./iterations/neb0_image07_iter9_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:07:30
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- 34 1.10 36 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 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.548 0.583 0.487- 55 1.09 56 1.09 57 1.11 12 1.83
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.67 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 0.451 0.473 0.364- 45 1.47 44 1.51 25 1.72 27 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 0.435- 22 1.64 21 1.67 5 1.83 4 1.86
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 1.50 22 1.65 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.50 30 1.72 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.285 0.522 0.192- 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 1.67
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.67
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 0.452- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.72 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.470 0.554 0.366- 51 1.02 50 1.03 10 1.73
28 0.587 0.371 0.448- 14 1.73 16 1.75 15 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.73
30 0.603 0.259 0.322- 72 1.01 71 1.01 15 1.72
31 0.207 0.498 0.390- 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 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.114 0.461 0.182- 3 1.10
38 0.124 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.51
45 0.455 0.456 0.269- 10 1.47
46 0.347 0.372 0.450- 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 0.568 0.327- 27 1.03
51 0.476 0.576 0.426- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.546 0.572 0.558- 5 1.09
56 0.529 0.544 0.456- 5 1.09
57 0.532 0.631 0.473- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 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 1.50
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 1.50
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 0.627 0.270 0.278- 30 1.01
72 0.612 0.221 0.363- 30 1.01
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)
0.218209450 0.526327250 0.331153050
0.270226360 0.396172800 0.282299130
0.140021800 0.455081350 0.232429330
0.642170670 0.639586260 0.481368690
0.548416620 0.583140570 0.487050790
0.592021090 0.776637520 0.481418810
0.272175610 0.489360870 0.289416820
0.171554740 0.534821200 0.250121880
0.363681420 0.538445060 0.365335790
0.451290020 0.472705870 0.364242640
0.377868910 0.421542970 0.490251810
0.603287930 0.575999150 0.434563080
0.639631400 0.726143150 0.436725470
0.632671680 0.422957690 0.430083020
0.568108240 0.321257000 0.359652620
0.562547850 0.367591420 0.553973450
0.284759820 0.522334580 0.191542880
0.312204580 0.509717500 0.360247110
0.196065880 0.560715280 0.155921380
0.136225890 0.595815010 0.277140390
0.599699650 0.584037400 0.324235680
0.622182320 0.501015960 0.457843720
0.635233590 0.715357900 0.326129700
0.687142640 0.767573010 0.452335220
0.398221780 0.475517840 0.407199240
0.348839600 0.459177270 0.575291010
0.470496390 0.554368260 0.366094740
0.587491740 0.370970590 0.448372000
0.597966960 0.386273360 0.641172970
0.602894500 0.258816060 0.322109020
0.206653010 0.497678880 0.389607510
0.226114350 0.577122680 0.355306990
0.259257380 0.542522530 0.160758690
0.265072170 0.373140000 0.348100850
0.301939510 0.377073810 0.255579560
0.243451630 0.379028550 0.237641350
0.113504630 0.461274740 0.182359240
0.124477780 0.437328730 0.294622120
0.162431620 0.415267810 0.208807820
0.177542150 0.583731900 0.112652670
0.107823710 0.583532930 0.303186330
0.380011710 0.558499840 0.275611190
0.362536470 0.597287010 0.426377370
0.476884620 0.422308070 0.418453440
0.455017640 0.456342000 0.269028280
0.346566810 0.372270060 0.449518300
0.417491600 0.387161640 0.528971980
0.317317270 0.475666500 0.564264560
0.364836650 0.489542420 0.619110420
0.496868870 0.568423800 0.326837690
0.476359310 0.576357760 0.425974440
0.637802550 0.641026540 0.554435570
0.676132010 0.620851420 0.469056610
0.612446340 0.626303050 0.302191550
0.546261130 0.572266060 0.557866290
0.528928880 0.543787610 0.455823930
0.531647300 0.631222310 0.472545590
0.591243690 0.827052780 0.451979690
0.594053320 0.782157620 0.554364900
0.559930190 0.752510650 0.466206100
0.643303420 0.752785710 0.288235820
0.687553110 0.802576900 0.496919280
0.644305620 0.418066710 0.333244230
0.671963920 0.402793520 0.484837670
0.526152180 0.289753730 0.392506860
0.559706620 0.364558680 0.280155560
0.525639000 0.416978180 0.561359640
0.545567700 0.298069700 0.566502100
0.604567320 0.435061090 0.656689600
0.625172380 0.357103610 0.654880550
0.627450050 0.270056910 0.278128890
0.612383100 0.221298350 0.363385460
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)
0.21820945 0.52632725 0.33115305
0.27022636 0.39617280 0.28229913
0.14002180 0.45508135 0.23242933
0.64217067 0.63958626 0.48136869
0.54841662 0.58314057 0.48705079
0.59202109 0.77663752 0.48141881
0.27217561 0.48936087 0.28941682
0.17155474 0.53482120 0.25012188
0.36368142 0.53844506 0.36533579
0.45129002 0.47270587 0.36424264
0.37786891 0.42154297 0.49025181
0.60328793 0.57599915 0.43456308
0.63963140 0.72614315 0.43672547
0.63267168 0.42295769 0.43008302
0.56810824 0.32125700 0.35965262
0.56254785 0.36759142 0.55397345
0.28475982 0.52233458 0.19154288
0.31220458 0.50971750 0.36024711
0.19606588 0.56071528 0.15592138
0.13622589 0.59581501 0.27714039
0.59969965 0.58403740 0.32423568
0.62218232 0.50101596 0.45784372
0.63523359 0.71535790 0.32612970
0.68714264 0.76757301 0.45233522
0.39822178 0.47551784 0.40719924
0.34883960 0.45917727 0.57529101
0.47049639 0.55436826 0.36609474
0.58749174 0.37097059 0.44837200
0.59796696 0.38627336 0.64117297
0.60289450 0.25881606 0.32210902
0.20665301 0.49767888 0.38960751
0.22611435 0.57712268 0.35530699
0.25925738 0.54252253 0.16075869
0.26507217 0.37314000 0.34810085
0.30193951 0.37707381 0.25557956
0.24345163 0.37902855 0.23764135
0.11350463 0.46127474 0.18235924
0.12447778 0.43732873 0.29462212
0.16243162 0.41526781 0.20880782
0.17754215 0.58373190 0.11265267
0.10782371 0.58353293 0.30318633
0.38001171 0.55849984 0.27561119
0.36253647 0.59728701 0.42637737
0.47688462 0.42230807 0.41845344
0.45501764 0.45634200 0.26902828
0.34656681 0.37227006 0.44951830
0.41749160 0.38716164 0.52897198
0.31731727 0.47566650 0.56426456
0.36483665 0.48954242 0.61911042
0.49686887 0.56842380 0.32683769
