iterations/neb0_image03_iter27_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:21:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.374 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.593 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.644 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.73
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.407 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.352984750 0.550226980 0.422168430
0.365559110 0.441227790 0.568672310
0.457220930 0.534932460 0.411660390
0.589009820 0.332402130 0.309704090
0.525016390 0.374494280 0.463358890
0.512134290 0.232708890 0.268168230
0.333950610 0.517219350 0.533262940
0.408176990 0.592512530 0.417937640
0.228713330 0.500855180 0.555864510
0.173002640 0.417864230 0.679123700
0.224602770 0.352151940 0.523325780
0.584263110 0.365899220 0.426736930
0.573023730 0.243339800 0.291699540
0.650613130 0.485808100 0.460355770
0.641537550 0.594563760 0.597721280
0.611136140 0.620536260 0.408412010
0.337200200 0.577489270 0.608517380
0.280992040 0.495326700 0.525229640
0.409836370 0.636713590 0.513175220
0.408494650 0.643510090 0.330256420
0.612973700 0.316885240 0.494722860
0.606840420 0.440973780 0.431695230
0.588162190 0.204721270 0.386087350
0.602697840 0.206235860 0.211878660
0.209047290 0.422144640 0.587317530
0.225816660 0.364682490 0.409771240
0.125498140 0.466201920 0.672022800
0.635067110 0.566865000 0.487379800
0.622280380 0.601174930 0.298903610
0.694408300 0.614436470 0.634361780
0.352558720 0.509777200 0.372154260
0.327996170 0.587299370 0.400182850
0.360965320 0.609651490 0.595414070
0.362228260 0.400232570 0.520174010
0.352907980 0.423156460 0.633181020
0.401277660 0.452201460 0.576915360
0.489041570 0.562494670 0.410993930
0.455797710 0.504270340 0.350742310
0.458108850 0.500810600 0.469140410
0.435026960 0.666157090 0.523374670
0.436845110 0.652098990 0.301398660
0.222922090 0.546503310 0.633886910
0.203183590 0.527423490 0.478152580
0.160133560 0.346149020 0.687336400
0.196058610 0.442185120 0.761007240
0.270529480 0.330416850 0.548192820
0.191480860 0.298716160 0.543647020
0.252289350 0.388519350 0.381762440
0.197347160 0.375243770 0.375709750
0.125315040 0.513805670 0.695724360
0.102819240 0.460205180 0.622286530
0.569597840 0.364210630 0.263784010
0.624340370 0.337571600 0.290122270
0.611330570 0.269753490 0.477221070
0.505989510 0.407451150 0.418664090
0.523744000 0.396081770 0.530808340
0.508203060 0.325622270 0.465698380
0.502880000 0.179573910 0.263577390
0.502844270 0.256854710 0.204817550
0.491745880 0.255566790 0.320996080
0.591090360 0.156410320 0.383749500
0.589556820 0.202350970 0.153080250
0.672642460 0.457070680 0.541035380
0.682302080 0.485434620 0.383676180
0.614040400 0.656631200 0.604234980
0.625181090 0.541509950 0.659318290
0.561394730 0.619877900 0.416035200
0.628164960 0.689370310 0.426308770
0.605779540 0.562878690 0.268610450
0.653898990 0.604851160 0.274504050
0.715714550 0.577211700 0.651924810
0.711296630 0.653420240 0.607049630
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)
0.35298475 0.55022698 0.42216843
0.36555911 0.44122779 0.56867231
0.45722093 0.53493246 0.41166039
0.58900982 0.33240213 0.30970409
0.52501639 0.37449428 0.46335889
0.51213429 0.23270889 0.26816823
0.33395061 0.51721935 0.53326294
0.40817699 0.59251253 0.41793764
0.22871333 0.50085518 0.55586451
0.17300264 0.41786423 0.67912370
0.22460277 0.35215194 0.52332578
0.58426311 0.36589922 0.42673693
0.57302373 0.24333980 0.29169954
0.65061313 0.48580810 0.46035577
0.64153755 0.59456376 0.59772128
0.61113614 0.62053626 0.40841201
0.33720020 0.57748927 0.60851738
0.28099204 0.49532670 0.52522964
0.40983637 0.63671359 0.51317522
0.40849465 0.64351009 0.33025642
0.61297370 0.31688524 0.49472286
0.60684042 0.44097378 0.43169523
0.58816219 0.20472127 0.38608735
0.60269784 0.20623586 0.21187866
0.20904729 0.42214464 0.58731753
0.22581666 0.36468249 0.40977124
0.12549814 0.46620192 0.67202280
0.63506711 0.56686500 0.48737980
0.62228038 0.60117493 0.29890361
0.69440830 0.61443647 0.63436178
0.35255872 0.50977720 0.37215426
0.32799617 0.58729937 0.40018285
0.36096532 0.60965149 0.59541407
0.36222826 0.40023257 0.52017401
0.35290798 0.42315646 0.63318102
0.40127766 0.45220146 0.57691536
0.48904157 0.56249467 0.41099393
0.45579771 0.50427034 0.35074231
0.45810885 0.50081060 0.46914041
0.43502696 0.66615709 0.52337467
0.43684511 0.65209899 0.30139866
0.22292209 0.54650331 0.63388691
0.20318359 0.52742349 0.47815258
0.16013356 0.34614902 0.68733640
0.19605861 0.44218512 0.76100724
0.27052948 0.33041685 0.54819282
0.19148086 0.29871616 0.54364702
0.25228935 0.38851935 0.38176244
0.19734716 0.37524377 0.37570975
0.12531504 0.51380567 0.69572436
0.10281924 0.46020518 0.62228653
0.56959784 0.36421063 0.26378401
0.62434037 0.33757160 0.29012227
0.61133057 0.26975349 0.47722107
0.50598951 0.40745115 0.41866409
0.52374400 0.39608177 0.53080834
0.50820306 0.32562227 0.46569838
0.50288000 0.17957391 0.26357739
0.50284427 0.25685471 0.20481755
0.49174588 0.25556679 0.32099608
0.59109036 0.15641032 0.38374950
0.58955682 0.20235097 0.15308025
0.67264246 0.45707068 0.54103538
0.68230208 0.48543462 0.38367618
0.61404040 0.65663120 0.60423498
0.62518109 0.54150995 0.65931829
0.56139473 0.61987790 0.41603520
0.62816496 0.68937031 0.42630877
0.60577954 0.56287869 0.26861045
0.65389899 0.60485116 0.27450405
0.71571455 0.57721170 0.65192481
0.71129663 0.65342024 0.60704963
position of ions in cartesian coordinates (Angst):
10.58954250 11.00453960 6.33252645
10.96677330 8.82455580 8.53008465
13.71662790 10.69864920 6.17490585
17.67029460 6.64804260 4.64556135
15.75049170 7.48988560 6.95038335
15.36402870 4.65417780 4.02252345
10.01851830 10.34438700 7.99894410
12.24530970 11.85025060 6.26906460
6.86139990 10.01710360 8.33796765
5.19007920 8.35728460 10.18685550
6.73808310 7.04303880 7.84988670
17.52789330 7.31798440 6.40105395
17.19071190 4.86679600 4.37549310
19.51839390 9.71616200 6.90533655
