 -42.8804 70 -42.8849
71 -43.0104 72 -43.0291
E-fermi : -5.1601 XC(G=0): -1.0215 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0692 2.00000
2 -25.0010 2.00000
3 -24.5278 2.00000
4 -24.4461 2.00000
5 -24.1663 2.00000
6 -24.0535 2.00000
7 -23.6532 2.00000
8 -23.5206 2.00000
9 -20.6273 2.00000
10 -20.5015 2.00000
11 -20.3404 2.00000
12 -20.2876 2.00000
13 -19.5695 2.00000
14 -19.5460 2.00000
15 -17.3314 2.00000
16 -17.2163 2.00000
17 -16.9181 2.00000
18 -16.6877 2.00000
19 -16.4942 2.00000
20 -16.2636 2.00000
21 -13.7292 2.00000
22 -13.5891 2.00000
23 -13.3823 2.00000
24 -13.2272 2.00000
25 -12.8401 2.00000
26 -12.7458 2.00000
27 -12.5751 2.00000
28 -12.5071 2.00000
29 -12.2754 2.00000
30 -12.1424 2.00000
31 -11.7021 2.00000
32 -11.6360 2.00000
33 -11.4212 2.00000
34 -11.3115 2.00000
35 -11.2812 2.00000
36 -11.2410 2.00000
37 -10.5777 2.00000
38 -10.5272 2.00000
39 -10.2576 2.00000
40 -10.1723 2.00000
41 -10.0596 2.00000
42 -9.9131 2.00000
43 -9.8745 2.00000
44 -9.7733 2.00000
45 -9.7126 2.00000
46 -9.6712 2.00000
47 -9.6423 2.00000
48 -9.5426 2.00000
49 -9.4373 2.00000
50 -9.4217 2.00000
51 -9.3416 2.00000
52 -9.2358 2.00000
53 -9.1665 2.00000
54 -9.0884 2.00000
55 -9.0655 2.00000
56 -8.9237 2.00000
57 -8.8288 2.00000
58 -8.7011 2.00000
59 -8.6340 2.00000
60 -8.6302 2.00000
61 -8.4883 2.00000
62 -8.4564 2.00000
63 -8.2100 2.00000
64 -8.1585 2.00000
65 -8.1189 2.00000
66 -8.0542 2.00000
67 -7.9158 2.00000
68 -7.9051 2.00000
69 -7.8549 2.00000
70 -7.7792 2.00000
71 -7.5514 2.00000
72 -7.4546 2.00000
73 -7.4370 2.00000
74 -7.3390 2.00000
75 -7.2013 2.00000
76 -7.1188 2.00000
77 -7.0324 2.00000
78 -7.0140 2.00000
79 -6.8839 2.00000
80 -6.8393 2.00000
81 -6.8079 2.00000
82 -6.7177 2.00000
83 -6.7134 2.00000
84 -6.5491 2.00000
85 -6.1398 2.00000
86 -6.0489 2.00000
87 -5.9356 2.00000
88 -5.8801 2.00000
89 -5.3745 2.06216
90 -5.3516 2.04027
91 -5.3350 2.01355
92 -5.2905 1.88401
93 -0.8356 -0.00000
94 -0.7540 -0.00000
95 -0.3868 -0.00000
96 -0.2813 -0.00000
97 -0.1835 -0.00000
98 -0.1065 -0.00000
99 -0.0359 -0.00000
100 0.0135 -0.00000
101 0.1598 -0.00000
102 0.2637 0.00000
103 0.2837 0.00000
104 0.3490 0.00000
105 0.3891 0.00000
106 0.4174 0.00000
107 0.5284 0.00000
108 0.5611 0.00000
109 0.5867 0.00000
110 0.6264 0.00000
111 0.6745 0.00000
112 0.6824 0.00000
113 0.6979 0.00000
114 0.7151 0.00000
115 0.7526 0.00000
116 0.7989 0.00000
117 0.8140 0.00000
118 0.8313 0.00000
119 0.8581 0.00000
120 0.8716 0.00000
121 0.9160 0.00000
122 0.9275 0.00000
123 0.9599 0.00000
124 1.0652 0.00000
125 1.0834 0.00000
126 1.0873 0.00000
127 1.1031 0.00000
128 1.1356 0.00000
129 1.1511 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.204 -0.036 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.204 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4910.88559 4461.83446 5727.14531 708.86892 -463.84195 1271.76328
Hartree 6855.81773 6601.92617 7998.60601 608.22558 -393.48706 1222.72094
