./iterations/neb0_image05_iter7_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 2024.09.29 00:05:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.366 0.566 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.361 0.454 0.558- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.458 0.496 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.342 0.539 0.523- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.428 0.576 0.408- 20 1.67 19 1.69 3 1.87 1 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.582 0.564 0.388- 22 1.63 21 1.67 5 1.86 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.644 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.65
18 0.287 0.537 0.516- 9 1.63 7 1.66
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.629 0.325- 41 0.98 8 1.67
21 0.532 0.601 0.383- 54 0.98 12 1.67
22 0.583 0.500 0.321- 12 1.63 14 1.64
23 0.565 0.730 0.375- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76
26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72
27 0.144 0.495 0.719- 51 1.02 50 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 15 1.76 16 1.76
29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.73
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.10
33 0.385 0.614 0.590- 17 0.98
34 0.353 0.415 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.506 0.390- 3 1.09
38 0.449 0.472 0.330- 3 1.10
39 0.452 0.461 0.448- 3 1.10
40 0.471 0.626 0.513- 19 0.97
41 0.472 0.630 0.313- 20 0.98
42 0.235 0.586 0.638- 9 1.50
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.382 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.351 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.116 0.481 0.686- 27 1.02
52 0.659 0.608 0.369- 4 1.10
53 0.624 0.628 0.277- 4 1.10
54 0.535 0.650 0.378- 21 0.98
55 0.625 0.506 0.505- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.438 0.219- 14 1.49
64 0.606 0.456 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.509 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.265 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.688 0.385 0.198- 29 1.02
71 0.499 0.285 0.186- 30 1.02
72 0.539 0.226 0.194- 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)
0.365689830 0.565858110 0.412492850
0.361309940 0.453995360 0.557860050
0.458402610 0.495857500 0.393438530
0.625168290 0.626849150 0.350487380
0.593079120 0.532379460 0.502827260
0.637649320 0.732351720 0.504201730
0.342492360 0.539256340 0.523216150
0.427583600 0.576376040 0.408003030
0.237043660 0.541951270 0.557363740
0.194857860 0.455571750 0.699013260
0.217892980 0.396165510 0.516544890
0.582449120 0.564226840 0.387934430
0.619528020 0.715305370 0.387032070
0.576376930 0.439387250 0.247796080
0.545348360 0.305213040 0.314636990
0.643565320 0.336023980 0.316089120
0.355526770 0.595916550 0.599169380
0.287273340 0.537407830 0.516219320
0.440154740 0.611828760 0.507063820
0.440040790 0.628502130 0.324848870
0.532396340 0.600836990 0.382525140
0.582824470 0.499926910 0.320840490
0.564613060 0.730123330 0.375478830
0.647317610 0.764626330 0.317196580
0.217302860 0.463803790 0.591622140
0.211785250 0.417515450 0.406184150
0.144402980 0.494587070 0.719182450
0.588844030 0.361326830 0.290819670
0.684546930 0.382155250 0.265071050
0.521334630 0.261914480 0.227423310
0.355681920 0.530107280 0.360177600
0.350053610 0.614196000 0.395467190
0.385402200 0.614346620 0.589536530
0.352613330 0.415398590 0.508537080
0.345603070 0.440174860 0.621586000
0.397664700 0.452771430 0.567822540
0.494128220 0.505803740 0.390293140
0.448867070 0.472005900 0.330364850
0.452256880 0.460661970 0.448020300
0.471001160 0.626009850 0.513162620
0.472047000 0.630129980 0.313391940
0.235270180 0.586154710 0.637689880
0.208128900 0.570093290 0.485796640
0.188143820 0.382496650 0.713327150
0.226382180 0.484753350 0.765076300
0.261150120 0.359646540 0.522361160
0.180286480 0.351492710 0.543133890
0.238799390 0.432019210 0.370048650
0.183776820 0.440746120 0.383923450
0.143645290 0.544187820 0.734217120
0.116386800 0.480854560 0.685656140
0.658528580 0.608498090 0.369276510
0.624397690 0.627618150 0.276855950
0.534574970 0.649763170 0.377785300
0.625199480 0.505824630 0.505490240
0.566984500 0.496837020 0.523139090
0.594011160 0.572887030 0.552429030
0.632391080 0.785131870 0.522390790
0.673240620 0.720963130 0.513592160
0.618672380 0.701810490 0.551985900
0.554204810 0.775995260 0.372602650
0.665168520 0.800357760 0.342254330
0.528770530 0.437524780 0.219159300
0.605638020 0.455519010 0.170414480
0.565253010 0.254318560 0.375569460
0.508505900 0.343051300 0.357658520
0.652756020 0.342091960 0.413679890
0.647250770 0.264581110 0.288063740
0.697757020 0.423004800 0.295333620
0.687511840 0.385166710 0.197660200
0.499198130 0.285234160 0.186492270
0.538817040 0.226465660 0.193545270
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)
0.36568983 0.56585811 0.41249285
0.36130994 0.45399536 0.55786005
0.45840261 0.49585750 0.39343853
0.62516829 0.62684915 0.35048738
0.59307912 0.53237946 0.50282726
0.63764932 0.73235172 0.50420173
0.34249236 0.53925634 0.52321615
0.42758360 0.57637604 0.40800303
0.23704366 0.54195127 0.55736374
0.19485786 0.45557175 0.69901326
0.21789298 0.39616551 0.51654489
0.58244912 0.56422684 0.38793443
0.61952802 0.71530537 0.38703207
0.57637693 0.43938725 0.24779608
0.54534836 0.30521304 0.31463699
0.64356532 0.33602398 0.31608912
0.35552677 0.59591655 0.59916938
0.28727334 0.53740783 0.51621932
0.44015474 0.61182876 0.50706382
0.44004079 0.62850213 0.32484887
0.53239634 0.60083699 0.38252514
0.58282447 0.49992691 0.32084049
0.56461306 0.73012333 0.37547883
0.64731761 0.76462633 0.31719658
0.21730286 0.46380379 0.59162214
0.21178525 0.41751545 0.40618415
0.14440298 0.49458707 0.71918245
0.58884403 0.36132683 0.29081967
0.68454693 0.38215525 0.26507105
0.52133463 0.26191448 0.22742331
0.35568192 0.53010728 0.36017760
0.35005361 0.61419600 0.39546719
0.38540220 0.61434662 0.58953653
0.35261333 0.41539859 0.50853708
0.34560307 0.44017486 0.62158600
0.39766470 0.45277143 0.56782254
0.49412822 0.50580374 0.39029314
0.44886707 0.47200590 0.33036485
0.45225688 0.46066197 0.44802030
0.47100116 0.62600985 0.51316262
0.47204700 0.63012998 0.31339194
0.23527018 0.58615471 0.63768988
0.20812890 0.57009329 0.48579664
0.18814382 0.38249665 0.71332715
0.22638218 0.48475335 0.76507630
0.26115012 0.35964654 0.52236116
0.18028648 0.35149271 0.54313389
0.23879939 0.43201921 0.37004865