19.24612650 11.89127520 8.96581920
18.33408420 12.41072520 6.12618015
10.11600600 11.54978540 9.12776070
8.42976120 9.90653400 7.87844460
12.29509110 12.73427180 7.69762830
12.25483950 12.87020180 4.95384630
18.38921100 6.33770480 7.42084290
18.20521260 8.81947560 6.47542845
17.64486570 4.09442540 5.79131025
18.08093520 4.12471720 3.17817990
6.27141870 8.44289280 8.80976295
6.77449980 7.29364980 6.14656860
3.76494420 9.32403840 10.08034200
19.05201330 11.33730000 7.31069700
18.66841140 12.02349860 4.48355415
20.83224900 12.28872940 9.51542670
10.57676160 10.19554400 5.58231390
9.83988510 11.74598740 6.00274275
10.82895960 12.19302980 8.93121105
10.86684780 8.00465140 7.80261015
10.58723940 8.46312920 9.49771530
12.03832980 9.04402920 8.65373040
14.67124710 11.24989340 6.16490895
13.67393130 10.08540680 5.26113465
13.74326550 10.01621200 7.03710615
13.05080880 13.32314180 7.85062005
13.10535330 13.04197980 4.52097990
6.68766270 10.93006620 9.50830365
6.09550770 10.54846980 7.17228870
4.80400680 6.92298040 10.31004600
5.88175830 8.84370240 11.41510860
8.11588440 6.60833700 8.22289230
5.74442580 5.97432320 8.15470530
7.56868050 7.77038700 5.72643660
5.92041480 7.50487540 5.63564625
3.75945120 10.27611340 10.43586540
3.08457720 9.20410360 9.33429795
17.08793520 7.28421260 3.95676015
18.73021110 6.75143200 4.35183405
18.33991710 5.39506980 7.15831605
15.17968530 8.14902300 6.27996135
15.71232000 7.92163540 7.96212510
15.24609180 6.51244540 6.98547570
15.08640000 3.59147820 3.95366085
15.08532810 5.13709420 3.07226325
14.75237640 5.11133580 4.81494120
17.73271080 3.12820640 5.75624250
17.68670460 4.04701940 2.29620375
20.17927380 9.14141360 8.11553070
20.46906240 9.70869240 5.75514270
18.42121200 13.13262400 9.06352470
18.75543270 10.83019900 9.88977435
16.84184190 12.39755800 6.24052800
18.84494880 13.78740620 6.39463155
18.17338620 11.25757380 4.02915675
19.61696970 12.09702320 4.11756075
21.47143650 11.54423400 9.77887215
21.33889890 13.06840480 9.10574445
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 4256 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618508E+04 (-0.4227583E+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 = 14650.57851830
-Hartree energ DENC = -20168.87528760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68976838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02717814
eigenvalues EBANDS = -932.70788729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.50788584 eV
energy without entropy = 1618.53506397 energy(sigma->0) = 1618.51694522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320872E+04 (-0.1243615E+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 = 14650.57851830
-Hartree energ DENC = -20168.87528760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68976838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066053
eigenvalues EBANDS = -2253.65746553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.63614627 eV
energy without entropy = 297.58548574 energy(sigma->0) = 297.61925942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6603726E+03 (-0.6572417E+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 = 14650.57851830
-Hartree energ DENC = -20168.87528760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68976838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02241958
eigenvalues EBANDS = -2914.00185396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.73648311 eV
energy without entropy = -362.75890269 energy(sigma->0) = -362.74395631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7091520E+02 (-0.7065765E+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 = 14650.57851830
-Hartree energ DENC = -20168.87528760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68976838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039258
eigenvalues EBANDS = -2984.92503164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65168780 eV
energy without entropy = -433.68208038 energy(sigma->0) = -433.66181866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1509084E+01 (-0.1506940E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2960276 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20168.87528760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68976838
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056921
eigenvalues EBANDS = -2986.43429264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16077217 eV
energy without entropy = -435.19134138 energy(sigma->0) = -435.17096190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605792E+02 (-0.1507456E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3956317 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20595.69993563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04055436
PAW double counting = 10128.20612757 -9982.72703335
entropy T*S EENTRO = 0.04329763
eigenvalues EBANDS = -2533.78608770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10285323 eV
energy without entropy = -389.14615086 energy(sigma->0) = -389.11728577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3504868E+01 (-0.1240045E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1020346 magnetization
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10431E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20735.64644852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24361052
PAW double counting = 15031.15248379 -14886.38995983
entropy T*S EENTRO = 0.04473342
eigenvalues EBANDS = -2397.82262858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59798531 eV
energy without entropy = -385.64271873 energy(sigma->0) = -385.61289645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1438102E+01 (-0.2725871E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1983570 magnetization
Broyden mixing:
rms(total) = 0.43411E+00 rms(broyden)= 0.43403E+00
rms(prec ) = 0.45281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.2445 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20806.20380159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23972144