E(xc) -724.07066 -724.53031 -724.28339 0.28393 -0.30014 0.08365
Local -13756.23530-13053.62247-15695.32348 -1309.89105 835.50818 -2496.69151
n-local -64.58828 -62.45829 -64.60277 -0.58999 -0.18827 -2.67539
augment 10.84603 10.17456 10.08213 -0.31826 1.44132 0.03183
Kinetic 2747.28299 2743.40585 2725.57281 -5.87826 21.34120 5.74713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2991570 -10.5072919 -10.0406403 0.7008710 0.4732826 0.9799179
in kB -1.2993938 -1.8705050 -1.7874318 0.1247689 0.0842536 0.1744447
external PRESSURE = -1.6524435 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.295E+02 0.103E+03 -.113E+01 0.137E+01 0.329E+01 -.732E-04 -.328E-05 0.219E-05
0.616E+02 0.183E+03 0.283E+02 -.613E+02 -.180E+03 -.280E+02 -.299E+00 -.303E+01 -.251E+00 -.656E-05 -.695E-04 -.466E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.250E+00 -.345E-04 0.167E-04 0.371E-05
-.137E+03 -.337E+02 -.105E+03 0.135E+03 0.339E+02 0.102E+03 0.278E+01 -.928E-01 0.261E+01 -.829E-05 -.200E-04 0.727E-05
0.501E+02 -.750E+02 -.108E+03 -.473E+02 0.745E+02 0.106E+03 -.309E+01 0.106E+01 0.993E+00 -.180E-04 -.269E-04 0.123E-04
0.502E+02 -.154E+03 -.631E+02 -.479E+02 0.152E+03 0.619E+02 -.222E+01 0.164E+01 0.125E+01 0.176E-04 -.962E-04 0.569E-04
0.887E+02 0.550E+02 -.782E+00 -.909E+02 -.568E+02 -.824E+00 0.215E+01 0.183E+01 0.158E+01 -.926E-04 -.356E-04 -.163E-03
0.120E+03 0.231E+02 -.216E+02 -.120E+03 -.259E+02 0.232E+02 0.158E+00 0.285E+01 -.166E+01 -.110E-04 -.210E-04 -.309E-06
-.138E+02 -.159E+03 0.264E+02 0.154E+02 0.162E+03 -.277E+02 -.161E+01 -.245E+01 0.128E+01 0.177E-03 0.200E-03 -.122E-03
-.335E+02 0.103E+03 0.790E+02 0.347E+02 -.103E+03 -.801E+02 -.112E+01 0.281E-01 0.110E+01 0.263E-03 0.737E-04 -.596E-04
0.247E+02 0.164E+03 -.787E+02 -.250E+02 -.166E+03 0.803E+02 0.391E+00 0.210E+01 -.167E+01 0.165E-03 -.219E-03 -.152E-03
-.498E+02 -.551E+02 -.432E+02 0.482E+02 0.579E+02 0.445E+02 0.202E+01 -.270E+01 -.152E+01 -.407E-04 0.602E-05 -.982E-04
-.460E+02 -.919E+02 -.556E+02 0.439E+02 0.915E+02 0.582E+02 0.199E+01 0.371E+00 -.268E+01 0.206E-04 -.804E-04 -.115E-04
-.218E+03 0.103E+03 0.515E+02 0.220E+03 -.105E+03 -.529E+02 -.183E+01 0.257E+01 0.149E+01 -.159E-04 -.933E-04 0.118E-03
0.464E+02 0.106E+03 0.906E+02 -.482E+02 -.107E+03 -.924E+02 0.166E+01 0.925E+00 0.194E+01 -.158E-04 0.151E-03 0.138E-03
0.648E+02 0.118E+03 -.107E+03 -.662E+02 -.118E+03 0.109E+03 0.169E+01 0.196E+00 -.121E+01 0.308E-03 0.512E-04 0.183E-03
-.791E+02 -.652E+02 0.263E+03 0.115E+03 0.626E+02 -.273E+03 -.360E+02 0.263E+01 0.104E+02 0.420E-04 -.139E-04 -.858E-04
0.852E+02 -.558E+02 -.103E+03 -.921E+02 0.530E+02 0.121E+03 0.693E+01 0.278E+01 -.176E+02 -.313E-04 0.427E-04 -.191E-03
0.698E+02 -.111E+03 0.243E+03 -.359E+02 0.103E+03 -.241E+03 -.338E+02 0.872E+01 -.172E+01 -.118E-04 -.640E-04 -.378E-04
0.239E+03 -.228E+03 -.518E+02 -.223E+03 0.261E+03 0.432E+02 -.158E+02 -.332E+02 0.860E+01 -.534E-04 -.525E-04 0.886E-04