0.18377682 0.44074612 0.38392345
0.14364529 0.54418782 0.73421712
0.11638680 0.48085456 0.68565614
0.65852858 0.60849809 0.36927651
0.62439769 0.62761815 0.27685595
0.53457497 0.64976317 0.37778530
0.62519948 0.50582463 0.50549024
0.56698450 0.49683702 0.52313909
0.59401116 0.57288703 0.55242903
0.63239108 0.78513187 0.52239079
0.67324062 0.72096313 0.51359216
0.61867238 0.70181049 0.55198590
0.55420481 0.77599526 0.37260265
0.66516852 0.80035776 0.34225433
0.52877053 0.43752478 0.21915930
0.60563802 0.45551901 0.17041448
0.56525301 0.25431856 0.37556946
0.50850590 0.34305130 0.35765852
0.65275602 0.34209196 0.41367989
0.64725077 0.26458111 0.28806374
0.69775702 0.42300480 0.29533362
0.68751184 0.38516671 0.19766020
0.49919813 0.28523416 0.18649227
0.53881704 0.22646566 0.19354527
position of ions in cartesian coordinates (Angst):
10.97069490 11.31716220 6.18739275
10.83929820 9.07990720 8.36790075
13.75207830 9.91715000 5.90157795
18.75504870 12.53698300 5.25731070
17.79237360 10.64758920 7.54240890
19.12947960 14.64703440 7.56302595
10.27477080 10.78512680 7.84824225
12.82750800 11.52752080 6.12004545
7.11130980 10.83902540 8.36045610
5.84573580 9.11143500 10.48519890
6.53678940 7.92331020 7.74817335
17.47347360 11.28453680 5.81901645
18.58584060 14.30610740 5.80548105
17.29130790 8.78774500 3.71694120
16.36045080 6.10426080 4.71955485
19.30695960 6.72047960 4.74133680
10.66580310 11.91833100 8.98754070
8.61820020 10.74815660 7.74328980
13.20464220 12.23657520 7.60595730
13.20122370 12.57004260 4.87273305
15.97189020 12.01673980 5.73787710
17.48473410 9.99853820 4.81260735
16.93839180 14.60246660 5.63218245
19.41952830 15.29252660 4.75794870
6.51908580 9.27607580 8.87433210
6.35355750 8.35030900 6.09276225
4.33208940 9.89174140 10.78773675
17.66532090 7.22653660 4.36229505
20.53640790 7.64310500 3.97606575
15.64003890 5.23828960 3.41134965
10.67045760 10.60214560 5.40266400
10.50160830 12.28392000 5.93200785
11.56206600 12.28693240 8.84304795
10.57839990 8.30797180 7.62805620
10.36809210 8.80349720 9.32379000
11.92994100 9.05542860 8.51733810
14.82384660 10.11607480 5.85439710
13.46601210 9.44011800 4.95547275
13.56770640 9.21323940 6.72030450
14.13003480 12.52019700 7.69743930
14.16141000 12.60259960 4.70087910
7.05810540 11.72309420 9.56534820
6.24386700 11.40186580 7.28694960
5.64431460 7.64993300 10.69990725
6.79146540 9.69506700 11.47614450
7.83450360 7.19293080 7.83541740
5.40859440 7.02985420 8.14700835
7.16398170 8.64038420 5.55072975
5.51330460 8.81492240 5.75885175
4.30935870 10.88375640 11.01325680
3.49160400 9.61709120 10.28484210
19.75585740 12.16996180 5.53914765
18.73193070 12.55236300 4.15283925
16.03724910 12.99526340 5.66677950
18.75598440 10.11649260 7.58235360
17.00953500 9.93674040 7.84708635
17.82033480 11.45774060 8.28643545
18.97173240 15.70263740 7.83586185
20.19721860 14.41926260 7.70388240
18.56017140 14.03620980 8.27978850
16.62614430 15.51990520 5.58903975
19.95505560 16.00715520 5.13381495
15.86311590 8.75049560 3.28738950
18.16914060 9.11038020 2.55621720
16.95759030 5.08637120 5.63354190
15.25517700 6.86102600 5.36487780
19.58268060 6.84183920 6.20519835
19.41752310 5.29162220 4.32095610
20.93271060 8.46009600 4.43000430
20.62535520 7.70333420 2.96490300
14.97594390 5.70468320 2.79738405
16.16451120 4.52931320 2.90317905
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2392
Maximum index for augmentation-charges 4250 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1512232E+04 (-0.4353758E+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 = 16144.38775696
-Hartree energ DENC = -21661.31041930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13298618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03979636
eigenvalues EBANDS = -1040.86799763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.23207475 eV
energy without entropy = 1512.19227839 energy(sigma->0) = 1512.21880929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259343E+04 (-0.1181816E+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 = 16144.38775696
-Hartree energ DENC = -21661.31041930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13298618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03633625
eigenvalues EBANDS = -2300.20763494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.88897733 eV
energy without entropy = 252.85264108 energy(sigma->0) = 252.87686524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6096350E+03 (-0.6057704E+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 = 16144.38775696
-Hartree energ DENC = -21661.31041930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13298618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02610614
eigenvalues EBANDS = -2909.83238401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.74600185 eV
energy without entropy = -356.77210799 energy(sigma->0) = -356.75470390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7635758E+02 (-0.7603206E+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 = 16144.38775696
-Hartree energ DENC = -21661.31041930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13298618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03321750
eigenvalues EBANDS = -2986.19707774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10358422 eV
energy without entropy = -433.13680172 energy(sigma->0) = -433.11465672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1788635E+01 (-0.1785205E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2890723 magnetization
Broyden mixing:
rms(total) = 0.42608E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -21661.31041930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13298618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03355639
eigenvalues EBANDS = -2987.98605170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89221930 eV
energy without entropy = -434.92577568 energy(sigma->0) = -434.90340476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4581979E+02 (-0.1490549E+02)
number of electron 184.0000001 magnetization
augmentation part 6.4046908 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22086.18344060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39213829
PAW double counting = 10126.41022563 -9980.91229511
entropy T*S EENTRO = 0.04073701
eigenvalues EBANDS = -2537.44925673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07242896 eV