0.47635931 0.57635776 0.42597444
0.63780255 0.64102654 0.55443557
0.67613201 0.62085142 0.46905661
0.61244634 0.62630305 0.30219155
0.54626113 0.57226606 0.55786629
0.52892888 0.54378761 0.45582393
0.53164730 0.63122231 0.47254559
0.59124369 0.82705278 0.45197969
0.59405332 0.78215762 0.55436490
0.55993019 0.75251065 0.46620610
0.64330342 0.75278571 0.28823582
0.68755311 0.80257690 0.49691928
0.64430562 0.41806671 0.33324423
0.67196392 0.40279352 0.48483767
0.52615218 0.28975373 0.39250686
0.55970662 0.36455868 0.28015556
0.52563900 0.41697818 0.56135964
0.54556770 0.29806970 0.56650210
0.60456732 0.43506109 0.65668960
0.62517238 0.35710361 0.65488055
0.62745005 0.27005691 0.27812889
0.61238310 0.22129835 0.36338546
position of ions in cartesian coordinates (Angst):
6.54628350 10.52654500 4.96729575
8.10679080 7.92345600 4.23448695
4.20065400 9.10162700 3.48643995
19.26512010 12.79172520 7.22053035
16.45249860 11.66281140 7.30576185
17.76063270 15.53275040 7.22128215
8.16526830 9.78721740 4.34125230
5.14664220 10.69642400 3.75182820
10.91044260 10.76890120 5.48003685
13.53870060 9.45411740 5.46363960
11.33606730 8.43085940 7.35377715
18.09863790 11.51998300 6.51844620
19.18894200 14.52286300 6.55088205
18.98015040 8.45915380 6.45124530
17.04324720 6.42514000 5.39478930
16.87643550 7.35182840 8.30960175
8.54279460 10.44669160 2.87314320
9.36613740 10.19435000 5.40370665
5.88197640 11.21430560 2.33882070
4.08677670 11.91630020 4.15710585
17.99098950 11.68074800 4.86353520
18.66546960 10.02031920 6.86765580
19.05700770 14.30715800 4.89194550
20.61427920 15.35146020 6.78502830
11.94665340 9.51035680 6.10798860
10.46518800 9.18354540 8.62936515
14.11489170 11.08736520 5.49142110
17.62475220 7.41941180 6.72558000
17.93900880 7.72546720 9.61759455
18.08683500 5.17632120 4.83163530
6.19959030 9.95357760 5.84411265
6.78343050 11.54245360 5.32960485
7.77772140 10.85045060 2.41138035
7.95216510 7.46280000 5.22151275
9.05818530 7.54147620 3.83369340
7.30354890 7.58057100 3.56462025
3.40513890 9.22549480 2.73538860
3.73433340 8.74657460 4.41933180
4.87294860 8.30535620 3.13211730
5.32626450 11.67463800 1.68979005
3.23471130 11.67065860 4.54779495
11.40035130 11.16999680 4.13416785
10.87609410 11.94574020 6.39566055
14.30653860 8.44616140 6.27680160
13.65052920 9.12684000 4.03542420
10.39700430 7.44540120 6.74277450
12.52474800 7.74323280 7.93457970
9.51951810 9.51333000 8.46396840
10.94509950 9.79084840 9.28665630
14.90606610 11.36847600 4.90256535
14.29077930 11.52715520 6.38961660
19.13407650 12.82053080 8.31653355
20.28396030 12.41702840 7.03584915
18.37339020 12.52606100 4.53287325
16.38783390 11.44532120 8.36799435
15.86786640 10.87575220 6.83735895
15.94941900 12.62444620 7.08818385
17.73731070 16.54105560 6.77969535
17.82159960 15.64315240 8.31547350
16.79790570 15.05021300 6.99309150
19.29910260 15.05571420 4.32353730
20.62659330 16.05153800 7.45378920
19.32916860 8.36133420 4.99866345
20.15891760 8.05587040 7.27256505
15.78456540 5.79507460 5.88760290
16.79119860 7.29117360 4.20233340
15.76917000 8.33956360 8.42039460
16.36703100 5.96139400 8.49753150
18.13701960 8.70122180 9.85034400
18.75517140 7.14207220 9.82320825
18.82350150 5.40113820 4.17193335
18.37149300 4.42596700 5.45078190
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2389
Maximum index for augmentation-charges 1424 (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) : 0.1452727E+04 (-0.4424729E+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 = 15104.11922486
-Hartree energ DENC = -20617.39616438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52373161
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03009371
eigenvalues EBANDS = -1104.33961645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.72703412 eV
energy without entropy = 1452.75712783 energy(sigma->0) = 1452.73706536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223652E+04 (-0.1147603E+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 = 15104.11922486
-Hartree energ DENC = -20617.39616438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52373161
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05374216
eigenvalues EBANDS = -2328.07547099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.07501544 eV
energy without entropy = 229.02127328 energy(sigma->0) = 229.05710139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903023E+03 (-0.5868853E+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 = 15104.11922486
-Hartree energ DENC = -20617.39616438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52373161
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03413279
eigenvalues EBANDS = -2918.35815479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.22727773 eV
energy without entropy = -361.26141052 energy(sigma->0) = -361.23865532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7175125E+02 (-0.7148929E+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 = 15104.11922486
-Hartree energ DENC = -20617.39616438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52373161
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03985293
eigenvalues EBANDS = -2990.11512437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.97852717 eV
energy without entropy = -433.01838010 energy(sigma->0) = -432.99181148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1621694E+01 (-0.1619007E+01)
number of electron 183.9999982 magnetization
augmentation part 8.2812902 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42689E+01
rms(prec ) = 0.44309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -20617.39616438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52373161
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04020168
eigenvalues EBANDS = -2991.73716736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.60022140 eV
energy without entropy = -434.64042308 energy(sigma->0) = -434.61362196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589690E+02 (-0.1474674E+02)
number of electron 183.9999979 magnetization
augmentation part 6.3875436 magnetization
Broyden mixing:
rms(total) = 0.20855E+01 rms(broyden)= 0.20847E+01
rms(prec ) = 0.21238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21045.85575277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.75586044
PAW double counting = 10155.79149984 -10010.30895535
entropy T*S EENTRO = 0.05287177