-.479E+02 0.155E+02 0.301E+03 0.329E+02 -.441E+02 -.319E+03 0.149E+02 0.288E+02 0.185E+02 0.872E-05 -.486E-04 -.121E-03
-.224E+03 0.479E+02 -.832E+02 0.229E+03 -.468E+02 0.979E+02 -.535E+01 -.130E+01 -.147E+02 0.278E-04 -.111E-03 0.122E-03
-.911E+02 -.123E+03 0.253E+03 0.803E+02 0.907E+02 -.258E+03 0.108E+02 0.327E+02 0.555E+01 0.176E-04 -.134E-03 -.420E-04
-.314E+03 -.174E+03 -.276E+02 0.341E+03 0.160E+03 0.422E+01 -.264E+02 0.139E+02 0.233E+02 -.478E-04 -.165E-03 0.962E-05
0.107E+02 0.524E+02 -.967E+01 -.111E+02 -.539E+02 0.106E+02 0.105E+00 0.147E+01 -.783E+00 0.250E-03 0.309E-04 -.224E-03
0.104E+03 0.418E+02 -.207E+03 -.103E+03 -.570E+02 0.210E+03 -.106E+01 0.153E+02 -.326E+01 0.402E-04 0.192E-03 0.918E-05
0.450E+02 -.122E+03 0.843E+02 -.590E+02 0.123E+03 -.897E+02 0.144E+02 -.353E+00 0.523E+01 0.700E-04 0.136E-03 -.101E-03
-.526E+02 0.137E+03 0.126E+01 0.515E+02 -.138E+03 -.121E+01 0.992E+00 0.725E+00 -.362E+00 0.715E-04 0.602E-04 0.340E-03
-.760E+02 0.824E+02 -.215E+03 0.625E+02 -.877E+02 0.220E+03 0.133E+02 0.532E+01 -.569E+01 -.423E-04 -.422E-04 0.108E-03
-.779E+02 0.187E+03 0.103E+03 0.642E+02 -.189E+03 -.109E+03 0.139E+02 0.135E+01 0.609E+01 0.540E-05 0.115E-03 0.992E-04
0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.218E-04 0.458E-05 0.517E-05
0.101E+02 -.738E+02 -.428E+02 -.901E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.178E-04 -.100E-05 0.492E-05
0.465E+02 -.463E+02 0.776E+02 -.526E+02 0.496E+02 -.816E+02 0.615E+01 -.335E+01 0.395E+01 0.326E-04 -.197E-04 0.708E-05
0.276E+02 0.633E+02 -.495E+02 -.283E+02 -.656E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.613E-07 -.178E-04 -.163E-04
-.350E+02 0.601E+02 0.341E+02 0.397E+02 -.620E+02 -.360E+02 -.465E+01 0.189E+01 0.196E+01 -.156E-05 -.188E-04 -.592E-05
0.503E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.835E-05 -.112E-04 -.263E-05
0.726E+02 0.144E+02 0.469E+02 -.764E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 -.837E-05 0.231E-05 -.442E-05
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.114E-04 0.497E-05 0.134E-04
0.377E+01 0.677E+02 0.277E+02 -.526E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 -.480E-06 -.283E-05 -.558E-05
0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.642E+02 -.991E+02 0.459E+01 -.401E+01 0.567E+01 0.783E-05 -.166E-04 0.137E-05
0.114E+03 0.233E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.257E-04 -.124E-04 0.263E-04
-.966E+01 -.346E+02 0.495E+02 0.107E+02 0.355E+02 -.524E+02 -.102E+01 -.873E+00 0.286E+01 0.341E-04 0.225E-04 -.140E-04
0.105E+02 -.631E+02 -.275E+02 -.106E+02 0.655E+02 0.294E+02 0.647E-01 -.245E+01 -.189E+01 0.283E-04 0.396E-04 -.100E-04
-.744E+01 0.410E+02 -.907E+01 0.887E+01 -.430E+02 0.106E+02 -.148E+01 0.206E+01 -.159E+01 0.335E-04 0.159E-05 -.100E-04
-.359E+01 0.234E+02 0.591E+02 0.374E+01 -.243E+02 -.624E+02 -.192E+00 0.711E+00 0.306E+01 0.334E-04 0.110E-04 -.286E-05