energy without entropy = -389.11316596 energy(sigma->0) = -389.08600796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3468518E+01 (-0.1245760E+01)
number of electron 183.9999999 magnetization
augmentation part 6.1087749 magnetization
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10360E+01
rms(prec ) = 0.10609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
1.2917 1.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22226.30132737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58953337
PAW double counting = 15041.57187034 -14896.80872629
entropy T*S EENTRO = 0.04367181
eigenvalues EBANDS = -2401.32839519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60391078 eV
energy without entropy = -385.64758260 energy(sigma->0) = -385.61846805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427572E+01 (-0.1927226E+00)
number of electron 184.0000000 magnetization
augmentation part 6.2064626 magnetization
Broyden mixing:
rms(total) = 0.42267E+00 rms(broyden)= 0.42260E+00
rms(prec ) = 0.44234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
2.2867 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22298.26593880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54623213
PAW double counting = 17250.40283115 -17105.85759893
entropy T*S EENTRO = 0.04736428
eigenvalues EBANDS = -2331.67869140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17633901 eV
energy without entropy = -384.22370329 energy(sigma->0) = -384.19212711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5328933E+00 (-0.1611764E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1757429 magnetization
Broyden mixing:
rms(total) = 0.11041E+00 rms(broyden)= 0.11025E+00
rms(prec ) = 0.12925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
2.3201 1.0425 1.0425 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22380.21550464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76137445
PAW double counting = 18920.26631106 -18776.03108741
entropy T*S EENTRO = 0.02179615
eigenvalues EBANDS = -2253.07579786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64344570 eV
energy without entropy = -383.66524185 energy(sigma->0) = -383.65071108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6134861E-01 (-0.1135004E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1658203 magnetization
Broyden mixing:
rms(total) = 0.79945E-01 rms(broyden)= 0.79910E-01
rms(prec ) = 0.96806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.2583 1.3490 1.0523 1.0523 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22397.33666251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23131473
PAW double counting = 18994.56368181 -18850.29892480
entropy T*S EENTRO = 0.02634927
eigenvalues EBANDS = -2236.39731815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58209709 eV
energy without entropy = -383.60844636 energy(sigma->0) = -383.59088018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2622130E-01 (-0.1824431E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1664866 magnetization
Broyden mixing:
rms(total) = 0.86772E-01 rms(broyden)= 0.86516E-01
rms(prec ) = 0.10084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.2068 1.5976 1.0801 1.0801 0.7836 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22414.26877474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50341787
PAW double counting = 18978.88726836 -18834.54721305
entropy T*S EENTRO = 0.02949203
eigenvalues EBANDS = -2219.78952881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55587579 eV
energy without entropy = -383.58536782 energy(sigma->0) = -383.56570646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1996597E-01 (-0.9133225E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1654019 magnetization
Broyden mixing:
rms(total) = 0.40995E-01 rms(broyden)= 0.40719E-01
rms(prec ) = 0.55320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.1831 2.1831 1.0949 1.0949 0.8048 0.8048 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22421.99729572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64403662
PAW double counting = 18976.73666245 -18832.37536289
entropy T*S EENTRO = 0.03162849
eigenvalues EBANDS = -2212.20504131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53590981 eV
energy without entropy = -383.56753830 energy(sigma->0) = -383.54645264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1182548E-01 (-0.9434742E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1633623 magnetization
Broyden mixing:
rms(total) = 0.24009E-01 rms(broyden)= 0.23999E-01
rms(prec ) = 0.37630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
2.6502 2.6502 1.0965 1.0965 1.0236 0.9087 0.9087 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22437.07915889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90748420
PAW double counting = 18970.88509704 -18826.48959622
entropy T*S EENTRO = 0.03300332
eigenvalues EBANDS = -2197.41037633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52408433 eV
energy without entropy = -383.55708765 energy(sigma->0) = -383.53508544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4771377E-02 (-0.1656073E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1593547 magnetization
Broyden mixing:
rms(total) = 0.18134E-01 rms(broyden)= 0.18101E-01
rms(prec ) = 0.26533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
3.3043 2.4978 1.2598 1.1414 1.1414 0.9174 0.9174 0.7133 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22458.14961270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23106795
PAW double counting = 18956.67656793 -18812.24776523
entropy T*S EENTRO = 0.03765120
eigenvalues EBANDS = -2176.69668467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51931296 eV
energy without entropy = -383.55696416 energy(sigma->0) = -383.53186336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5207714E-02 (-0.1394274E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1570330 magnetization
Broyden mixing:
rms(total) = 0.14528E-01 rms(broyden)= 0.14514E-01
rms(prec ) = 0.19427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
3.4814 2.5288 1.3453 1.3453 0.9623 0.9623 0.8732 0.8732 0.6525 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22468.17188472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32327178
PAW double counting = 18936.07399481 -18791.63341883
entropy T*S EENTRO = 0.03924789
eigenvalues EBANDS = -2166.78519416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52452067 eV