eigenvalues EBANDS = -2537.49977291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.70331851 eV
energy without entropy = -388.75619028 energy(sigma->0) = -388.72094243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476387E+01 (-0.1322893E+01)
number of electron 183.9999979 magnetization
augmentation part 6.1010480 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21189.56437129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.93823027
PAW double counting = 15101.91749473 -14957.16762401
entropy T*S EENTRO = 0.04043308
eigenvalues EBANDS = -2397.75202431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22693107 eV
energy without entropy = -385.26736414 energy(sigma->0) = -385.24040876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1432883E+01 (-0.2365020E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1933571 magnetization
Broyden mixing:
rms(total) = 0.43590E+00 rms(broyden)= 0.43581E+00
rms(prec ) = 0.45561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.2335 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21263.85979502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.93170339
PAW double counting = 17360.04026727 -17215.51023929
entropy T*S EENTRO = 0.04051624
eigenvalues EBANDS = -2325.79743101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.79404796 eV
energy without entropy = -383.83456420 energy(sigma->0) = -383.80755337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5450202E+00 (-0.1430512E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1714448 magnetization
Broyden mixing:
rms(total) = 0.12564E+00 rms(broyden)= 0.12548E+00
rms(prec ) = 0.14427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.3069 1.0237 1.0237 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21345.10548727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92481338
PAW double counting = 19003.13849363 -18858.90444850
entropy T*S EENTRO = 0.03529452
eigenvalues EBANDS = -2247.69862401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24902779 eV
energy without entropy = -383.28432231 energy(sigma->0) = -383.26079263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7157046E-01 (-0.2866582E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1553657 magnetization
Broyden mixing:
rms(total) = 0.11238E+00 rms(broyden)= 0.11222E+00
rms(prec ) = 0.12938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.2778 1.1958 0.8850 0.8850 0.6326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21365.75602382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56032305
PAW double counting = 19137.89106598 -18993.64319037
entropy T*S EENTRO = 0.04190863
eigenvalues EBANDS = -2227.63247125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17745734 eV
energy without entropy = -383.21936597 energy(sigma->0) = -383.19142688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1878100E-01 (-0.2175041E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1577409 magnetization
Broyden mixing:
rms(total) = 0.74762E-01 rms(broyden)= 0.74576E-01
rms(prec ) = 0.90858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.2687 1.3573 1.0593 1.0593 0.8928 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21373.34454477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66290710
PAW double counting = 19125.28413710 -18981.00306686
entropy T*S EENTRO = 0.04323373
eigenvalues EBANDS = -2220.16227309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15867633 eV
energy without entropy = -383.20191007 energy(sigma->0) = -383.17308758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3071340E-01 (-0.3344213E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1564114 magnetization
Broyden mixing:
rms(total) = 0.57047E-01 rms(broyden)= 0.57008E-01
rms(prec ) = 0.72391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.2290 1.3999 1.2257 1.2257 0.9564 0.6392 0.4574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21388.22278295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93840769
PAW double counting = 19137.21227095 -18992.88601872
entropy T*S EENTRO = 0.05124058
eigenvalues EBANDS = -2205.58201095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12796293 eV
energy without entropy = -383.17920351 energy(sigma->0) = -383.14504312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1010515E-01 (-0.4623312E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1534895 magnetization
Broyden mixing:
rms(total) = 0.61282E-01 rms(broyden)= 0.61106E-01
rms(prec ) = 0.73472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
2.2806 2.2806 1.0793 1.0793 0.8481 0.8481 0.4532 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21399.75360989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12815897
PAW double counting = 19124.59819385 -18980.24725368
entropy T*S EENTRO = 0.05060655
eigenvalues EBANDS = -2194.25488404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11785778 eV
energy without entropy = -383.16846433 energy(sigma->0) = -383.13472663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1185426E-01 (-0.3856072E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1521795 magnetization
Broyden mixing:
rms(total) = 0.51699E-01 rms(broyden)= 0.51567E-01
rms(prec ) = 0.60440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.3509 2.3509 1.0674 1.0674 1.0080 1.0080 0.4438 0.4438 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21414.09040604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34817571
PAW double counting = 19109.13576344 -18964.74737577
entropy T*S EENTRO = 0.04922441
eigenvalues EBANDS = -2180.16231575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10600353 eV
energy without entropy = -383.15522793 energy(sigma->0) = -383.12241166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1676628E-03 (-0.2650329E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1505513 magnetization
Broyden mixing:
rms(total) = 0.38908E-01 rms(broyden)= 0.38762E-01
rms(prec ) = 0.48186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
2.6587 2.6587 1.1191 1.1191 1.0869 1.0869 0.8706 0.4065 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21419.88660861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43085891
PAW double counting = 19104.91116295 -18960.51697708
entropy T*S EENTRO = 0.05201758
eigenvalues EBANDS = -2174.45755540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10617119 eV