0.278E+02 0.604E+02 -.194E+01 -.297E+02 -.624E+02 0.694E+00 0.193E+01 0.205E+01 0.125E+01 0.580E-05 -.596E-04 -.433E-04
-.140E+02 0.447E+02 -.332E+02 0.164E+02 -.461E+02 0.344E+02 -.246E+01 0.146E+01 -.122E+01 0.634E-04 -.372E-04 -.191E-04
0.875E+02 -.192E+02 -.267E+02 -.943E+02 0.214E+02 0.256E+02 0.674E+01 -.225E+01 0.112E+01 -.114E-03 0.507E-04 -.375E-05
-.172E+02 -.432E+02 -.797E+02 0.206E+02 0.475E+02 0.845E+02 -.338E+01 -.421E+01 -.474E+01 0.633E-04 0.896E-04 0.852E-04
-.355E+02 -.379E+02 0.700E+02 0.400E+02 0.397E+02 -.742E+02 -.492E+01 -.210E+01 0.432E+01 -.132E-04 -.266E-05 0.147E-04
0.108E+02 -.552E+02 -.582E+02 -.102E+02 0.582E+02 0.638E+02 -.123E+01 -.318E+01 -.610E+01 0.194E-04 -.568E-05 -.368E-04
-.224E+02 -.113E+02 -.862E+02 0.219E+02 0.114E+02 0.914E+02 0.561E+00 -.104E+00 -.521E+01 -.718E-05 -.499E-05 0.104E-04
-.957E+02 0.156E+02 -.779E+01 0.101E+03 -.175E+02 0.694E+01 -.491E+01 0.183E+01 0.844E+00 -.808E-05 -.781E-05 -.308E-05
-.385E+02 -.633E+02 0.754E+02 0.414E+02 0.699E+02 -.782E+02 -.298E+01 -.678E+01 0.284E+01 -.351E-04 -.919E-04 0.166E-04
0.118E+02 -.584E+01 -.859E+02 -.119E+02 0.470E+01 0.923E+02 0.266E+00 0.112E+01 -.561E+01 0.800E-05 -.217E-05 -.865E-05
0.284E+02 0.247E+02 -.115E+01 -.312E+02 -.287E+02 -.113E+01 0.316E+01 0.387E+01 0.243E+01 0.475E-05 0.148E-04 -.382E-05
0.368E+02 -.701E+02 -.114E+02 -.387E+02 0.743E+02 0.107E+02 0.215E+01 -.452E+01 0.874E+00 0.586E-05 -.311E-04 0.489E-05
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.877E+02 -.162E+02 0.170E+00 -.493E+01 0.214E+01 0.175E-05 -.198E-04 0.884E-05
0.331E+01 -.364E+02 -.737E+02 -.309E+01 0.369E+02 0.790E+02 -.229E+00 -.556E+00 -.533E+01 0.259E-05 -.188E-04 0.363E-04
0.611E+02 -.166E+02 -.305E+00 -.658E+02 0.143E+02 -.795E+00 0.473E+01 0.231E+01 0.110E+01 -.616E-05 -.281E-04 0.735E-05
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.920E+02 -.206E+01 -.626E+01 0.503E+01 -.334E-05 -.381E-04 -.725E-05
-.383E+02 -.906E+02 -.710E+02 0.387E+02 0.967E+02 0.767E+02 -.348E+00 -.605E+01 -.568E+01 -.783E-05 -.369E-04 0.226E-05
-.487E+02 0.155E+02 0.518E+02 0.494E+02 -.156E+02 -.548E+02 -.737E+00 0.151E+00 0.299E+01 0.136E-04 0.690E-05 0.224E-05
-.732E+02 0.259E+02 -.192E+02 0.756E+02 -.267E+02 0.209E+02 -.243E+01 0.832E+00 -.170E+01 -.128E-04 -.122E-04 0.284E-04
0.358E+02 0.467E+02 0.996E+00 -.384E+02 -.480E+02 -.125E-01 0.263E+01 0.132E+01 -.981E+00 -.120E-04 0.842E-05 0.225E-04
0.508E+01 0.303E+01 0.542E+02 -.561E+01 -.129E+01 -.566E+02 0.547E+00 -.178E+01 0.246E+01 0.941E-07 0.282E-04 0.430E-05
0.324E+02 -.636E+00 -.314E+02 -.348E+02 0.271E+01 0.317E+02 0.233E+01 -.204E+01 -.226E+00 0.650E-04 -.913E-05 0.201E-04
0.164E+02 0.593E+02 -.260E+02 -.175E+02 -.622E+02 0.264E+02 0.109E+01 0.287E+01 -.426E+00 0.514E-04 0.385E-04 0.112E-04
-.302E+02 -.574E+02 -.563E+02 0.315E+02 0.643E+02 0.579E+02 -.130E+01 -.686E+01 -.167E+01 -.227E-04 -.140E-03 -.368E-04
-.773E+02 0.579E+02 -.454E+02 0.829E+02 -.621E+02 0.469E+02 -.566E+01 0.416E+01 -.148E+01 -.112E-03 0.879E-04 -.431E-04