PAW double counting = 17257.61442926 -17113.06088411
entropy T*S EENTRO = 0.02764661
eigenvalues EBANDS = -2329.59721847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15988296 eV
energy without entropy = -384.18752957 energy(sigma->0) = -384.16909850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5547752E+00 (-0.9295934E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1705528 magnetization
Broyden mixing:
rms(total) = 0.11168E+00 rms(broyden)= 0.11152E+00
rms(prec ) = 0.13167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
2.2984 1.1334 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20885.34512974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35267743
PAW double counting = 18906.90707967 -18762.64933990
entropy T*S EENTRO = 0.02152572
eigenvalues EBANDS = -2253.71214488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60510780 eV
energy without entropy = -383.62663352 energy(sigma->0) = -383.61228304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7369209E-01 (-0.2084236E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1589932 magnetization
Broyden mixing:
rms(total) = 0.86772E-01 rms(broyden)= 0.86566E-01
rms(prec ) = 0.10251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
2.2567 1.3305 1.0159 1.0159 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20904.93831314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95972102
PAW double counting = 19018.41303583 -18874.12698305
entropy T*S EENTRO = 0.04235581
eigenvalues EBANDS = -2234.70145608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53141572 eV
energy without entropy = -383.57377153 energy(sigma->0) = -383.54553432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2161701E-01 (-0.7836596E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1554591 magnetization
Broyden mixing:
rms(total) = 0.69902E-01 rms(broyden)= 0.69694E-01
rms(prec ) = 0.86287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.9717 1.9717 1.1370 1.1370 0.8915 0.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20915.82736843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17230385
PAW double counting = 19009.79913270 -18865.46769878
entropy T*S EENTRO = 0.04214028
eigenvalues EBANDS = -2224.04853224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50979871 eV
energy without entropy = -383.55193899 energy(sigma->0) = -383.52384547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1431319E-01 (-0.2345852E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1562905 magnetization
Broyden mixing:
rms(total) = 0.47932E-01 rms(broyden)= 0.47741E-01
rms(prec ) = 0.59869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.1885 2.1885 1.2034 1.2034 1.0622 0.6859 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20931.87940140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45930603
PAW double counting = 18989.88796637 -18845.49116410
entropy T*S EENTRO = 0.03779172
eigenvalues EBANDS = -2208.33020804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49548552 eV
energy without entropy = -383.53327724 energy(sigma->0) = -383.50808276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7800869E-02 (-0.3234900E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1544956 magnetization
Broyden mixing:
rms(total) = 0.45801E-01 rms(broyden)= 0.45734E-01
rms(prec ) = 0.54948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.5499 2.5499 1.0776 1.0776 0.9479 0.9479 0.5317 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20945.87616574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73905658
PAW double counting = 18996.25464887 -18851.82892442
entropy T*S EENTRO = 0.03791196
eigenvalues EBANDS = -2194.63443580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48768465 eV
energy without entropy = -383.52559661 energy(sigma->0) = -383.50032197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.7291625E-03 (-0.5678110E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1520067 magnetization
Broyden mixing:
rms(total) = 0.43020E-01 rms(broyden)= 0.42860E-01
rms(prec ) = 0.50182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
2.7844 2.7844 1.1399 1.1399 1.0828 1.0828 0.8894 0.3833 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20955.48484576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88254415
PAW double counting = 18972.72624428 -18828.27792309
entropy T*S EENTRO = 0.03622610
eigenvalues EBANDS = -2185.18942506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48695549 eV
energy without entropy = -383.52318159 energy(sigma->0) = -383.49903086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3211226E-02 (-0.2499964E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1492441 magnetization
Broyden mixing:
rms(total) = 0.25117E-01 rms(broyden)= 0.25053E-01
rms(prec ) = 0.31044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
3.0781 2.5829 1.1245 1.1245 1.0308 1.0308 0.9128 0.9128 0.3822 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20965.59846972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01350789
PAW double counting = 18950.47257996 -18806.00828011
entropy T*S EENTRO = 0.03989450
eigenvalues EBANDS = -2175.22962313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49016672 eV
energy without entropy = -383.53006122 energy(sigma->0) = -383.50346489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3900472E-02 (-0.3696881E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1496821 magnetization
Broyden mixing:
rms(total) = 0.24326E-01 rms(broyden)= 0.24320E-01
rms(prec ) = 0.30121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
3.0855 2.5491 1.0245 1.0245 1.1009 1.1009 0.9404 0.9404 0.8610 0.3785
0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20969.00335961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04931716
PAW double counting = 18947.34067181 -18802.87502297
entropy T*S EENTRO = 0.04115694
eigenvalues EBANDS = -2171.86705443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49406719 eV