energy without entropy = -383.15818877 energy(sigma->0) = -383.12351038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1110713E-02 (-0.1707029E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1496408 magnetization
Broyden mixing:
rms(total) = 0.23403E-01 rms(broyden)= 0.23314E-01
rms(prec ) = 0.28903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
3.2572 2.5358 1.0649 1.0649 1.0906 1.0906 0.9911 0.7021 0.4404 0.3836
0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21434.27405456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61152163
PAW double counting = 19086.98703894 -18942.57070346
entropy T*S EENTRO = 0.05101195
eigenvalues EBANDS = -2160.27302686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10728190 eV
energy without entropy = -383.15829385 energy(sigma->0) = -383.12428588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4534313E-02 (-0.6514843E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1482931 magnetization
Broyden mixing:
rms(total) = 0.22278E-01 rms(broyden)= 0.22182E-01
rms(prec ) = 0.27109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
3.4448 2.5071 1.0710 1.0710 1.2022 1.2022 1.1928 0.8654 0.5269 0.4819
0.3859 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21440.80874572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67755367
PAW double counting = 19073.86762169 -18929.44407079
entropy T*S EENTRO = 0.04900363
eigenvalues EBANDS = -2153.81410916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11181621 eV
energy without entropy = -383.16081985 energy(sigma->0) = -383.12815076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1091851E-01 (-0.2481354E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1484854 magnetization
Broyden mixing:
rms(total) = 0.15727E-01 rms(broyden)= 0.15679E-01
rms(prec ) = 0.18573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
4.2882 2.4683 1.8024 1.1239 1.1239 1.0726 1.0726 0.9559 0.9559 0.4772
0.4772 0.3843 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21447.66154403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71907703
PAW double counting = 19067.09065739 -18922.66564073
entropy T*S EENTRO = 0.05050410
eigenvalues EBANDS = -2147.01671896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12273472 eV
energy without entropy = -383.17323882 energy(sigma->0) = -383.13956942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8252342E-02 (-0.2431201E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1484585 magnetization
Broyden mixing:
rms(total) = 0.80527E-02 rms(broyden)= 0.80185E-02
rms(prec ) = 0.98579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
4.6974 2.3945 2.2701 1.1014 1.1014 1.0805 1.0805 0.9226 0.9226 0.9322
0.4925 0.4925 0.3844 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21454.19927325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75473318
PAW double counting = 19059.62844899 -18915.19844554
entropy T*S EENTRO = 0.05018226
eigenvalues EBANDS = -2140.52756316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13098706 eV
energy without entropy = -383.18116932 energy(sigma->0) = -383.14771448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6213442E-02 (-0.1147062E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1487001 magnetization
Broyden mixing:
rms(total) = 0.10334E-01 rms(broyden)= 0.10328E-01
rms(prec ) = 0.11879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
5.5529 2.4437 2.4437 1.1435 1.1435 1.1632 1.1632 1.0579 0.9461 0.9461
0.7186 0.4852 0.4852 0.3843 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21456.52062383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76226895
PAW double counting = 19060.79290775 -18916.36350379
entropy T*S EENTRO = 0.05055963
eigenvalues EBANDS = -2138.21973969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13720050 eV
energy without entropy = -383.18776014 energy(sigma->0) = -383.15405372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4912534E-02 (-0.4870479E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1476269 magnetization
Broyden mixing:
rms(total) = 0.41827E-02 rms(broyden)= 0.41338E-02
rms(prec ) = 0.49804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
6.0100 2.7249 2.5027 1.2382 1.2382 1.1999 1.0331 1.0331 0.9446 0.9446
0.8494 0.8494 0.4802 0.4802 0.3843 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21458.30696999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76661047
PAW double counting = 19062.77198560 -18918.34241791
entropy T*S EENTRO = 0.04986549
eigenvalues EBANDS = -2136.44211717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14211304 eV
energy without entropy = -383.19197853 energy(sigma->0) = -383.15873487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3883626E-02 (-0.1996290E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1479332 magnetization
Broyden mixing:
rms(total) = 0.26448E-02 rms(broyden)= 0.26442E-02
rms(prec ) = 0.33026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
6.7318 3.2706 2.4290 1.4086 1.4086 1.1986 1.1986 1.0301 1.0301 1.0381
0.9510 0.9510 0.6681 0.4813 0.4813 0.3843 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21459.09520463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76144753
PAW double counting = 19065.09807353 -18920.66838154
entropy T*S EENTRO = 0.04997040
eigenvalues EBANDS = -2135.65283242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14599666 eV
energy without entropy = -383.19596706 energy(sigma->0) = -383.16265346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5260703E-02 (-0.3752535E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1478735 magnetization
Broyden mixing:
rms(total) = 0.17334E-02 rms(broyden)= 0.17264E-02
rms(prec ) = 0.21293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
7.2441 3.4042 2.2682 2.2682 1.2249 1.2249 1.1607 1.1607 0.9716 0.9716
0.9045 0.9045 0.9254 0.6964 0.4811 0.4811 0.3843 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21459.85434337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75308825
PAW double counting = 19069.32880925 -18924.89940719
entropy T*S EENTRO = 0.04987245
eigenvalues EBANDS = -2134.89020722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15125737 eV
energy without entropy = -383.20112981 energy(sigma->0) = -383.16788152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1500289E-02 (-0.7864286E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1479644 magnetization