-.716E+02 0.124E+02 0.652E+02 0.767E+02 -.108E+02 -.700E+02 -.516E+01 -.153E+01 0.477E+01 0.333E-04 0.341E-04 -.587E-05
-.363E+02 0.841E+02 -.328E+02 0.383E+02 -.895E+02 0.371E+02 -.196E+01 0.539E+01 -.432E+01 0.110E-04 0.197E-05 0.424E-04
-----------------------------------------------------------------------------------------------
0.379E+02 -.600E+02 -.314E+02 0.391E-12 -.853E-13 -.142E-13 -.380E+02 0.600E+02 0.314E+02 0.107E-02 -.420E-03 -.654E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54243 10.52655 4.96412 0.022489 0.001873 -0.013342
8.10226 7.92342 4.23090 0.015863 -0.004715 0.018628
4.19633 9.10212 3.48293 0.007969 -0.002911 -0.001693
19.26497 12.78962 7.22463 0.099053 0.085923 0.047557
16.41483 11.64218 7.28191 -0.278857 0.570496 -0.412420
17.76463 15.53223 7.22441 -0.007459 -0.018727 0.004402
8.16171 9.78721 4.33750 -0.020694 0.005382 -0.027782
5.14238 10.69684 3.74907 -0.001454 -0.012088 -0.008333
10.90564 10.76921 5.47723 0.006358 0.054714 -0.020732
13.55620 9.47286 5.47506 0.115465 -0.349990 -0.028608
11.33257 8.43121 7.34828 0.090280 -0.096578 -0.095967
18.08562 11.51564 6.51734 0.410181 0.083223 -0.223727
19.19285 14.52284 6.55448 -0.043150 -0.023155 -0.048671
18.98460 8.45793 6.45247 0.089444 0.146045 0.091418
17.04559 6.42501 5.39623 -0.114880 0.256000 0.087574
16.87987 7.35028 8.31072 0.248139 0.049116 0.449113
8.53936 10.44940 2.86976 0.003440 -0.023620 0.010493
9.36091 10.19351 5.40076 -0.012392 -0.004490 0.007898
5.87734 11.21372 2.33485 0.014265 -0.002014 0.021207
4.08203 11.91824 4.15282 0.008541 0.010594 0.003103
18.00301 11.67845 4.86257 -0.050241 0.091581 0.203370
18.66824 10.02099 6.87173 0.072004 -0.183663 -0.023705
19.06140 14.30710 4.89594 0.011608 0.020292 0.011989
20.61925 15.35006 6.78846 0.034800 0.027004 0.003888
11.94922 9.51230 6.10157 -0.379777 -0.076768 0.144387
10.46254 9.18379 8.62458 -0.066101 0.052289 0.068707
14.16967 11.07126 5.53601 0.345938 0.850228 -0.151824
17.62895 7.42020 6.73168 -0.066459 -0.161042 -0.307677
17.94694 7.72655 9.62712 -0.197838 -0.059933 -0.211459
18.08959 5.17935 4.83742 0.111007 -0.125441 -0.055769
6.19520 9.95421 5.84107 -0.007030 -0.004826 0.008278
6.77850 11.54282 5.32664 0.002693 0.007444 -0.000335
7.77335 10.85077 2.40866 -0.008070 0.005066 -0.009298
7.94785 7.46374 5.21884 -0.001245 -0.003135 -0.004250
9.05414 7.54267 3.82969 -0.005598 -0.000197 0.003639
7.29931 7.58096 3.56090 -0.007216 0.001857 -0.005161
3.40085 9.22559 2.73202 0.000405 0.002523 0.000159
3.73029 8.74685 4.41565 -0.000166 0.004312 -0.001023
4.86877 8.30591 3.12851 -0.005600 0.003521 0.003172
5.32280 11.67468 1.68662 -0.019506 0.015555 -0.018358
3.23080 11.67192 4.54382 -0.018291 -0.012588 0.011561
11.39661 11.17035 4.12951 -0.009862 -0.004621 -0.000228
10.87136 11.94730 6.39294 0.006565 -0.013732 0.001195
14.30235 8.43850 6.27703 -0.053088 0.118763 -0.090623