energy without entropy = -383.53522413 energy(sigma->0) = -383.50778617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3283884E-02 (-0.2657515E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1503244 magnetization
Broyden mixing:
rms(total) = 0.13617E-01 rms(broyden)= 0.13598E-01
rms(prec ) = 0.18872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
3.3451 2.5411 1.3649 1.3649 0.9663 0.9663 1.0970 1.0970 0.8730 0.8730
0.3795 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20970.95730148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06108875
PAW double counting = 18950.82559861 -18806.35999601
entropy T*S EENTRO = 0.04026529
eigenvalues EBANDS = -2169.92723013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49735107 eV
energy without entropy = -383.53761637 energy(sigma->0) = -383.51077284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1050963E-01 (-0.1636877E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1495458 magnetization
Broyden mixing:
rms(total) = 0.20303E-01 rms(broyden)= 0.20173E-01
rms(prec ) = 0.23386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
3.9004 2.5121 1.4323 1.4323 1.0756 1.0756 1.1670 1.1670 1.0091 0.8334
0.8334 0.3789 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20976.43892549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09901879
PAW double counting = 18946.06832386 -18801.59829079
entropy T*S EENTRO = 0.03882788
eigenvalues EBANDS = -2164.49703885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50786070 eV
energy without entropy = -383.54668858 energy(sigma->0) = -383.52080333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8269498E-02 (-0.2660454E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1491114 magnetization
Broyden mixing:
rms(total) = 0.93216E-02 rms(broyden)= 0.92541E-02
rms(prec ) = 0.11042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
4.9319 2.5058 2.2089 0.9889 0.9889 1.3373 1.0143 1.0143 1.0997 1.0997
0.8596 0.8596 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20981.30702611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13340294
PAW double counting = 18939.74087083 -18795.26883656
entropy T*S EENTRO = 0.03979859
eigenvalues EBANDS = -2159.67456378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51613020 eV
energy without entropy = -383.55592879 energy(sigma->0) = -383.52939639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8063551E-02 (-0.1723353E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1487420 magnetization
Broyden mixing:
rms(total) = 0.27860E-01 rms(broyden)= 0.27778E-01
rms(prec ) = 0.31524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
5.0746 2.4202 2.4202 1.3186 1.3186 0.9994 0.9994 1.1150 1.0236 1.0236
0.9312 0.9312 0.3784 0.3784 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20984.35615648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14526942
PAW double counting = 18938.93336251 -18794.46112828
entropy T*S EENTRO = 0.03849086
eigenvalues EBANDS = -2156.64425568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52419375 eV
energy without entropy = -383.56268461 energy(sigma->0) = -383.53702404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2700592E-02 (-0.5927487E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492401 magnetization
Broyden mixing:
rms(total) = 0.37031E-02 rms(broyden)= 0.33021E-02
rms(prec ) = 0.42480E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
5.6341 2.5403 2.5403 1.4637 1.4637 1.1266 1.1266 1.0793 1.0793 0.9639
0.9639 0.8896 0.8896 0.3785 0.3785 0.5491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20985.30784259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14550290
PAW double counting = 18937.50343827 -18793.03133999
entropy T*S EENTRO = 0.03946096
eigenvalues EBANDS = -2155.69633779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52689434 eV
energy without entropy = -383.56635530 energy(sigma->0) = -383.54004799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5468644E-02 (-0.4484361E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491435 magnetization
Broyden mixing:
rms(total) = 0.65407E-02 rms(broyden)= 0.64855E-02
rms(prec ) = 0.74737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
6.2427 2.7735 2.4521 1.5822 1.5822 1.2446 1.2446 1.0280 1.0280 1.1362
0.9016 0.9016 0.8483 0.8483 0.3785 0.3785 0.5850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20986.41829406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14472774
PAW double counting = 18939.16395948 -18794.69182978
entropy T*S EENTRO = 0.03993283
eigenvalues EBANDS = -2154.59108309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53236298 eV
energy without entropy = -383.57229581 energy(sigma->0) = -383.54567393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2758753E-02 (-0.1163370E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490918 magnetization
Broyden mixing:
rms(total) = 0.35258E-02 rms(broyden)= 0.35249E-02
rms(prec ) = 0.41058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
7.1446 3.2239 2.3669 1.8685 1.8685 1.2117 1.2117 1.3038 0.9525 0.9525
1.0232 1.0232 0.8972 0.8972 0.8407 0.3785 0.3785 0.5655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20986.86008332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13999610
PAW double counting = 18940.84883964 -18796.37587182
entropy T*S EENTRO = 0.03974188
eigenvalues EBANDS = -2154.14796811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53512174 eV
energy without entropy = -383.57486362 energy(sigma->0) = -383.54836903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2459136E-02 (-0.1254941E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490675 magnetization
Broyden mixing:
rms(total) = 0.10954E-02 rms(broyden)= 0.10764E-02
rms(prec ) = 0.13755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
7.5979 3.6966 2.2294 2.2294 1.3706 1.3706 1.3301 1.3301 1.0125 1.0125
1.0927 1.0927 0.8657 0.8657 0.8861 0.8861 0.3785 0.3785 0.5688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.21205702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13535276