Broyden mixing:
rms(total) = 0.12402E-02 rms(broyden)= 0.12372E-02
rms(prec ) = 0.14940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
7.4684 3.8352 2.3783 2.3783 1.2942 1.2942 1.1857 1.1857 1.0334 1.0334
0.9212 0.9212 0.9478 0.8707 0.6635 0.3843 0.3843 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.00158135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74942781
PAW double counting = 19069.23379612 -18924.80345188
entropy T*S EENTRO = 0.04987559
eigenvalues EBANDS = -2134.74175441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15275766 eV
energy without entropy = -383.20263325 energy(sigma->0) = -383.16938285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1294714E-02 (-0.5595566E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1479177 magnetization
Broyden mixing:
rms(total) = 0.86433E-03 rms(broyden)= 0.86395E-03
rms(prec ) = 0.10305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
7.9651 4.4147 2.5914 2.5914 1.6362 1.1839 1.1839 1.1820 1.1820 1.0023
1.0023 0.9591 0.9591 0.9061 0.9061 0.6676 0.3843 0.3843 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.08146501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74703542
PAW double counting = 19069.95334317 -18925.52311777
entropy T*S EENTRO = 0.04990497
eigenvalues EBANDS = -2134.66068361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15405237 eV
energy without entropy = -383.20395734 energy(sigma->0) = -383.17068736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8378414E-03 (-0.4086474E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1478440 magnetization
Broyden mixing:
rms(total) = 0.56553E-03 rms(broyden)= 0.56299E-03
rms(prec ) = 0.65178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
8.1818 4.8560 2.6109 2.6109 1.4350 1.4350 1.3375 1.1519 1.1519 1.0589
1.0589 0.9279 0.9279 0.9925 0.9925 0.3843 0.3843 0.7890 0.4812 0.4812
0.6722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.15083457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74616643
PAW double counting = 19069.41561267 -18924.98546851
entropy T*S EENTRO = 0.04994031
eigenvalues EBANDS = -2134.59123700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15489021 eV
energy without entropy = -383.20483052 energy(sigma->0) = -383.17153698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1915930E-03 (-0.4398816E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1478174 magnetization
Broyden mixing:
rms(total) = 0.29077E-03 rms(broyden)= 0.29024E-03
rms(prec ) = 0.36302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
8.3052 5.0807 2.6335 2.6335 1.5937 1.5937 1.2921 1.2921 1.0493 1.0493
1.0861 1.0861 0.9265 0.9265 0.9623 0.9264 0.9264 0.3843 0.3843 0.4812
0.4812 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.17833887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74611565
PAW double counting = 19069.45977792 -18925.02978221
entropy T*S EENTRO = 0.04991399
eigenvalues EBANDS = -2134.56369874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15508181 eV
energy without entropy = -383.20499579 energy(sigma->0) = -383.17171980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1525992E-03 (-0.5336003E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1478598 magnetization
Broyden mixing:
rms(total) = 0.40673E-03 rms(broyden)= 0.40626E-03
rms(prec ) = 0.46182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
8.3919 5.4982 2.8457 2.5343 2.0304 1.3332 1.3332 1.2165 1.2165 1.3231
1.0445 1.0445 1.1248 0.9215 0.9215 0.9442 0.9442 0.8906 0.3843 0.3843
0.4812 0.4812 0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.19301823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74577829
PAW double counting = 19069.10841557 -18924.67844690
entropy T*S EENTRO = 0.04993328
eigenvalues EBANDS = -2134.54882686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15523440 eV
energy without entropy = -383.20516768 energy(sigma->0) = -383.17187883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9371166E-04 (-0.2272206E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1478472 magnetization
Broyden mixing:
rms(total) = 0.23270E-03 rms(broyden)= 0.23241E-03
rms(prec ) = 0.27141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
8.5356 5.9452 3.2820 2.4225 2.4225 1.7185 1.2696 1.2696 1.3013 1.3013
1.0510 1.0510 1.0491 1.0491 0.9584 0.9584 0.9180 0.9180 0.8395 0.3843
0.3843 0.4812 0.4812 0.6677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.20801139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74598585
PAW double counting = 19069.05418857 -18924.62425193
entropy T*S EENTRO = 0.04992276
eigenvalues EBANDS = -2134.53409244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15532812 eV
energy without entropy = -383.20525088 energy(sigma->0) = -383.17196904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6589231E-04 (-0.3498677E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1478315 magnetization
Broyden mixing:
rms(total) = 0.23661E-03 rms(broyden)= 0.23544E-03
rms(prec ) = 0.26082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
8.6091 6.1012 3.5548 2.4282 2.4282 1.9676 1.2508 1.2508 1.2315 1.2315
1.0219 1.0219 1.1592 1.1592 0.9436 0.9436 0.9707 0.9632 0.8382 0.8382
0.3843 0.3843 0.4812 0.4812 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.22303523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74607477
PAW double counting = 19069.00325876 -18924.57332567
entropy T*S EENTRO = 0.04990240
eigenvalues EBANDS = -2134.51919950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15539401 eV
energy without entropy = -383.20529641 energy(sigma->0) = -383.17202814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1525166E-04 (-0.8856820E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1478357 magnetization
Broyden mixing:
rms(total) = 0.12655E-03 rms(broyden)= 0.12653E-03
rms(prec ) = 0.14221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
8.6982 6.2582 3.8443 2.4714 2.4714 1.4691 1.4691 1.5230 1.5230 1.2760
1.2760 1.0447 1.0447 0.9630 0.9630 1.0309 1.0309 0.3843 0.3843 1.0136
0.8628 0.8628 0.8363 0.4812 0.4812 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.22871124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74603338
PAW double counting = 19068.91106088 -18924.48111775
entropy T*S EENTRO = 0.04990837
eigenvalues EBANDS = -2134.51351336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15540926 eV