energy without entropy = -383.56376856 energy(sigma->0) = -383.53760330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8557622E-02 (-0.3877370E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1585361 magnetization
Broyden mixing:
rms(total) = 0.17150E-01 rms(broyden)= 0.17131E-01
rms(prec ) = 0.20275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
3.6737 2.5203 1.5042 0.8807 0.8807 1.3013 1.0405 1.0405 0.8661 0.8661
0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22473.20053833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33941397
PAW double counting = 18922.52234453 -18778.07509734
entropy T*S EENTRO = 0.03929646
eigenvalues EBANDS = -2161.78796013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53307829 eV
energy without entropy = -383.57237475 energy(sigma->0) = -383.54617711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7106565E-02 (-0.5432902E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1577396 magnetization
Broyden mixing:
rms(total) = 0.13303E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.16398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
4.1497 2.4544 1.7831 1.1375 1.1375 1.0816 1.0816 0.7806 0.7806 0.7062
0.7062 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22477.43195499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37493123
PAW double counting = 18922.20555697 -18777.76001393
entropy T*S EENTRO = 0.04111718
eigenvalues EBANDS = -2157.59928387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54018486 eV
energy without entropy = -383.58130204 energy(sigma->0) = -383.55389058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6992840E-02 (-0.3705203E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1576497 magnetization
Broyden mixing:
rms(total) = 0.13688E-01 rms(broyden)= 0.13615E-01
rms(prec ) = 0.15769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
4.4645 2.5156 1.9008 1.9008 1.1474 1.1474 0.9370 0.9370 0.8191 0.8191
0.3896 0.6188 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22481.27757061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38824973
PAW double counting = 18919.91492479 -18775.46506419
entropy T*S EENTRO = 0.03964397
eigenvalues EBANDS = -2153.77682393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54717770 eV
energy without entropy = -383.58682167 energy(sigma->0) = -383.56039235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7590399E-02 (-0.8350879E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1582397 magnetization
Broyden mixing:
rms(total) = 0.60064E-02 rms(broyden)= 0.60006E-02
rms(prec ) = 0.73620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
5.9566 2.7784 2.3904 1.4992 1.3745 0.8811 0.8811 1.0086 1.0086 0.9098
0.9098 0.3896 0.5737 0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22483.78196870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38655007
PAW double counting = 18920.01829510 -18775.56703497
entropy T*S EENTRO = 0.04042856
eigenvalues EBANDS = -2151.28050070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55476810 eV
energy without entropy = -383.59519665 energy(sigma->0) = -383.56824428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6030947E-02 (-0.5592532E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1578661 magnetization
Broyden mixing:
rms(total) = 0.68749E-02 rms(broyden)= 0.68719E-02
rms(prec ) = 0.79983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
6.4356 2.9213 2.3328 1.8194 1.1085 1.1085 1.1658 1.1658 0.8198 0.8198
0.7892 0.7892 0.7604 0.3896 0.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22486.25723350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39325730
PAW double counting = 18920.30469800 -18775.85302717
entropy T*S EENTRO = 0.04077965
eigenvalues EBANDS = -2148.81873588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56079905 eV
energy without entropy = -383.60157869 energy(sigma->0) = -383.57439226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3641724E-02 (-0.4521688E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1575020 magnetization
Broyden mixing:
rms(total) = 0.27397E-02 rms(broyden)= 0.26845E-02
rms(prec ) = 0.32051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
6.4549 3.3331 2.3543 2.1608 1.2095 1.2095 0.9703 0.9703 1.0039 1.0039
0.7950 0.7950 0.7333 0.7333 0.3896 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22486.86750326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39192504
PAW double counting = 18921.84636611 -18777.39491557
entropy T*S EENTRO = 0.04152604
eigenvalues EBANDS = -2148.21130169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56444077 eV
energy without entropy = -383.60596681 energy(sigma->0) = -383.57828278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3102111E-02 (-0.1920244E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1574499 magnetization
Broyden mixing:
rms(total) = 0.41532E-02 rms(broyden)= 0.41449E-02
rms(prec ) = 0.46581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
7.0900 3.6592 2.3321 2.2339 1.6059 1.0705 1.0705 1.1091 1.1091 0.7666
0.7666 0.9144 0.9144 0.8554 0.6572 0.3896 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.16785435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38630482
PAW double counting = 18924.58404286 -18780.13269578
entropy T*S EENTRO = 0.04182915
eigenvalues EBANDS = -2147.90863214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56754288 eV
energy without entropy = -383.60937203 energy(sigma->0) = -383.58148593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1972866E-02 (-0.1216779E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1575557 magnetization
Broyden mixing:
rms(total) = 0.10064E-02 rms(broyden)= 0.98677E-03
rms(prec ) = 0.12295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
7.8115 4.1203 2.5012 2.5012 1.6125 1.4171 0.9798 0.9798 1.0273 1.0273
0.9610 0.9610 0.7731 0.7731 0.7152 0.7152 0.3896 0.4849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.53396642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38257979
PAW double counting = 18924.91543157 -18780.46356200
entropy T*S EENTRO = 0.04177862
eigenvalues EBANDS = -2147.54123987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56951575 eV
energy without entropy = -383.61129437 energy(sigma->0) = -383.58344195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1114521E-02 (-0.5808538E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1575658 magnetization
Broyden mixing:
rms(total) = 0.84490E-03 rms(broyden)= 0.84434E-03