PAW double counting = 18942.37863835 -18797.90545061
entropy T*S EENTRO = 0.03959526
eigenvalues EBANDS = -2153.79388351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53758087 eV
energy without entropy = -383.57717613 energy(sigma->0) = -383.55077929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1132698E-02 (-0.4624677E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490002 magnetization
Broyden mixing:
rms(total) = 0.23054E-02 rms(broyden)= 0.23039E-02
rms(prec ) = 0.26501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
7.9325 4.0810 2.3614 2.3614 1.6857 1.6857 1.1561 1.1561 1.2349 1.2349
0.9539 0.9539 0.9012 0.9012 0.9582 0.9582 0.8233 0.3785 0.3785 0.5659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.29217013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13324381
PAW double counting = 18943.02658793 -18798.55362643
entropy T*S EENTRO = 0.03969496
eigenvalues EBANDS = -2153.71266763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53871357 eV
energy without entropy = -383.57840853 energy(sigma->0) = -383.55194522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6991483E-03 (-0.2864153E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489502 magnetization
Broyden mixing:
rms(total) = 0.59229E-03 rms(broyden)= 0.56098E-03
rms(prec ) = 0.67412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
8.2847 4.7519 2.5379 2.5379 1.6509 1.6509 1.1801 1.1801 1.3521 1.2704
1.2704 0.9921 0.9921 0.8803 0.8803 0.9046 0.9046 0.8749 0.3785 0.3785
0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.31874847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13135861
PAW double counting = 18943.26521492 -18798.79210640
entropy T*S EENTRO = 0.03954104
eigenvalues EBANDS = -2153.68489632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53941272 eV
energy without entropy = -383.57895376 energy(sigma->0) = -383.55259307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3674804E-03 (-0.2263137E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489488 magnetization
Broyden mixing:
rms(total) = 0.41235E-03 rms(broyden)= 0.41066E-03
rms(prec ) = 0.47396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6777
8.3983 4.8885 2.5954 2.5954 1.8334 1.8334 1.1625 1.1625 1.3136 1.3136
0.9546 0.9546 1.1312 0.9110 0.9110 0.9959 0.9959 0.3785 0.3785 0.8651
0.7706 0.5652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.32438762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13098092
PAW double counting = 18943.27966452 -18798.80648631
entropy T*S EENTRO = 0.03956270
eigenvalues EBANDS = -2153.67933832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53978020 eV
energy without entropy = -383.57934290 energy(sigma->0) = -383.55296777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1007949E-03 (-0.2874435E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489649 magnetization
Broyden mixing:
rms(total) = 0.58244E-03 rms(broyden)= 0.57981E-03
rms(prec ) = 0.65626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
8.6311 5.3076 2.8459 2.6320 1.5382 1.5382 1.6504 1.6504 1.1369 1.1369
0.9805 0.9805 1.1478 1.1478 1.1335 0.8823 0.8823 0.9031 0.9031 0.8261
0.3785 0.3785 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.32883344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13094889
PAW double counting = 18942.84281608 -18798.36962003
entropy T*S EENTRO = 0.03961060
eigenvalues EBANDS = -2153.67502700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53988099 eV
energy without entropy = -383.57949159 energy(sigma->0) = -383.55308453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8640778E-04 (-0.2894120E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489617 magnetization
Broyden mixing:
rms(total) = 0.22593E-03 rms(broyden)= 0.22204E-03
rms(prec ) = 0.25854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
8.7175 5.5500 3.0773 2.5128 1.6674 1.6674 1.7278 1.7278 1.1802 1.1802
1.2988 0.9920 0.9920 0.8992 0.8992 0.9633 0.9633 0.9717 0.9717 0.8967
0.8967 0.3785 0.3785 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.33051231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13078225
PAW double counting = 18942.53611507 -18798.06297683
entropy T*S EENTRO = 0.03956709
eigenvalues EBANDS = -2153.67316658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53996740 eV
energy without entropy = -383.57953450 energy(sigma->0) = -383.55315643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3946314E-04 (-0.2079814E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489403 magnetization
Broyden mixing:
rms(total) = 0.13876E-03 rms(broyden)= 0.13865E-03
rms(prec ) = 0.15732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
8.7492 5.7010 3.2037 2.5429 1.8939 1.8939 1.6650 1.6650 1.1629 1.1629
1.1688 1.1688 1.0023 1.0023 0.3785 0.3785 0.9240 0.9240 0.8766 0.8766
0.9732 0.8705 0.8705 0.7966 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.33488653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13096763
PAW double counting = 18942.52349664 -18798.05043115
entropy T*S EENTRO = 0.03957382
eigenvalues EBANDS = -2153.66895117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54000687 eV
energy without entropy = -383.57958068 energy(sigma->0) = -383.55319814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2040979E-04 (-0.6596471E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489389 magnetization
Broyden mixing:
rms(total) = 0.11334E-03 rms(broyden)= 0.11319E-03
rms(prec ) = 0.12649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6921
8.7769 5.8423 3.3257 2.4829 2.2249 1.6278 1.6278 1.2221 1.2221 1.2087
1.2087 1.3628 0.3785 0.3785 0.9959 0.9959 1.1082 1.1082 0.8928 0.8928
1.0518 0.9126 0.9126 0.8346 0.8346 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.33452783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13093046
PAW double counting = 18942.51407942 -18798.04100124
entropy T*S EENTRO = 0.03957796