energy without entropy = -383.20531763 energy(sigma->0) = -383.17204538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1320670E-04 (-0.1161827E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1478459 magnetization
Broyden mixing:
rms(total) = 0.14560E-03 rms(broyden)= 0.14532E-03
rms(prec ) = 0.15367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
8.7308 6.4057 4.0306 2.4860 2.4860 1.8686 1.8686 1.1482 1.1482 1.1057
1.1057 1.1394 1.1394 0.9786 0.9786 1.0582 1.0582 0.9202 0.9202 0.3843
0.3843 0.9139 0.8594 0.8594 0.4812 0.4812 0.6685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.23471260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74607815
PAW double counting = 19068.89297908 -18924.46302581
entropy T*S EENTRO = 0.04991370
eigenvalues EBANDS = -2134.50758543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15542247 eV
energy without entropy = -383.20533616 energy(sigma->0) = -383.17206037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6407614E-05 (-0.2997678E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1478459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15104.11922486
-Hartree energ DENC = -21460.23631859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74610189
PAW double counting = 19068.93847722 -18924.50851470
entropy T*S EENTRO = 0.04991307
eigenvalues EBANDS = -2134.50601822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15542887 eV
energy without entropy = -383.20534194 energy(sigma->0) = -383.17206656
--------------------------------------------------------------------------------------------------------
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 -57.5656 2 -57.4022 3 -57.9528 4 -57.6263 5 -57.5398
6 -58.0296 7 -93.0455 8 -93.5043 9 -93.0125 10 -92.7272
11 -92.7451 12 -93.1653 13 -93.5901 14 -93.1467 15 -92.8150
16 -92.7869 17 -79.3431 18 -79.6808 19 -80.4200 20 -80.2377
21 -79.5714 22 -79.8519 23 -80.5070 24 -80.3097 25 -71.9687
26 -72.1845 27 -72.2059 28 -71.9416 29 -72.1748 30 -72.2980
31 -41.6865 32 -41.5925 33 -43.3868 34 -41.1979 35 -41.1536
36 -41.2602 37 -41.7488 38 -41.7836 39 -41.7172 40 -44.7389
41 -44.6825 42 -39.7021 43 -39.6988 44 -39.7360 45 -39.8159
46 -39.6779 47 -39.7695 48 -42.9184 49 -42.9340 50 -42.7915
51 -42.9693 52 -41.7847 53 -41.7125 54 -43.5385 55 -41.5906
56 -41.5970 57 -41.5817 58 -41.8213 59 -41.8509 60 -41.7964
61 -44.8235 62 -44.7613 63 -39.9162 64 -39.8324 65 -39.8308
66 -39.7825 67 -39.7600 68 -39.7914 69 -42.8594 70 -42.8482
71 -43.0546 72 -43.0778
E-fermi : -5.1852 XC(G=0): -1.0218 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0703 2.00000
2 -24.9983 2.00000
3 -24.5306 2.00000
4 -24.4430 2.00000
5 -24.1930 2.00000
6 -24.0369 2.00000
7 -23.6802 2.00000
8 -23.5044 2.00000
9 -20.5997 2.00000
10 -20.5284 2.00000
11 -20.3505 2.00000
12 -20.3031 2.00000
13 -19.5902 2.00000
14 -19.5654 2.00000
15 -17.3535 2.00000
16 -17.2113 2.00000
17 -16.9405 2.00000
18 -16.6817 2.00000
19 -16.5113 2.00000
20 -16.2568 2.00000
21 -13.7427 2.00000
22 -13.5843 2.00000
23 -13.3975 2.00000
24 -13.2199 2.00000
25 -12.8452 2.00000
26 -12.7627 2.00000
27 -12.5787 2.00000
28 -12.5055 2.00000
29 -12.2786 2.00000
30 -12.1261 2.00000
31 -11.7151 2.00000
32 -11.6033 2.00000
33 -11.4672 2.00000
34 -11.3318 2.00000
35 -11.2551 2.00000
36 -11.0983 2.00000
37 -10.5914 2.00000
38 -10.5357 2.00000
39 -10.2716 2.00000
40 -10.1690 2.00000
41 -10.0843 2.00000
42 -9.9089 2.00000
43 -9.8737 2.00000
44 -9.7694 2.00000
45 -9.6972 2.00000
46 -9.6786 2.00000
47 -9.6093 2.00000
48 -9.5366 2.00000
49 -9.4449 2.00000
50 -9.4214 2.00000
51 -9.3529 2.00000
52 -9.2698 2.00000
53 -9.1598 2.00000
54 -9.0832 2.00000
55 -9.0672 2.00000
56 -8.9174 2.00000
57 -8.8445 2.00000
58 -8.6988 2.00000
59 -8.6558 2.00000
60 -8.6260 2.00000
61 -8.5061 2.00000
62 -8.4524 2.00000
63 -8.2057 2.00000
64 -8.1702 2.00000
65 -8.1332 2.00000
66 -8.0522 2.00000
67 -7.9128 2.00000
68 -7.9096 2.00000
69 -7.8535 2.00000
70 -7.7762 2.00000
71 -7.5580 2.00000
72 -7.4631 2.00000
73 -7.4480 2.00000
74 -7.3415 2.00000
75 -7.2164 2.00000
76 -7.1229 2.00000
77 -7.0426 2.00000
78 -7.0081 2.00000
79 -6.8910 2.00000
80 -6.8332 2.00000
81 -6.8161 2.00000
82 -6.7220 2.00000
83 -6.7016 2.00000
84 -6.5345 2.00000
85 -6.1493 2.00000
86 -6.0701 2.00000
87 -5.9195 2.00000
88 -5.8654 2.00002
89 -5.3913 2.05596
90 -5.3798 2.04419
91 -5.3569 2.00701
92 -5.3179 1.89282
93 -0.8324 -0.00000
94 -0.7527 -0.00000
95 -0.3957 -0.00000
96 -0.2811 -0.00000
97 -0.1859 -0.00000
98 -0.1038 -0.00000
99 -0.0360 -0.00000
100 0.0167 -0.00000
101 0.1640 0.00000
102 0.2585 0.00000
103 0.2783 0.00000
104 0.3500 0.00000
105 0.3902 0.00000
106 0.4171 0.00000
107 0.5243 0.00000
108 0.5575 0.00000
109 0.5847 0.00000
110 0.6251 0.00000
111 0.6722 0.00000
112 0.6771 0.00000
113 0.6979 0.00000
114 0.7178 0.00000
115 0.7606 0.00000
116 0.7993 0.00000
117 0.8138 0.00000
118 0.8316 0.00000
119 0.8520 0.00000
120 0.8742 0.00000
121 0.9125 0.00000
122 0.9293 0.00000
123 0.9649 0.00000
124 1.0658 0.00000
125 1.0820 0.00000
126 1.0878 0.00000
127 1.1074 0.00000
128 1.1477 0.00000
129 1.1604 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 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 4890.29464 4475.54610 5738.26591 702.11298 -467.80625 1257.58469
Hartree 6838.97777 6612.27379 8008.99053 605.83300 -397.45953 1214.94010
E(xc) -724.24740 -724.65350 -724.46958 0.28255 -0.31210 0.04685
Local -13718.06090-13077.78504-15717.39704 -1300.96531 843.86913 -2475.18566
n-local -64.68422 -62.64010 -64.22115 -0.95281 -0.04919 -2.79001
augment 10.80702 10.17535 10.05122 -0.31380 1.41839 0.03699
Kinetic 2747.86774 2744.04231 2726.77046 -5.01076 21.21653 6.02186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2826051 -10.2783680 -9.2469034 0.9858434 0.8769813 0.6548340
in kB -1.1184275 -1.8297520 -1.6461310 0.1754995 0.1561199 0.1165733
external PRESSURE = -1.5314368 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.111E+01 0.135E+01 0.329E+01 -.169E-04 -.496E-04 0.228E-04
0.618E+02 0.183E+03 0.283E+02 -.615E+02 -.180E+03 -.280E+02 -.314E+00 -.306E+01 -.252E+00 0.153E-04 -.439E-04 -.795E-05
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.258E+00 0.181E-04 0.260E-04 0.549E-05
-.139E+03 -.344E+02 -.105E+03 0.136E+03 0.346E+02 0.102E+03 0.292E+01 -.960E-01 0.259E+01 0.432E-04 -.342E-04 -.148E-04