rms(prec ) = 0.10043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
8.0693 4.3030 2.5478 2.5478 1.6588 1.6588 1.0389 1.0389 1.0992 1.0992
0.7780 0.7780 0.9603 0.9603 0.8259 0.8259 0.6866 0.3896 0.4866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.73715407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38120103
PAW double counting = 18924.74506200 -18780.29310442
entropy T*S EENTRO = 0.04198904
eigenvalues EBANDS = -2147.33808640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57063027 eV
energy without entropy = -383.61261931 energy(sigma->0) = -383.58462661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4251898E-03 (-0.1901671E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1574459 magnetization
Broyden mixing:
rms(total) = 0.36686E-03 rms(broyden)= 0.36513E-03
rms(prec ) = 0.50132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
8.3644 4.7980 2.6279 2.6279 1.9080 1.4794 1.2381 1.2381 1.0246 1.0246
1.0351 0.9409 0.9409 0.7725 0.7725 0.7832 0.7832 0.7089 0.3896 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.82265551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38131778
PAW double counting = 18924.33310640 -18779.88120941
entropy T*S EENTRO = 0.04205131
eigenvalues EBANDS = -2147.25312858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57105546 eV
energy without entropy = -383.61310677 energy(sigma->0) = -383.58507256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2879367E-03 (-0.1314784E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1574111 magnetization
Broyden mixing:
rms(total) = 0.39343E-03 rms(broyden)= 0.39311E-03
rms(prec ) = 0.48454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
8.6117 5.1476 2.7841 2.3007 2.3007 1.5717 1.5717 1.0606 1.0606 1.0980
1.0980 0.9745 0.9745 0.7767 0.7767 0.8642 0.8642 0.7198 0.7198 0.3896
0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.86970337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38104522
PAW double counting = 18924.34834680 -18779.89647810
entropy T*S EENTRO = 0.04217079
eigenvalues EBANDS = -2147.20618729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57134339 eV
energy without entropy = -383.61351418 energy(sigma->0) = -383.58540032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1403796E-03 (-0.7060850E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1574292 magnetization
Broyden mixing:
rms(total) = 0.32261E-03 rms(broyden)= 0.32240E-03
rms(prec ) = 0.39297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
8.8395 5.6467 2.9712 2.4893 2.2478 2.2478 1.3257 1.0527 1.0527 1.1928
1.1928 0.7736 0.7736 0.9421 0.9421 0.9624 0.9624 0.7737 0.7737 0.6988
0.3896 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.90650359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38079812
PAW double counting = 18924.36903689 -18779.91712756
entropy T*S EENTRO = 0.04226611
eigenvalues EBANDS = -2147.16941629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57148377 eV
energy without entropy = -383.61374988 energy(sigma->0) = -383.58557248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8511400E-04 (-0.5749493E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1574433 magnetization
Broyden mixing:
rms(total) = 0.26516E-03 rms(broyden)= 0.26362E-03
rms(prec ) = 0.31516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
9.0796 5.9683 3.3883 2.4689 2.4689 2.1500 1.0968 1.0968 1.1755 1.1755
1.2356 1.2356 0.7745 0.7745 0.9986 0.9986 1.0184 0.3896 0.8281 0.8281
0.7782 0.7151 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.93590723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38046504
PAW double counting = 18924.20674854 -18779.75475341
entropy T*S EENTRO = 0.04232986
eigenvalues EBANDS = -2147.13991424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57156889 eV
energy without entropy = -383.61389874 energy(sigma->0) = -383.58567884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3388625E-04 (-0.3612777E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1574409 magnetization
Broyden mixing:
rms(total) = 0.30463E-03 rms(broyden)= 0.30424E-03
rms(prec ) = 0.35750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8024
9.2767 6.3629 3.6739 2.5847 2.5847 2.0288 1.3265 1.3265 1.0623 1.0623
1.3184 1.1828 1.1828 0.7741 0.7741 0.9372 0.9372 0.3896 0.8819 0.8819
0.7634 0.7634 0.6948 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.96328700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38054628
PAW double counting = 18924.13186305 -18779.67985907
entropy T*S EENTRO = 0.04240029
eigenvalues EBANDS = -2147.11272887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57160277 eV
energy without entropy = -383.61400306 energy(sigma->0) = -383.58573620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1421423E-04 (-0.2542874E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1574352 magnetization
Broyden mixing:
rms(total) = 0.12714E-03 rms(broyden)= 0.12586E-03
rms(prec ) = 0.16774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
9.7441 6.9494 4.2373 2.6136 2.6136 1.9446 1.9446 1.1836 1.1836 1.0629
1.0629 1.2337 1.2337 0.7739 0.7739 1.0069 1.0069 0.3896 0.9154 0.9154
0.8930 0.7625 0.7625 0.6974 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22487.98787163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38067663
PAW double counting = 18924.12430967 -18779.67234577
entropy T*S EENTRO = 0.04248290
eigenvalues EBANDS = -2147.08833134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57161699 eV
energy without entropy = -383.61409989 energy(sigma->0) = -383.58577795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6561533E-05 (-0.2038267E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1574352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16144.38775696
-Hartree energ DENC = -22488.01602611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38082154
PAW double counting = 18924.11372221 -18779.66177569
entropy T*S EENTRO = 0.04256077
eigenvalues EBANDS = -2147.06038882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57162355 eV
energy without entropy = -383.61418432 energy(sigma->0) = -383.58581047
--------------------------------------------------------------------------------------------------------
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 -57.1813 2 -57.2304 3 -57.2210 4 -58.0170 5 -57.9194
6 -58.3365 7 -92.8724 8 -92.9132 9 -93.0975 10 -92.9270
11 -92.9009 12 -93.6460 13 -93.9211 14 -93.4333 15 -93.0143