eigenvalues EBANDS = -2153.66930995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54002728 eV
energy without entropy = -383.57960524 energy(sigma->0) = -383.55321993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1271059E-04 (-0.5971154E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489520 magnetization
Broyden mixing:
rms(total) = 0.91830E-04 rms(broyden)= 0.91778E-04
rms(prec ) = 0.10188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
8.8055 5.9496 3.3728 2.3421 2.3421 1.6180 1.6180 1.7570 1.7570 1.1686
1.1686 0.9515 0.9515 0.9664 0.9664 1.0878 1.0878 0.8883 0.8883 1.0061
1.0061 0.9052 0.9052 0.8311 0.3785 0.3785 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.33405820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13091414
PAW double counting = 18942.56199391 -18798.08890141
entropy T*S EENTRO = 0.03957775
eigenvalues EBANDS = -2153.66979008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54003999 eV
energy without entropy = -383.57961774 energy(sigma->0) = -383.55323257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9491951E-05 (-0.2529632E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.57851830
-Hartree energ DENC = -20987.33472036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13096173
PAW double counting = 18942.65182068 -18798.17875126
entropy T*S EENTRO = 0.03957205
eigenvalues EBANDS = -2153.66915621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54004948 eV
energy without entropy = -383.57962153 energy(sigma->0) = -383.55324016
--------------------------------------------------------------------------------------------------------
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 -57.6060 2 -57.5299 3 -57.9161 4 -57.7052 5 -57.6252
6 -58.0323 7 -93.1770 8 -93.4742 9 -93.2765 10 -92.9940
11 -92.9513 12 -93.2440 13 -93.6015 14 -93.2911 15 -93.0250
16 -93.1626 17 -79.4802 18 -79.9126 19 -80.4099 20 -80.1657
21 -79.5618 22 -79.9248 23 -80.5148 24 -80.2992 25 -72.1594
26 -72.3452 27 -72.4849 28 -72.1488 29 -72.6436 30 -72.3771
31 -41.7098 32 -41.6296 33 -43.5345 34 -41.3407 35 -41.2881
36 -41.3711 37 -41.7098 38 -41.7448 39 -41.6854 40 -44.7604
41 -44.5913 42 -40.0350 43 -39.9321 44 -39.9992 45 -39.9912
46 -39.9062 47 -39.9859 48 -43.0598 49 -43.0741 50 -43.1824
51 -43.1978 52 -41.8307 53 -41.7338 54 -43.6358 55 -41.4602
56 -41.4025 57 -41.4730 58 -41.8187 59 -41.8697 60 -41.8020
61 -44.8250 62 -44.7338 63 -40.0581 64 -40.0167 65 -40.0932
66 -40.0575 67 -40.1277 68 -40.1431 69 -43.3280 70 -43.3062
71 -43.1176 72 -43.1301
E-fermi : -5.3342 XC(G=0): -1.0410 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0767 2.00000
2 -24.9233 2.00000
3 -24.5153 2.00000
4 -24.4192 2.00000
5 -24.2620 2.00000
6 -24.2086 2.00000
7 -23.7336 2.00000
8 -23.6854 2.00000
9 -20.8199 2.00000
10 -20.6716 2.00000
11 -20.5437 2.00000
12 -20.4875 2.00000
13 -19.7981 2.00000
14 -19.7201 2.00000
15 -17.3301 2.00000
16 -17.2241 2.00000
17 -16.8390 2.00000
18 -16.7373 2.00000
19 -16.4375 2.00000
20 -16.3494 2.00000
21 -13.7469 2.00000
22 -13.7329 2.00000
23 -13.4664 2.00000
24 -13.3334 2.00000
25 -13.0139 2.00000
26 -12.9624 2.00000
27 -12.5500 2.00000
28 -12.4177 2.00000
29 -12.4096 2.00000
30 -12.3282 2.00000
31 -11.8244 2.00000
32 -11.7536 2.00000
33 -11.7180 2.00000
34 -11.6001 2.00000
35 -11.5254 2.00000
36 -11.4715 2.00000
37 -10.7243 2.00000
38 -10.6289 2.00000
39 -10.3195 2.00000
40 -10.2299 2.00000
41 -10.0431 2.00000
42 -9.9877 2.00000
43 -9.8866 2.00000
44 -9.8102 2.00000
45 -9.8013 2.00000
46 -9.7810 2.00000
47 -9.7096 2.00000
48 -9.6339 2.00000
49 -9.5542 2.00000
50 -9.4988 2.00000
51 -9.3759 2.00000
52 -9.3372 2.00000
53 -9.2774 2.00000
54 -9.1786 2.00000
55 -9.1689 2.00000
56 -9.1075 2.00000
57 -8.8438 2.00000
58 -8.8078 2.00000
59 -8.7565 2.00000
60 -8.7072 2.00000
61 -8.6335 2.00000
62 -8.4833 2.00000
63 -8.3206 2.00000
64 -8.2558 2.00000
65 -8.2248 2.00000
66 -8.1447 2.00000
67 -8.0331 2.00000
68 -8.0239 2.00000
69 -7.8606 2.00000
70 -7.7914 2.00000
71 -7.7389 2.00000
72 -7.5564 2.00000
73 -7.4854 2.00000
74 -7.3979 2.00000
75 -7.3232 2.00000
76 -7.2448 2.00000
77 -7.2104 2.00000
78 -7.1286 2.00000
79 -7.0863 2.00000
80 -7.0126 2.00000
81 -6.8822 2.00000
82 -6.8441 2.00000
83 -6.7261 2.00000
84 -6.6657 2.00000
85 -6.2620 2.00000
86 -6.2474 2.00000
87 -6.0465 2.00001
88 -6.0312 2.00001
89 -5.8152 2.00351
90 -5.5600 2.06772
91 -5.5184 2.02969
92 -5.4685 1.89907
93 -0.9412 -0.00000
94 -0.7327 -0.00000
95 -0.5467 -0.00000
96 -0.4631 -0.00000
97 -0.2885 -0.00000
98 -0.2741 -0.00000
99 -0.1163 -0.00000
100 -0.0495 -0.00000
101 0.0339 0.00000
102 0.1944 0.00000
103 0.2164 0.00000
104 0.2417 0.00000
105 0.2933 0.00000
106 0.3488 0.00000
107 0.4052 0.00000
108 0.4297 0.00000
109 0.4706 0.00000
110 0.4809 0.00000
111 0.5288 0.00000
112 0.5792 0.00000
113 0.6065 0.00000
114 0.6627 0.00000
115 0.7095 0.00000
116 0.7149 0.00000
117 0.7434 0.00000
118 0.7720 0.00000
119 0.8144 0.00000
120 0.8338 0.00000
121 0.8468 0.00000
122 0.8804 0.00000
123 0.9161 0.00000
124 0.9228 0.00000
125 0.9953 0.00000
126 1.0146 0.00000
127 1.0606 0.00000
128 1.0683 0.00000
129 1.0904 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.017 -0.192 -0.116 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.154 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3040.84234 5493.42439 6116.29939 997.95682 1052.59574 -875.67871
Hartree 5122.50989 7517.63238 8347.18460 769.41479 889.24562 -834.17141
E(xc) -724.04887 -723.58588 -724.06606 0.71166 0.40421 0.00932
Local -10144.32524-14973.45923-16467.78587 -1725.09836 -1928.84955 1722.23598
n-local -63.48404 -63.59237 -66.44875 0.24388 0.53859 1.10640
augment 10.07943 9.31525 11.91835 -2.11984 -0.59429 -0.49339
Kinetic 2734.25821 2716.53877 2758.74140 -41.20501 -13.21059 -12.97789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4055280 -10.9639359 -11.3941914 -0.0960617 0.1297420 0.0303014
in kB -2.0304087 -1.9517966 -2.0283906 -0.0171009 0.0230966 0.0053942