0.531E+02 -.766E+02 -.110E+03 -.499E+02 0.767E+02 0.110E+03 -.363E+01 0.122E+00 0.767E+00 0.188E-03 -.101E-04 0.140E-03
0.502E+02 -.154E+03 -.630E+02 -.480E+02 0.152E+03 0.618E+02 -.221E+01 0.164E+01 0.125E+01 0.273E-04 -.914E-04 0.869E-04
0.890E+02 0.549E+02 -.121E+01 -.911E+02 -.567E+02 -.430E+00 0.217E+01 0.181E+01 0.163E+01 -.114E-03 -.777E-04 -.935E-04
0.120E+03 0.232E+02 -.213E+02 -.120E+03 -.261E+02 0.230E+02 0.169E+00 0.282E+01 -.166E+01 0.107E-03 -.130E-03 -.505E-04
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-.459E+02 -.922E+02 -.552E+02 0.439E+02 0.919E+02 0.579E+02 0.196E+01 0.391E+00 -.271E+01 -.955E-04 -.155E-03 -.874E-04
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0.460E+02 0.107E+03 0.908E+02 -.479E+02 -.107E+03 -.926E+02 0.173E+01 0.736E+00 0.178E+01 0.387E-03 -.143E-03 0.142E-03
0.654E+02 0.117E+03 -.106E+03 -.668E+02 -.118E+03 0.108E+03 0.150E+01 0.786E-01 -.162E+01 0.239E-03 -.937E-04 -.333E-03
-.785E+02 -.648E+02 0.263E+03 0.115E+03 0.620E+02 -.273E+03 -.360E+02 0.276E+01 0.104E+02 -.218E-04 -.111E-03 -.168E-04
0.861E+02 -.560E+02 -.103E+03 -.931E+02 0.532E+02 0.121E+03 0.686E+01 0.276E+01 -.176E+02 -.694E-04 -.638E-04 -.574E-04
0.699E+02 -.112E+03 0.243E+03 -.361E+02 0.103E+03 -.242E+03 -.338E+02 0.863E+01 -.172E+01 0.684E-04 -.197E-03 -.107E-04
0.239E+03 -.228E+03 -.520E+02 -.223E+03 0.261E+03 0.435E+02 -.159E+02 -.331E+02 0.853E+01 -.474E-04 -.264E-03 0.157E-03
-.445E+02 0.154E+02 0.300E+03 0.288E+02 -.438E+02 -.318E+03 0.157E+02 0.286E+02 0.184E+02 0.144E-03 -.328E-03 -.332E-03
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0.106E+02 0.529E+02 -.121E+02 -.112E+02 -.541E+02 0.134E+02 0.192E+00 0.110E+01 -.117E+01 -.268E-03 -.218E-03 0.136E-03
0.104E+03 0.420E+02 -.207E+03 -.103E+03 -.572E+02 0.210E+03 -.101E+01 0.153E+02 -.329E+01 -.380E-04 -.190E-04 0.549E-04
0.418E+02 -.125E+03 0.877E+02 -.576E+02 0.126E+03 -.950E+02 0.161E+02 -.102E+01 0.711E+01 0.308E-03 -.119E-03 0.666E-04
-.522E+02 0.136E+03 0.138E+01 0.511E+02 -.137E+03 -.120E+01 0.104E+01 0.722E+00 -.358E+00 0.217E-03 -.334E-03 -.179E-03
-.767E+02 0.825E+02 -.215E+03 0.637E+02 -.878E+02 0.221E+03 0.133E+02 0.535E+01 -.548E+01 -.216E-05 -.118E-03 -.388E-03
-.775E+02 0.187E+03 0.103E+03 0.635E+02 -.189E+03 -.109E+03 0.139E+02 0.146E+01 0.621E+01 -.602E-04 0.172E-03 0.115E-03
0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.867E-05 0.433E-05 0.104E-04
0.101E+02 -.738E+02 -.428E+02 -.900E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.118E-04 -.261E-04 0.136E-04
0.463E+02 -.464E+02 0.777E+02 -.525E+02 0.498E+02 -.816E+02 0.613E+01 -.336E+01 0.394E+01 -.249E-05 -.177E-04 -.856E-05
0.276E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.925E-05 -.125E-04 -.796E-05
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0.504E+02 0.584E+02 0.412E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.172E-04 -.105E-04 -.272E-07
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 0.199E-05 0.184E-05 -.513E-05
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.387E-05 0.923E-05 0.181E-04
0.380E+01 0.677E+02 0.277E+02 -.556E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.428E-05 0.407E-05 -.667E-05
0.652E+02 -.600E+02 0.934E+02 -.697E+02 0.640E+02 -.990E+02 0.458E+01 -.399E+01 0.566E+01 0.421E-04 -.500E-04 0.184E-04
0.114E+03 0.161E+00 -.450E+02 -.121E+03 -.202E+01 0.483E+02 0.737E+01 0.185E+01 -.336E+01 -.112E-03 -.520E-04 0.780E-04
-.932E+01 -.347E+02 0.497E+02 0.103E+02 0.356E+02 -.526E+02 -.104E+01 -.885E+00 0.287E+01 -.314E-04 0.503E-05 -.322E-04
0.106E+02 -.632E+02 -.277E+02 -.107E+02 0.657E+02 0.296E+02 0.654E-01 -.245E+01 -.189E+01 -.260E-04 0.115E-04 0.250E-04
-.798E+01 0.402E+02 -.933E+01 0.945E+01 -.421E+02 0.109E+02 -.153E+01 0.200E+01 -.162E+01 0.530E-04 -.100E-03 0.225E-04
-.416E+01 0.236E+02 0.592E+02 0.434E+01 -.246E+02 -.627E+02 -.264E+00 0.676E+00 0.313E+01 0.126E-04 -.733E-04 -.679E-04
0.278E+02 0.605E+02 -.195E+01 -.298E+02 -.625E+02 0.715E+00 0.193E+01 0.205E+01 0.126E+01 0.640E-05 -.286E-04 0.255E-05
-.141E+02 0.447E+02 -.333E+02 0.165E+02 -.461E+02 0.345E+02 -.247E+01 0.146E+01 -.122E+01 -.250E-05 -.287E-04 0.110E-05
0.877E+02 -.192E+02 -.267E+02 -.946E+02 0.215E+02 0.255E+02 0.679E+01 -.227E+01 0.114E+01 -.234E-04 0.520E-05 0.135E-04
-.174E+02 -.433E+02 -.798E+02 0.209E+02 0.476E+02 0.846E+02 -.341E+01 -.424E+01 -.475E+01 0.302E-05 0.161E-04 0.228E-04
-.392E+02 -.367E+02 0.668E+02 0.443E+02 0.385E+02 -.711E+02 -.537E+01 -.203E+01 0.408E+01 0.170E-03 0.450E-04 -.127E-03
0.839E+01 -.555E+02 -.594E+02 -.758E+01 0.588E+02 0.660E+02 -.123E+01 -.324E+01 -.638E+01 0.420E-04 0.764E-04 0.163E-03
-.225E+02 -.114E+02 -.864E+02 0.219E+02 0.115E+02 0.916E+02 0.584E+00 -.973E-01 -.522E+01 0.200E-05 -.486E-06 0.989E-05
-.959E+02 0.157E+02 -.772E+01 0.101E+03 -.175E+02 0.687E+01 -.492E+01 0.185E+01 0.848E+00 -.149E-04 -.132E-04 -.843E-05
-.388E+02 -.628E+02 0.757E+02 0.417E+02 0.694E+02 -.785E+02 -.302E+01 -.672E+01 0.286E+01 -.500E-04 -.176E-03 0.182E-04
0.131E+02 -.535E+01 -.852E+02 -.133E+02 0.430E+01 0.912E+02 0.426E+00 0.119E+01 -.543E+01 0.203E-04 -.246E-05 0.497E-04
0.305E+02 0.266E+02 -.146E+00 -.336E+02 -.310E+02 -.236E+01 0.301E+01 0.412E+01 0.239E+01 0.910E-04 -.268E-04 0.512E-04
0.387E+02 -.692E+02 -.105E+02 -.410E+02 0.736E+02 0.957E+01 0.238E+01 -.456E+01 0.101E+01 0.366E-04 0.252E-04 0.398E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.173E+00 -.493E+01 0.214E+01 0.209E-05 -.257E-04 0.184E-04
0.335E+01 -.364E+02 -.737E+02 -.312E+01 0.370E+02 0.790E+02 -.227E+00 -.557E+00 -.532E+01 0.422E-05 -.145E-04 0.459E-04
0.612E+02 -.166E+02 -.244E+00 -.659E+02 0.143E+02 -.858E+00 0.474E+01 0.231E+01 0.111E+01 0.102E-04 -.993E-05 0.186E-04
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.920E+02 -.206E+01 -.627E+01 0.503E+01 -.187E-04 -.925E-04 0.556E-05
-.384E+02 -.907E+02 -.711E+02 0.388E+02 0.968E+02 0.768E+02 -.355E+00 -.607E+01 -.570E+01 -.153E-04 0.545E-04 0.101E-03
-.487E+02 0.154E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.731E+00 0.150E+00 0.297E+01 -.180E-04 -.607E-04 0.256E-04
-.733E+02 0.259E+02 -.192E+02 0.757E+02 -.267E+02 0.209E+02 -.243E+01 0.832E+00 -.170E+01 -.412E-04 -.502E-04 -.385E-04
0.358E+02 0.466E+02 0.102E+01 -.384E+02 -.479E+02 -.357E-01 0.264E+01 0.131E+01 -.978E+00 0.957E-04 -.506E-05 -.910E-05
0.510E+01 0.298E+01 0.542E+02 -.562E+01 -.125E+01 -.566E+02 0.550E+00 -.178E+01 0.245E+01 0.693E-04 -.672E-04 0.565E-04