13.64554 9.13287 4.03681 -0.040584 -0.156873 -0.216512
10.39189 7.44520 6.73958 0.009138 0.020658 0.007748
12.52050 7.74347 7.93252 -0.025811 0.020808 -0.013386
9.51456 9.51413 8.46076 -0.014252 -0.001293 -0.004554
10.94190 9.79181 9.28415 0.007851 0.009641 0.016578
14.91961 11.37514 4.89299 -0.481570 -0.275287 0.140133
14.35688 11.52583 6.44010 -0.612710 -0.189942 -0.530364
19.13819 12.82051 8.32178 0.008987 -0.007278 -0.040077
20.28538 12.41492 7.03950 0.082117 0.015014 -0.003933
18.37889 12.52699 4.53538 -0.065194 -0.104714 0.056146
16.37925 11.44111 8.33896 0.177378 -0.014646 0.802434
15.78376 10.88816 6.80203 0.362339 -0.188402 0.153698
15.93947 12.63438 7.08433 0.291437 -0.367310 0.159638
17.74165 16.54045 6.78343 0.002968 0.007217 -0.003622
17.82599 15.64241 8.31853 -0.000760 0.004359 0.001831
16.80207 15.04896 6.99632 0.013979 0.009500 0.004237
19.30344 15.05568 4.32704 -0.006427 -0.022035 0.011698
20.63075 16.05096 7.45759 0.001631 0.004876 0.000122
19.33359 8.36025 5.00232 -0.013141 -0.003454 -0.005537
20.16298 8.05410 7.27580 -0.015987 0.014821 -0.020192
15.78766 5.79352 5.89090 0.027675 -0.000937 0.002316
16.79528 7.29087 4.20409 0.020671 -0.040070 0.058240
15.77333 8.33852 8.41951 -0.055691 0.038470 0.017640
16.37129 5.96231 8.49991 -0.018687 -0.021123 -0.017039
18.14077 8.69943 9.85260 0.008294 -0.027220 -0.004957
18.75616 7.14271 9.82492 0.002423 0.017280 -0.004477
18.82924 5.40034 4.17508 -0.004603 0.004803 -0.011447
18.37721 4.42467 5.45572 -0.003002 -0.026427 0.002888
-----------------------------------------------------------------------------------
total drift: -0.059499 -0.013287 -0.009945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0736855562 eV
energy without entropy= -383.1241092287 energy(sigma->0) = -383.09049345
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.496 0.013 2.182
5 0.677 1.526 0.018 2.220
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.681 1.000 0.249 1.929
11 0.679 0.982 0.236 1.897
12 0.667 0.968 0.340 1.975
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.274 1.913
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.943 0.010 4.197
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.200 0.006 3.180
26 0.963 2.238 0.014 3.216
27 0.970 2.226 0.014 3.210
28 0.974 2.198 0.006 3.179
29 0.961 2.234 0.014 3.209
30 0.964 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.156 0.004 0.000 0.160
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.166 0.002 0.000 0.169
56 0.162 0.003 0.000 0.165
57 0.159 0.002 0.000 0.161
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.82 3.05 91.97
total amount of memory used by VASP MPI-rank0 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 724.389
User time (sec): 642.754
System time (sec): 81.635
Elapsed time (sec): 725.376
Maximum memory used (kb): 1303652.
Average memory used (kb): N/A
Minor page faults: 404378
Major page faults: 0
Voluntary context switches: 13772