external PRESSURE = -2.0035320 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.160E+02 0.116E+03 -.855E+02 0.158E+02 -.113E+03 -.135E+01 0.177E+00 -.336E+01 0.333E-03 0.831E-04 -.856E-04
-.275E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.763E+02 0.175E+01 -.245E+01 0.779E+00 0.393E-03 0.190E-04 0.212E-03
-.492E+02 0.116E+02 0.429E+02 0.470E+02 -.982E+01 -.425E+02 0.227E+01 -.179E+01 -.392E+00 0.291E-03 0.590E-04 -.221E-04
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0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.302E+01 0.132E+00 0.833E+00 0.136E-03 0.145E-03 0.124E-03
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.708E+02 -.293E+01 -.218E+00 -.834E+00 0.117E-03 0.102E-03 0.552E-04
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0.286E+01 -.245E+02 0.582E+02 -.230E+01 0.212E+02 -.591E+02 -.564E+00 0.336E+01 0.843E+00 0.373E-03 0.208E-04 -.635E-04
0.174E+03 -.127E+03 -.126E+02 -.176E+03 0.129E+03 0.132E+02 0.224E+01 -.204E+01 -.571E+00 -.427E-05 0.270E-03 0.869E-04
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0.378E+01 0.360E+02 0.683E+01 -.604E+01 -.383E+02 -.707E+01 0.225E+01 0.231E+01 0.247E+00 0.216E-04 0.136E-03 0.874E-04
0.142E+02 0.503E+02 0.764E+02 -.167E+02 -.484E+02 -.774E+02 0.249E+01 -.199E+01 0.929E+00 0.472E-04 0.566E-04 0.650E-04
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-.961E+01 -.175E+03 0.177E+02 0.881E+01 0.176E+03 -.186E+02 0.793E+00 -.157E+01 0.100E+01 0.132E-03 -.168E-03 0.990E-04
0.108E+03 -.186E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.151E+01 -.286E+02 0.444E-03 0.606E-04 0.311E-03
0.143E+03 -.416E+01 0.484E+02 -.142E+03 -.571E+01 -.594E+02 -.108E+01 0.988E+01 0.111E+02 0.519E-03 0.357E-03 0.875E-04
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0.765E+02 -.232E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.119E+02 0.701E+01 0.314E-03 -.133E-03 -.914E-05
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0.128E+03 0.630E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.266E+00 0.153E+01 -.623E+00 0.283E-03 0.697E-04 0.240E-03
0.102E+03 0.131E+03 0.161E+03 -.997E+02 -.146E+03 -.159E+03 -.234E+01 0.151E+02 -.269E+01 0.286E-04 0.701E-04 -.355E-03
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.794E+02 -.332E+00 0.960E+01 -.932E+01 -.290E-03 0.245E-03 -.703E-04
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-.819E+02 -.126E+03 0.178E+03 0.743E+02 0.139E+03 -.177E+03 0.770E+01 -.132E+02 -.419E+00 -.529E-04 -.154E-04 0.343E-03
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0.194E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.115E+00 0.384E+01 0.360E+01 0.824E-04 0.806E-06 -.515E-04
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.544E-04 0.359E-04 -.284E-04
-.394E+02 -.849E+02 -.285E+02 0.452E+02 0.903E+02 0.271E+02 -.580E+01 -.539E+01 0.144E+01 0.496E-04 -.126E-04 0.384E-04
0.209E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.351E+01 0.995E-04 -.450E-05 0.238E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.184E+01 0.179E+01 -.474E+01 0.935E-04 -.372E-05 0.899E-04
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-.299E+00 0.333E+02 0.646E+02 0.121E+00 -.363E+02 -.690E+02 0.177E+00 0.300E+01 0.443E+01 0.641E-04 0.479E-04 0.259E-04
-.983E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.182E+00 0.337E+01 -.423E+01 0.741E-04 0.532E-04 -.253E-04
-.733E+02 -.913E+02 -.357E+02 0.797E+02 0.964E+02 0.372E+02 -.636E+01 -.511E+01 -.150E+01 0.694E-04 -.181E-04 0.105E-04
-.733E+02 -.475E+02 0.712E+02 0.805E+02 0.491E+02 -.751E+02 -.714E+01 -.161E+01 0.388E+01 0.647E-05 -.514E-04 0.368E-04
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.313E+00 -.192E+01 -.241E+01 0.483E-04 0.750E-04 0.471E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.241E+01 -.176E-04 0.728E-04 -.425E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.287E+00 0.108E-04 -.570E-04 0.351E-04
0.208E+01 -.337E+01 -.554E+02 -.638E+00 0.437E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.100E-03 0.138E-04 0.950E-04
-.185E+02 0.493E+02 -.138E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.910E+00 -.778E+00 0.113E-03 -.481E-04 0.711E-04
0.394E+02 0.564E+02 -.505E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 -.212E-04 -.751E-04 0.197E-04
-.354E+02 -.108E+02 0.613E+02 0.410E+02 0.141E+02 -.643E+02 -.566E+01 -.328E+01 0.300E+01 0.152E-03 0.812E-04 -.130E-03
0.832E+02 0.125E+01 0.624E+02 -.892E+02 0.142E+00 -.661E+02 0.602E+01 -.139E+01 0.365E+01 -.140E-03 0.388E-04 -.137E-03
0.333E+02 -.777E+02 -.370E+02 -.334E+02 0.845E+02 0.396E+02 0.683E-01 -.674E+01 -.262E+01 -.434E-04 0.171E-03 0.400E-04
0.833E+02 0.414E+01 0.468E+02 -.882E+02 -.503E+01 -.520E+02 0.487E+01 0.894E+00 0.523E+01 -.160E-03 0.249E-04 -.124E-03
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.381E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 0.342E-05 0.540E-04 0.803E-05
-.824E+02 -.492E+01 0.437E+02 0.874E+02 0.543E+01 -.451E+02 -.506E+01 -.517E+00 0.143E+01 -.492E-05 0.426E-04 0.264E-04
-.309E+02 0.101E+03 -.195E+02 0.306E+02 -.109E+03 0.175E+02 0.279E+00 0.781E+01 0.200E+01 -.211E-05 -.194E-04 0.253E-04
0.412E+02 -.194E+02 0.295E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 0.315E-04 0.511E-04 0.517E-05
0.149E+02 -.950E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.202E+00 -.211E+01 -.495E+01 0.346E-04 0.410E-04 0.583E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 0.265E-04 0.107E-04 0.413E-04
0.374E+02 0.753E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.141E+01 0.519E+01 0.335E+00 0.449E-04 0.510E-04 0.192E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.323E-04 0.284E-04 0.190E-04
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.223E+00 0.283E+02 0.304E+01 -.222E+01 -.386E+01 0.502E-04 0.173E-04 -.107E-05
-.220E+02 0.126E+03 -.137E+02 0.228E+02 -.134E+03 0.136E+02 -.838E+00 0.825E+01 0.101E+00 0.620E-05 0.224E-04 0.453E-04
0.161E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.119E+03 0.316E+01 0.789E+00 0.764E+01 0.173E-04 0.239E-04 0.380E-04