0.325E+02 -.792E+00 -.313E+02 -.348E+02 0.286E+01 0.315E+02 0.233E+01 -.203E+01 -.235E+00 0.648E-04 -.483E-04 -.192E-04
0.164E+02 0.592E+02 -.260E+02 -.175E+02 -.621E+02 0.264E+02 0.108E+01 0.286E+01 -.422E+00 0.539E-04 0.173E-04 -.755E-04
-.303E+02 -.569E+02 -.566E+02 0.316E+02 0.634E+02 0.582E+02 -.130E+01 -.673E+01 -.169E+01 -.625E-05 -.421E-04 -.437E-04
-.770E+02 0.574E+02 -.457E+02 0.823E+02 -.612E+02 0.471E+02 -.555E+01 0.403E+01 -.150E+01 -.247E-04 0.552E-05 -.734E-04
-.717E+02 0.120E+02 0.654E+02 0.770E+02 -.104E+02 -.703E+02 -.520E+01 -.158E+01 0.481E+01 -.109E-03 0.425E-05 0.134E-03
-.362E+02 0.842E+02 -.331E+02 0.383E+02 -.898E+02 0.376E+02 -.197E+01 0.544E+01 -.439E+01 -.476E-04 0.165E-03 -.697E-04
-----------------------------------------------------------------------------------------------
0.352E+02 -.578E+02 -.319E+02 0.298E-12 -.142E-12 0.483E-12 -.353E+02 0.578E+02 0.319E+02 0.100E-02 -.480E-02 -.789E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54628 10.52655 4.96730 0.027709 -0.008129 -0.011591
8.10679 7.92346 4.23449 0.002397 -0.012897 0.012883
4.20065 9.10163 3.48644 0.001754 -0.001341 -0.005404
19.26512 12.79173 7.22053 0.249519 0.129163 0.047934
16.45250 11.66281 7.30576 -0.460735 0.206906 -0.056069
17.76063 15.53275 7.22128 -0.006948 -0.017560 -0.001443
8.16527 9.78722 4.34125 0.012777 -0.003605 -0.005436
5.14664 10.69642 3.75183 0.006290 -0.031803 0.011236
10.91044 10.76890 5.48004 -0.032753 0.102232 -0.036457
13.53870 9.45412 5.46364 0.439650 0.200812 0.095280
11.33607 8.43086 7.35378 0.038779 -0.137650 -0.085339
18.09864 11.51998 6.51845 0.425050 0.130539 -0.252834
19.18894 14.52286 6.55088 -0.038353 0.020781 -0.067684
18.98015 8.45915 6.45125 0.119610 0.073508 -0.004093
17.04325 6.42514 5.39479 -0.118003 0.197556 -0.019561
16.87644 7.35183 8.30960 0.140139 -0.051096 0.267437
8.54279 10.44669 2.87314 -0.014788 0.002491 -0.026162
9.36614 10.19435 5.40371 -0.083935 -0.023322 -0.008564
5.88198 11.21431 2.33882 -0.013365 0.022076 -0.022880
4.08678 11.91630 4.15711 -0.032987 0.028240 0.016268
17.99099 11.68075 4.86354 -0.003544 0.108632 0.249065
18.66547 10.02032 6.86766 0.090217 -0.163807 -0.000793
19.05701 14.30716 4.89195 0.011574 0.007915 0.032806
20.61428 15.35146 6.78503 0.042314 -0.000109 -0.026600
11.94665 9.51036 6.10799 -0.421012 -0.127628 0.130817
10.46519 9.18355 8.62937 -0.002527 -0.016060 0.036627
14.11489 11.08737 5.49142 0.232416 0.227402 -0.194589
17.62475 7.41941 6.72558 -0.066427 -0.109920 -0.173566
17.93901 7.72547 9.61759 0.238222 0.053640 0.080385
18.08683 5.17632 4.83164 -0.089723 0.030307 -0.018822
6.19959 9.95358 5.84411 -0.009189 -0.000466 0.007993
6.78343 11.54245 5.32960 -0.000690 0.012097 0.002750
7.77772 10.85045 2.41138 0.013592 -0.008233 0.006465
7.95217 7.46280 5.22151 -0.003911 -0.005154 0.010142
9.05819 7.54148 3.83369 -0.000585 0.004939 -0.000965
7.30355 7.58057 3.56462 -0.002094 0.006341 -0.003099
3.40514 9.22549 2.73539 0.002857 -0.000173 0.003187
3.73433 8.74657 4.41933 0.003125 0.007415 -0.005981
4.87295 8.30536 3.13212 -0.005810 0.001117 0.002261
5.32626 11.67464 1.68979 0.006878 -0.004926 0.010039
3.23471 11.67066 4.54779 0.003707 -0.008141 0.001410
11.40035 11.17000 4.13417 -0.012582 -0.011335 -0.025336
10.87609 11.94574 6.39566 0.010357 -0.002428 0.015657
14.30654 8.44616 6.27680 -0.054566 0.094355 -0.094835
13.65053 9.12684 4.03542 -0.086588 -0.291489 -0.400746
10.39700 7.44540 6.74277 -0.000916 0.005356 0.020349
12.52475 7.74323 7.93458 -0.014875 0.017654 -0.000812
9.51952 9.51333 8.46397 -0.098903 0.028357 -0.014134
10.94510 9.79085 9.28666 0.033862 0.053529 0.068872
14.90607 11.36848 4.90257 -0.253909 -0.222217 -0.207003
14.29078 11.52716 6.38962 -0.416727 0.044604 0.148510
19.13408 12.82053 8.31653 0.011236 -0.011061 -0.027433
20.28396 12.41703 7.03585 0.160508 0.044773 0.006794
18.37339 12.52606 4.53287 -0.092723 -0.128006 0.063173
16.38783 11.44532 8.36799 0.277791 0.135973 0.489862
15.86787 10.87575 6.83736 -0.167006 -0.295755 -0.114798
15.94942 12.62445 7.08818 0.163932 -0.130757 0.125568
17.73731 16.54106 6.77970 0.008549 -0.002131 0.001131
17.82160 15.64315 8.31547 0.000723 0.004618 -0.001066
16.79791 15.05021 6.99309 0.010584 0.005095 0.004471
19.29910 15.05571 4.32354 -0.003940 -0.010614 0.002388
20.62659 16.05154 7.45379 -0.000804 0.034473 0.026754
19.32917 8.36133 4.99866 -0.016897 -0.002013 0.029976
20.15892 8.05587 7.27257 -0.009392 0.005066 -0.006606
15.78457 5.79507 5.88760 0.023131 -0.012556 0.007688
16.79120 7.29117 4.20233 0.025458 -0.048975 0.061323
15.76917 8.33956 8.42039 -0.050314 0.038046 0.002037
16.36703 5.96139 8.49753 -0.007325 0.016083 -0.027265
18.13702 8.70122 9.85034 -0.061139 -0.221520 -0.064304
18.75517 7.14207 9.82321 -0.237763 0.149841 -0.077829
18.82350 5.40114 4.17193 0.100270 0.016414 -0.091194
18.37149 4.42597 5.45078 0.058771 -0.145463 0.081760
-----------------------------------------------------------------------------------
total drift: -0.044249 -0.021131 -0.015747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1554288742 eV
energy without entropy= -383.2053419409 energy(sigma->0) = -383.17206656
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.501 0.013 2.188
5 0.677 1.531 0.018 2.226
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.319 1.950
9 0.678 0.963 0.268 1.908
10 0.682 0.999 0.245 1.926
11 0.679 0.984 0.237 1.900
12 0.668 0.976 0.345 1.988
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.941 0.010 4.195
22 1.234 2.980 0.005 4.219
23 1.242 2.952 0.010 4.203
24 1.245 2.946 0.010 4.201
25 0.974 2.205 0.006 3.186
26 0.963 2.240 0.014 3.218
27 0.973 2.223 0.015 3.211
28 0.975 2.198 0.006 3.179
29 0.961 2.231 0.014 3.206
30 0.964 2.239 0.014 3.218
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 0.154
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 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.167
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 0.164 0.002 0.000 0.166
56 0.164 0.003 0.000 0.167
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.13 55.85 3.05 92.03
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 725.740
User time (sec): 655.694
System time (sec): 70.046
Elapsed time (sec): 727.733
Maximum memory used (kb): 1302848.
Average memory used (kb): N/A
Minor page faults: 374793
Major page faults: 0
Voluntary context switches: 12124