16 -93.1799 17 -79.1817 18 -79.6652 19 -79.8639 20 -79.4838
21 -80.1623 22 -80.1834 23 -80.8830 24 -80.5928 25 -72.0817
26 -72.2927 27 -72.4498 28 -72.1930 29 -72.7096 30 -72.3161
31 -41.2808 32 -41.1968 33 -43.2680 34 -41.0479 35 -41.0117
36 -41.0662 37 -41.1078 38 -41.1092 39 -41.1240 40 -44.1909
41 -43.7543 42 -39.8692 43 -39.7856 44 -39.9487 45 -39.9419
46 -39.8721 47 -39.9170 48 -42.9936 49 -43.0256 50 -43.1263
51 -43.1512 52 -42.1258 53 -42.0513 54 -44.1287 55 -41.7161
56 -41.6630 57 -41.7610 58 -42.1473 59 -42.1200 60 -42.0993
61 -45.1759 62 -45.0139 63 -40.1792 64 -40.1590 65 -40.0989
66 -40.0714 67 -40.1098 68 -40.1120 69 -43.4489 70 -43.4011
71 -43.0450 72 -43.0592
E-fermi : -5.2970 XC(G=0): -1.0228 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4030 2.00000
2 -24.8802 2.00000
3 -24.6816 2.00000
4 -24.3559 2.00000
5 -24.1119 2.00000
6 -23.9402 2.00000
7 -23.7521 2.00000
8 -23.4135 2.00000
9 -20.8699 2.00000
10 -20.6156 2.00000
11 -20.4859 2.00000
12 -20.4374 2.00000
13 -19.8255 2.00000
14 -19.6370 2.00000
15 -17.6365 2.00000
16 -17.1604 2.00000
17 -16.7646 2.00000
18 -16.7379 2.00000
19 -16.2747 2.00000
20 -15.9436 2.00000
21 -14.1985 2.00000
22 -13.7881 2.00000
23 -13.4710 2.00000
24 -13.0468 2.00000
25 -12.9579 2.00000
26 -12.8662 2.00000
27 -12.7206 2.00000
28 -12.6238 2.00000
29 -12.1969 2.00000
30 -12.1432 2.00000
31 -11.8441 2.00000
32 -11.6802 2.00000
33 -11.5664 2.00000
34 -11.4766 2.00000
35 -11.4483 2.00000
36 -11.4169 2.00000
37 -10.9485 2.00000
38 -10.5929 2.00000
39 -10.4590 2.00000
40 -10.4122 2.00000
41 -10.2191 2.00000
42 -10.0995 2.00000
43 -9.8792 2.00000
44 -9.7993 2.00000
45 -9.7523 2.00000
46 -9.7141 2.00000
47 -9.6570 2.00000
48 -9.5725 2.00000
49 -9.5203 2.00000
50 -9.4949 2.00000
51 -9.3226 2.00000
52 -9.2220 2.00000
53 -9.1699 2.00000
54 -9.1062 2.00000
55 -8.9810 2.00000
56 -8.9138 2.00000
57 -8.8594 2.00000
58 -8.7854 2.00000
59 -8.6874 2.00000
60 -8.5440 2.00000
61 -8.5269 2.00000
62 -8.4999 2.00000
63 -8.4229 2.00000
64 -8.3096 2.00000
65 -8.2550 2.00000
66 -8.1879 2.00000
67 -8.0303 2.00000
68 -7.8498 2.00000
69 -7.8329 2.00000
70 -7.7207 2.00000
71 -7.6026 2.00000
72 -7.5196 2.00000
73 -7.4432 2.00000
74 -7.4151 2.00000
75 -7.3039 2.00000
76 -7.2502 2.00000
77 -7.2231 2.00000
78 -7.2108 2.00000
79 -7.0623 2.00000
80 -6.9204 2.00000
81 -6.7407 2.00000
82 -6.5641 2.00000
83 -6.4837 2.00000
84 -6.4451 2.00000
85 -6.2801 2.00000
86 -6.2274 2.00000
87 -6.1598 2.00000
88 -5.8252 2.00121
89 -5.7081 2.01330
90 -5.5019 2.05496
91 -5.4875 2.03894
92 -5.4294 1.89159
93 -1.0989 -0.00000
94 -0.6347 -0.00000
95 -0.4468 -0.00000
96 -0.3657 -0.00000
97 -0.3325 -0.00000
98 -0.2141 -0.00000
99 -0.1170 -0.00000
100 0.1014 0.00000
101 0.1282 0.00000
102 0.1340 0.00000
103 0.1713 0.00000
104 0.2994 0.00000
105 0.3187 0.00000
106 0.3787 0.00000
107 0.4339 0.00000
108 0.4501 0.00000
109 0.4925 0.00000
110 0.5299 0.00000
111 0.5460 0.00000
112 0.6131 0.00000
113 0.6396 0.00000
114 0.6441 0.00000
115 0.7235 0.00000
116 0.7493 0.00000
117 0.7612 0.00000
118 0.7936 0.00000
119 0.8261 0.00000
120 0.8878 0.00000
121 0.8909 0.00000
122 0.9443 0.00000
123 0.9496 0.00000
124 0.9762 0.00000
125 0.9908 0.00000
126 1.0220 0.00000
127 1.0621 0.00000
128 1.0763 0.00000
129 1.1139 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
10.155 13.503 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.503 17.954 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.295 -0.002 0.001 8.405 0.004 -0.002
-0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.397 0.003
-0.002 -0.002 0.001 -0.002 -4.289 -0.002 0.003 8.394
-0.002 -0.002 8.405 0.004 -0.002 -18.582 -0.008 0.004
0.009 0.012 0.004 8.397 0.003 -0.008 -18.566 -0.007
0.005 0.007 -0.002 0.003 8.394 0.004 -0.007 -18.560
total augmentation occupancy for first ion, spin component: 1
7.237 -3.063 0.054 -0.173 -0.116 0.008 -0.027 -0.018
-3.063 1.322 -0.039 0.139 0.087 -0.004 0.015 0.010
0.054 -0.039 1.591 -0.001 0.000 0.139 0.005 -0.003
-0.173 0.139 -0.001 1.595 -0.006 0.005 0.129 0.003
-0.116 0.087 0.000 -0.006 1.593 -0.003 0.003 0.125
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.018 0.010 -0.003 0.003 0.125 -0.000 0.001 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 4710.75778 5583.32964 5850.28798 1737.75815 967.21935 -2187.95195
Hartree 6452.90631 7659.22269 8375.92879 1471.71715 795.95225 -2005.52305
E(xc) -723.10370 -723.91671 -725.13336 0.72026 0.39867 -0.18438
Local -13097.95470-15219.48720-16262.30514 -3183.34839 -1736.12076 4198.26949
n-local -65.65984 -62.81044 -66.56512 0.54437 0.49884 0.42197
augment 8.20295 9.73164 13.51597 -1.38219 -1.08407 -0.16508
Kinetic 2691.79179 2730.47352 2789.85733 -24.93271 -26.75585 -4.91197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2966756 -10.6941132 -11.6508119 1.0766383 0.1084281 -0.0449730
in kB -1.8330111 -1.9037629 -2.0740741 0.1916628 0.0193023 -0.0080061
external PRESSURE = -1.9369494 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
-----------------------------------------------------------------------------------------------
0.116E+03 -.312E+02 0.113E+03 -.115E+03 0.306E+02 -.110E+03 -.154E+01 0.610E+00 -.298E+01 -.166E-03 -.106E-03 -.113E-02
-.974E-01 0.155E+03 -.757E+02 -.101E+01 -.152E+03 0.748E+02 0.112E+01 -.290E+01 0.911E+00 -.584E-03 -.175E-02 0.181E-03
0.318E+02 0.134E+03 0.261E+02 -.330E+02 -.131E+03 -.256E+02 0.975E+00 -.254E+01 -.480E+00 0.129E-02 -.103E-02 -.770E-03
-.186E+03 -.203E+02 0.548E+02 0.183E+03 0.206E+02 -.526E+02 0.301E+01 -.261E+00 -.216E+01 0.351E-03 -.238E-03 -.148E-03
-.112E+03 0.532E+02 -.176E+03 0.111E+03 -.524E+02 0.174E+03 0.754E+00 -.850E+00 0.272E+01 0.708E-03 -.382E-03 -.282E-03
-.126E+03 -.966E+02 -.137E+03 0.125E+03 0.960E+02 0.135E+03 0.902E+00 0.661E+00 0.266E+01 0.227E-03 -.587E-04 -.438E-04
0.363E+02 0.273E+02 -.765E+00 -.324E+02 -.285E+02 0.571E+00 -.408E+01 0.107E+01 0.113E+00 -.170E-02 -.679E-03 -.204E-03
0.754E+02 0.142E+02 0.468E+02 -.759E+02 -.173E+02 -.480E+02 0.359E+00 0.310E+01 0.118E+01 0.114E-02 -.958E-04 -.829E-03
0.175E+03 -.139E+03 -.231E+02 -.177E+03 0.141E+03 0.239E+02 0.193E+01 -.223E+01 -.715E+00 -.209E-02 -.104E-02 0.609E-03
0.616E+02 0.707E+02 -.137E+03 -.611E+02 -.717E+02 0.140E+03 -.452E+00 0.954E+00 -.225E+01 -.126E-02 0.192E-04 -.155E-03
0.893E+02 0.179E+03 0.133E+01 -.892E+02 -.181E+03 -.234E+01 -.113E+00 0.210E+01 0.101E+01 -.103E-02 -.194E-03 0.927E-03