-.562E+02 0.216E+02 -.397E+02 0.576E+02 -.228E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.217E-04 0.105E-03 0.140E-04
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.184E-01 0.237E+01 -.447E-04 0.672E-04 0.684E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.255E+01 -.266E+00 0.111E-03 -.974E-04 -.196E-04
0.193E+01 0.145E+02 -.517E+02 -.297E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.194E+01 0.825E-04 0.765E-04 -.653E-04
0.254E+02 -.327E+02 0.128E+01 -.284E+02 0.327E+02 -.104E+01 0.299E+01 0.105E-01 -.240E+00 0.747E-04 -.248E-04 0.232E-04
-.229E+02 -.640E+02 0.723E+00 0.239E+02 0.669E+02 -.191E+00 -.103E+01 -.285E+01 -.537E+00 0.799E-05 -.102E-03 0.429E-04
0.200E+02 0.332E+02 0.658E+02 -.235E+02 -.385E+02 -.690E+02 0.353E+01 0.531E+01 0.325E+01 0.528E-04 0.104E-03 0.109E-03
-.887E+02 -.245E+02 0.533E+02 0.953E+02 0.251E+02 -.559E+02 -.663E+01 -.600E+00 0.262E+01 -.147E-03 -.214E-04 0.120E-03
-.780E+02 0.421E+02 -.377E+02 0.826E+02 -.474E+02 0.397E+02 -.451E+01 0.527E+01 -.198E+01 -.315E-03 0.272E-03 -.131E-03
-.670E+02 -.727E+02 0.139E+02 0.706E+02 0.783E+02 -.167E+02 -.357E+01 -.559E+01 0.281E+01 -.265E-03 -.337E-03 0.135E-03
-----------------------------------------------------------------------------------------------
-.430E+02 0.222E+02 0.929E+02 0.426E-13 0.128E-12 0.586E-12 0.430E+02 -.222E+02 -.929E+02 0.566E-02 0.368E-02 0.383E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58954 11.00454 6.33253 0.009446 0.002097 0.000128
10.96677 8.82456 8.53008 0.006165 0.000185 -0.000030
13.71663 10.69865 6.17491 0.008998 0.001457 -0.001523
17.67029 6.64804 4.64556 0.005620 0.005565 -0.004183
15.75049 7.48989 6.95038 0.008269 -0.000600 -0.004972
15.36403 4.65418 4.02252 0.002803 0.003360 0.001335
10.01852 10.34439 7.99894 -0.038179 -0.012549 -0.002384
12.24531 11.85025 6.26906 -0.011035 0.003109 0.004601
6.86140 10.01710 8.33797 -0.050634 0.000758 0.010831
5.19008 8.35728 10.18686 0.002092 0.003658 -0.004358
6.73808 7.04304 7.84989 -0.002807 0.007290 -0.001212
17.52789 7.31798 6.40105 -0.007181 -0.036006 0.008749
17.19071 4.86680 4.37549 -0.005787 -0.003982 0.006534
19.51839 9.71616 6.90534 -0.012289 -0.025533 0.012593
19.24613 11.89128 8.96582 0.082781 0.020018 0.058643
18.33408 12.41073 6.12618 -0.014023 0.008705 0.085743
10.11601 11.54979 9.12776 0.006403 0.004049 0.001473
8.42976 9.90653 7.87844 0.080136 0.007627 -0.010176
12.29509 12.73427 7.69763 -0.000841 0.002598 0.001480
12.25484 12.87020 4.95385 -0.003727 0.008468 0.006386
18.38921 6.33770 7.42084 0.001359 -0.000483 -0.009946
18.20521 8.81948 6.47543 0.029952 0.037215 0.006181
17.64487 4.09443 5.79131 -0.001433 -0.002224 -0.005245
18.08094 4.12472 3.17818 0.000638 -0.004211 -0.000582
6.27142 8.44289 8.80976 0.004667 0.003904 -0.003507
6.77450 7.29365 6.14657 -0.003185 -0.000010 0.001410
3.76494 9.32404 10.08034 0.000868 0.000642 0.002394
19.05201 11.33730 7.31070 -0.012243 0.000007 -0.045484
18.66841 12.02350 4.48355 0.050738 -0.077766 -0.128379
20.83225 12.28873 9.51543 -0.157442 -0.018746 -0.006318
10.57676 10.19554 5.58231 0.003387 0.000059 0.001965
9.83989 11.74599 6.00274 -0.005969 -0.000271 -0.000911
10.82896 12.19303 8.93121 -0.000898 -0.000415 0.001698
10.86685 8.00465 7.80261 -0.001821 -0.001605 0.000369
10.58724 8.46313 9.49772 -0.000795 -0.000203 0.002883
12.03833 9.04403 8.65373 -0.002515 -0.002302 0.000382
14.67125 11.24989 6.16491 -0.007466 0.000539 -0.000109
13.67393 10.08541 5.26113 -0.000532 0.005880 0.001841
13.74327 10.01621 7.03711 -0.005830 0.007949 -0.002665
13.05081 13.32314 7.85062 -0.001600 0.004897 0.001667
13.10535 13.04198 4.52098 0.000045 0.004596 -0.003444
6.68766 10.93007 9.50830 0.002261 -0.000056 -0.002373
6.09551 10.54847 7.17229 0.002698 0.000453 0.002213
4.80401 6.92298 10.31005 0.000104 0.001609 0.001420
5.88176 8.84370 11.41511 0.003563 0.004587 0.002958
8.11588 6.60834 8.22289 -0.001473 -0.000529 -0.003923
5.74443 5.97432 8.15471 -0.000120 0.002434 -0.002314
7.56868 7.77039 5.72644 0.000079 0.002894 -0.002406
5.92041 7.50488 5.63565 -0.000202 0.005648 -0.001326
3.75945 10.27611 10.43587 0.003210 0.006418 -0.000207
3.08458 9.20410 9.33430 -0.002035 0.000976 -0.000921
17.08794 7.28421 3.95676 0.001943 -0.001077 0.002622
18.73021 6.75143 4.35183 -0.002962 -0.002611 -0.000077
18.33992 5.39507 7.15832 0.003462 0.000561 0.001956
15.17969 8.14902 6.27996 0.001527 -0.008159 -0.001188
15.71232 7.92164 7.96213 -0.001161 -0.005304 0.000853
15.24609 6.51245 6.98548 0.001201 -0.010115 0.001150
15.08640 3.59148 3.95366 0.000130 -0.005379 0.000483
15.08533 5.13709 3.07226 -0.007231 -0.002962 0.001406
14.75238 5.11134 4.81494 -0.000629 -0.003892 0.000555
17.73271 3.12821 5.75624 0.004469 0.002855 -0.002021
17.68670 4.04702 2.29620 0.000017 0.000799 -0.000371
20.17927 9.14141 8.11553 -0.003885 0.002916 -0.011015
20.46906 9.70869 5.75514 0.000481 -0.001414 -0.005239
18.42121 13.13262 9.06352 -0.004078 0.003770 -0.006489
18.75543 10.83020 9.88977 -0.001285 -0.002921 -0.006268
16.84184 12.39756 6.24053 0.001755 0.001215 0.000430
18.84495 13.78741 6.39463 0.002064 -0.001726 -0.005083
18.17339 11.25757 4.02916 0.021672 0.055280 0.025885
19.61697 12.09702 4.11756 -0.065844 -0.007893 0.028559
21.47144 11.54423 9.77887 0.045545 -0.044040 0.015147
21.33890 13.06840 9.10574 0.038590 0.047935 -0.018273
-----------------------------------------------------------------------------------
total drift: 0.000580 0.022231 0.005947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5400494780 eV
energy without entropy= -383.5796215302 energy(sigma->0) = -383.55324016
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.912
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.235 0.014 3.212
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 311.282
User time (sec): 306.243
System time (sec): 5.038
Elapsed time (sec): 311.444
Maximum memory used (kb): 2912188.
Average memory used (kb): N/A
Minor page faults: 259869
Major page faults: 0
Voluntary context switches: 5224