-.131E+03 -.695E+01 -.469E+02 0.133E+03 0.832E+01 0.496E+02 -.204E+01 -.129E+01 -.274E+01 0.730E-03 -.557E-03 -.483E-03
-.131E+03 -.776E+02 -.325E+02 0.133E+03 0.760E+02 0.347E+02 -.218E+01 0.158E+01 -.226E+01 0.410E-03 -.213E-03 -.421E-04
-.149E+02 0.402E+02 0.190E+03 0.136E+02 -.417E+02 -.193E+03 0.130E+01 0.150E+01 0.354E+01 0.398E-03 -.117E-02 0.844E-04
0.331E+02 0.138E+03 -.683E+02 -.349E+02 -.139E+03 0.698E+02 0.161E+01 0.969E+00 -.173E+01 0.428E-04 -.868E-03 -.120E-02
-.143E+03 0.156E+03 -.507E+02 0.145E+03 -.157E+03 0.517E+02 -.188E+01 0.104E+01 -.940E+00 -.753E-03 -.253E-03 -.170E-03
0.912E+02 -.201E+03 -.277E+03 -.118E+03 0.209E+03 0.304E+03 0.266E+02 -.742E+01 -.267E+02 -.158E-02 0.571E-03 0.114E-02
0.169E+03 -.652E+02 0.664E+02 -.170E+03 0.632E+02 -.808E+02 0.493E+00 0.194E+01 0.144E+02 -.401E-02 -.127E-02 0.305E-03
0.518E+01 -.172E+03 -.231E+03 -.348E+02 0.173E+03 0.251E+03 0.296E+02 -.861E+00 -.199E+02 0.196E-02 0.522E-03 -.425E-03
0.146E+03 -.227E+03 0.264E+03 -.177E+03 0.244E+03 -.280E+03 0.310E+02 -.176E+02 0.160E+02 0.137E-02 0.520E-03 -.131E-02
0.527E+02 -.647E+02 0.151E+02 -.802E+02 0.419E+02 -.137E+02 0.277E+02 0.230E+02 -.139E+01 0.189E-02 -.278E-03 -.658E-03
-.131E+03 0.650E+02 0.985E+02 0.135E+03 -.672E+02 -.973E+02 -.389E+01 0.222E+01 -.126E+01 0.880E-03 -.128E-02 -.542E-03
0.882E+02 -.247E+03 0.326E+02 -.102E+03 0.217E+03 -.347E+02 0.142E+02 0.301E+02 0.215E+01 0.104E-02 0.233E-03 -.190E-03
-.225E+03 -.210E+03 0.189E+03 0.218E+03 0.198E+03 -.225E+03 0.615E+01 0.114E+02 0.358E+02 0.140E-03 -.278E-03 0.728E-04
0.131E+03 0.518E+02 -.531E+02 -.130E+03 -.527E+02 0.534E+02 -.626E+00 0.905E+00 -.357E+00 -.203E-02 -.662E-03 0.713E-03
0.144E+03 0.103E+03 0.161E+03 -.145E+03 -.117E+03 -.160E+03 0.126E+01 0.146E+02 -.156E+01 -.106E-02 -.231E-03 0.644E-03
0.193E+03 -.204E+02 -.108E+03 -.189E+03 0.114E+02 0.119E+03 -.413E+01 0.900E+01 -.112E+02 -.142E-03 -.413E-03 -.380E-04
-.677E+02 0.134E+03 0.338E+02 0.680E+02 -.134E+03 -.344E+02 -.112E+00 0.101E+01 0.638E+00 -.288E-03 -.117E-02 -.477E-03
-.253E+03 0.605E+02 0.565E+02 0.257E+03 -.719E+02 -.514E+02 -.325E+01 0.114E+02 -.517E+01 -.482E-03 -.345E-03 0.866E-04
0.709E+02 0.179E+03 0.798E+02 -.767E+02 -.183E+03 -.666E+02 0.581E+01 0.464E+01 -.131E+02 0.594E-04 -.508E-03 0.176E-03
0.413E+02 0.362E+02 0.704E+02 -.428E+02 -.395E+02 -.742E+02 0.147E+01 0.337E+01 0.377E+01 -.177E-03 -.262E-03 -.378E-03
0.540E+02 -.712E+02 0.390E+02 -.562E+02 0.758E+02 -.402E+02 0.226E+01 -.461E+01 0.126E+01 -.226E-03 0.222E-03 -.265E-03
-.585E+02 -.637E+02 -.349E+02 0.658E+02 0.668E+02 0.339E+02 -.735E+01 -.316E+01 0.103E+01 0.291E-03 0.276E-03 0.118E-03
0.150E+02 0.758E+02 0.285E+02 -.163E+02 -.796E+02 -.321E+02 0.127E+01 0.380E+01 0.357E+01 -.254E-03 -.526E-03 -.187E-03
0.197E+02 0.454E+02 -.702E+02 -.220E+02 -.467E+02 0.749E+02 0.228E+01 0.137E+01 -.467E+01 -.386E-03 -.386E-03 0.278E-03
-.497E+02 0.376E+02 -.330E+02 0.550E+02 -.377E+02 0.338E+02 -.530E+01 0.154E+00 -.768E+00 0.259E-03 -.362E-03 0.479E-04
-.330E+02 0.248E+02 0.841E+00 0.385E+02 -.238E+02 -.111E+01 -.545E+01 -.106E+01 0.274E+00 0.402E-03 -.198E-03 -.172E-03
0.277E+02 0.501E+02 0.637E+02 -.292E+02 -.526E+02 -.684E+02 0.136E+01 0.237E+01 0.467E+01 0.250E-03 -.339E-03 -.287E-03
0.813E+01 0.674E+02 -.428E+02 -.909E+01 -.711E+02 0.469E+02 0.874E+00 0.352E+01 -.405E+01 0.314E-03 -.355E-03 -.132E-03
-.785E+02 -.523E+02 -.491E+02 0.863E+02 0.547E+02 0.501E+02 -.780E+01 -.247E+01 -.943E+00 0.431E-03 0.119E-03 -.179E-04
-.581E+02 -.362E+02 0.585E+02 0.659E+02 0.365E+02 -.602E+02 -.796E+01 -.382E+00 0.159E+01 0.294E-03 0.340E-04 -.187E-03
0.266E+02 -.496E+02 -.382E+02 -.267E+02 0.514E+02 0.406E+02 0.579E-01 -.186E+01 -.246E+01 -.487E-03 -.198E-03 0.119E-03
0.543E+02 -.402E+02 0.319E+02 -.561E+02 0.414E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 -.355E-03 -.171E-03 0.121E-03
0.228E+02 0.527E+02 -.278E+02 -.232E+02 -.557E+02 0.283E+02 0.424E+00 0.304E+01 -.491E+00 -.156E-03 0.141E-03 -.645E-04
-.673E+01 -.642E+01 -.515E+02 0.873E+01 0.763E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 -.430E-03 -.116E-03 -.717E-04
-.119E+02 0.554E+02 -.201E+01 0.146E+02 -.570E+02 0.219E+01 -.268E+01 0.153E+01 -.190E+00 -.386E-03 -.114E-03 0.729E-04
0.482E+02 0.504E+02 -.465E+01 -.505E+02 -.523E+02 0.545E+01 0.230E+01 0.188E+01 -.801E+00 -.735E-04 0.772E-04 0.118E-03
-.304E+02 -.275E+01 0.687E+02 0.361E+02 0.471E+01 -.726E+02 -.574E+01 -.196E+01 0.388E+01 -.140E-03 -.877E-04 -.445E-04
0.886E+02 -.223E+02 0.492E+02 -.946E+02 0.255E+02 -.516E+02 0.598E+01 -.321E+01 0.242E+01 -.325E-03 0.284E-04 0.555E-04
0.337E+02 -.794E+02 -.321E+02 -.338E+02 0.864E+02 0.338E+02 0.162E+00 -.699E+01 -.171E+01 -.450E-04 -.475E-03 -.103E-03
0.933E+02 0.173E+02 0.232E+02 -.993E+02 -.193E+02 -.266E+02 0.598E+01 0.199E+01 0.347E+01 0.319E-03 0.454E-04 0.160E-03
-.985E+02 0.151E+02 -.735E+01 0.103E+03 -.169E+02 0.864E+01 -.480E+01 0.178E+01 -.130E+01 0.507E-04 -.724E-04 -.288E-04
-.373E+02 -.894E+01 0.834E+02 0.373E+02 0.898E+01 -.887E+02 0.608E-01 -.432E-01 0.529E+01 0.715E-04 -.793E-04 -.294E-04
0.992E+01 -.937E+02 0.106E+02 -.937E+01 0.102E+03 -.111E+02 -.331E+00 -.789E+01 0.571E+00 0.255E-03 -.500E-04 -.815E-04
-.783E+02 0.377E+02 -.386E+02 0.830E+02 -.404E+02 0.388E+02 -.468E+01 0.263E+01 -.241E+00 0.139E-03 -.129E-03 -.775E-04
0.165E+02 0.509E+02 -.570E+02 -.203E+02 -.544E+02 0.585E+02 0.383E+01 0.351E+01 -.153E+01 0.215E-03 -.159E-03 -.741E-04
-.251E+02 -.300E+02 -.774E+02 0.252E+02 0.339E+02 0.811E+02 -.131E+00 -.390E+01 -.368E+01 0.181E-03 -.341E-04 -.345E-04
-.153E+02 -.768E+02 -.409E+02 0.145E+02 0.819E+02 0.423E+02 0.760E+00 -.511E+01 -.140E+01 0.462E-04 0.237E-04 0.911E-05
-.866E+02 -.602E+01 -.330E+02 0.918E+02 0.491E+01 0.337E+02 -.522E+01 0.111E+01 -.751E+00 0.721E-04 -.366E-04 -.227E-05
0.540E+00 0.614E+01 -.707E+02 -.331E+01 -.910E+01 0.743E+02 0.277E+01 0.296E+01 -.356E+01 0.819E-04 -.208E-04 -.685E-06
0.403E+02 -.124E+03 0.837E+01 -.432E+02 0.131E+03 -.881E+01 0.288E+01 -.780E+01 0.430E+00 0.940E-04 0.160E-03 -.318E-04
-.821E+02 -.962E+02 -.179E+02 0.868E+02 0.102E+03 0.209E+02 -.468E+01 -.620E+01 -.299E+01 0.570E-04 0.209E-04 0.381E-04
0.345E+02 0.938E+01 0.468E+02 -.375E+02 -.941E+01 -.477E+02 0.297E+01 0.386E-01 0.900E+00 0.212E-03 -.333E-03 -.360E-04
-.321E+02 -.499E+01 0.643E+02 0.339E+02 0.566E+01 -.667E+02 -.181E+01 -.670E+00 0.242E+01 0.768E-05 -.185E-03 0.722E-04
-.130E+02 0.542E+02 -.348E+02 0.142E+02 -.563E+02 0.367E+02 -.117E+01 0.212E+01 -.190E+01 -.795E-04 0.456E-04 -.274E-03
0.331E+02 0.198E+02 -.228E+02 -.355E+02 -.182E+02 0.242E+02 0.234E+01 -.157E+01 -.137E+01 0.264E-03 -.385E-03 -.293E-03
-.375E+02 0.241E+02 -.495E+02 0.381E+02 -.238E+02 0.525E+02 -.558E+00 -.219E+00 -.300E+01 -.675E-04 -.694E-04 -.118E-03
-.324E+02 0.597E+02 0.874E+01 0.326E+02 -.627E+02 -.959E+01 -.258E+00 0.294E+01 0.843E+00 -.181E-03 0.642E-04 -.181E-04
-.753E+02 -.485E+02 -.251E+02 0.783E+02 0.543E+02 0.284E+02 -.290E+01 -.578E+01 -.327E+01 -.469E-04 -.531E-04 0.236E-04
-.475E+02 0.577E+01 0.874E+02 0.481E+02 -.540E+01 -.946E+02 -.689E+00 -.373E+00 0.718E+01 -.897E-04 -.665E-04 -.363E-05
0.594E+02 -.452E+01 0.614E+02 -.642E+02 0.775E+01 -.657E+02 0.477E+01 -.324E+01 0.427E+01 0.458E-03 -.346E-03 0.364E-03
-.314E+02 0.781E+02 0.507E+02 0.350E+02 -.831E+02 -.542E+02 -.363E+01 0.507E+01 0.352E+01 -.242E-03 0.386E-03 0.304E-03
-----------------------------------------------------------------------------------------------
-.102E+03 -.621E+02 0.539E+01 0.213E-13 0.426E-13 -.213E-13 0.102E+03 0.622E+02 -.541E+01 -.391E-02 -.172E-01 -.527E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97069 11.31716 6.18739 0.060716 -0.005768 0.010098
10.83930 9.07991 8.36790 0.012002 -0.009692 0.020126
13.75208 9.91715 5.90158 -0.171815 0.012089 0.007012
18.75505 12.53698 5.25731 0.061140 0.020681 -0.005363
17.79237 10.64759 7.54241 0.020955 -0.006982 0.019942
19.12948 14.64703 7.56303 -0.001150 -0.000255 0.008944
10.27477 10.78513 7.84824 -0.151762 -0.038203 -0.080743
12.82751 11.52752 6.12005 -0.138404 0.058382 -0.006951
7.11131 10.83903 8.36046 -0.092250 0.013877 0.044882
5.84574 9.11143 10.48520 -0.002083 -0.008402 0.007330
6.53679 7.92331 7.74817 -0.019729 -0.008669 -0.004787
17.47347 11.28454 5.81902 -0.006680 0.077984 0.009927
18.58584 14.30611 5.80548 -0.017812 0.001529 -0.005755
17.29131 8.78775 3.71694 -0.004340 0.006720 0.035418
16.36045 6.10426 4.71955 -0.141332 -0.178433 -0.209800
19.30696 6.72048 4.74134 -0.165088 -0.019400 0.054560
10.66580 11.91833 8.98754 0.028359 0.037528 0.042804
8.61820 10.74816 7.74329 0.250110 0.010186 -0.037454
13.20464 12.23658 7.60596 0.011266 -0.017718 -0.046873
13.20122 12.57004 4.87273 -0.019092 -0.027762 0.076304
15.97189 12.01674 5.73788 0.133133 0.128095 0.012476
17.48473 9.99854 4.81261 0.001467 -0.059497 -0.066912
16.93839 14.60247 5.63218 0.026358 0.004218 0.009444
19.41953 15.29253 4.75795 -0.029466 -0.017721 -0.008496
6.51909 9.27608 8.87433 0.013077 0.025466 -0.013835
6.35356 8.35031 6.09276 0.037705 -0.009572 -0.006195
4.33209 9.89174 10.78774 0.028803 0.003839 0.011301
17.66532 7.22654 4.36230 0.168047 0.072234 0.023372
20.53641 7.64310 3.97607 0.051438 0.040564 -0.078078
15.64004 5.23829 3.41135 0.051612 0.060441 0.124741
10.67046 10.60215 5.40266 0.004027 -0.004053 0.005198
10.50161 12.28392 5.93201 0.020421 -0.004463 0.000716
11.56207 12.28693 8.84305 -0.008138 -0.003448 -0.000333
10.57840 8.30797 7.62806 -0.000831 0.002798 -0.002171
10.36809 8.80350 9.32379 -0.000596 -0.002140 -0.004625
11.92994 9.05543 8.51734 -0.020377 -0.003806 -0.001381
14.82385 10.11607 5.85440 0.052317 -0.051883 0.005269
13.46601 9.44012 4.95547 -0.071927 -0.098580 -0.057510
13.56771 9.21324 6.72030 -0.087344 -0.114813 0.068245
14.13003 12.52020 7.69744 -0.011365 -0.058666 0.018435
14.16141 12.60260 4.70088 -0.106395 -0.135709 -0.066032
7.05811 11.72309 9.56535 -0.001227 -0.002781 -0.003613
6.24387 11.40187 7.28695 -0.014726 0.001389 -0.002491
5.64431 7.64993 10.69991 0.005110 0.001026 0.000580
6.79147 9.69507 11.47614 0.006974 0.004208 -0.000764
7.83450 7.19293 7.83542 0.013260 -0.006923 -0.001274
5.40859 7.02985 8.14701 0.005739 0.010606 -0.004013
7.16398 8.64038 5.55073 -0.013945 -0.001781 0.007414
5.51330 8.81492 5.75885 -0.014956 0.015892 -0.005166
4.30936 10.88376 11.01326 0.001590 0.000805 -0.001785
3.49160 9.61709 10.28484 -0.015235 -0.007256 -0.010281
19.75586 12.16996 5.53915 0.045595 0.008198 -0.007124
18.73193 12.55236 4.15284 -0.002495 -0.001282 -0.008531
16.03725 12.99526 5.66678 0.220309 0.172069 0.033173
18.75598 10.11649 7.58235 -0.001726 -0.004315 0.020479
17.00953 9.93674 7.84709 -0.011230 0.008834 -0.009327
17.82033 11.45774 8.28644 -0.006086 0.009249 0.002062
18.97173 15.70264 7.83586 0.000082 -0.003972 -0.001806
20.19722 14.41926 7.70388 0.001310 -0.003198 -0.000196
18.56017 14.03621 8.27979 0.000373 -0.000627 -0.001014
16.62614 15.51991 5.58904 -0.010373 0.006765 -0.002154
19.95506 16.00716 5.13381 0.009433 0.016490 0.004236
15.86312 8.75050 3.28739 -0.011841 0.007168 -0.007221
18.16914 9.11038 2.55622 0.005243 0.006449 -0.000143
16.95759 5.08637 5.63354 0.011437 0.003677 0.021533
15.25518 6.86103 5.36488 -0.021734 0.029346 0.027495
19.58268 6.84184 6.20520 0.004219 0.005936 -0.009954
19.41752 5.29162 4.32096 0.015225 0.003977 -0.005602
20.93271 8.46010 4.43000 0.014764 0.011985 0.009723
20.62536 7.70333 2.96490 -0.003992 -0.002097 0.021821
14.97594 5.70468 2.79738 0.013907 -0.008808 0.008427
16.16451 4.52931 2.90318 -0.009986 0.027975 0.012264
-----------------------------------------------------------------------------------
total drift: -0.001131 0.027202 -0.017743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5716235490 eV
energy without entropy= -383.6141843203 energy(sigma->0) = -383.58581047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.492 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.674 1.514 0.017 2.205
4 0.671 1.496 0.013 2.180
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.956 0.330 1.953
8 0.673 0.955 0.311 1.938
9 0.673 0.967 0.277 1.918
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.237 1.897
12 0.665 0.959 0.336 1.960
13 0.672 0.958 0.317 1.947
14 0.672 0.964 0.276 1.912
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.203
18 1.233 2.979 0.004 4.216
19 1.244 2.943 0.010 4.197
20 1.247 2.937 0.011 4.196
21 1.245 2.951 0.010 4.206
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.976 2.187 0.006 3.170
26 0.961 2.240 0.014 3.216
27 0.965 2.231 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.960 2.244 0.014 3.217
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.79 3.03 91.91
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 315.652
User time (sec): 310.862
System time (sec): 4.790
Elapsed time (sec): 315.831
Maximum memory used (kb): 2883248.
Average memory used (kb): N/A
Minor page faults: 242935
Major page faults: 0
Voluntary context switches: 4126