./iterations/neb0_image05_iter15_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 01:16:55
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.01 69 1.02 16 1.73
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.01
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.356641690 0.540563660 0.422727310
0.369263820 0.431572490 0.569160210
0.460703040 0.525754020 0.412059620
0.585306970 0.342141640 0.309183360
0.521584130 0.383653740 0.463039010
0.508458900 0.242416400 0.267643280
0.337574190 0.507514670 0.533754250
0.411692260 0.583084140 0.418399900
0.232306300 0.491166950 0.556421990
0.176696900 0.408121050 0.679733870
0.228332050 0.342431720 0.523884350
0.580665150 0.375494050 0.426232310
0.569358690 0.253056300 0.291245510
0.646889700 0.495479570 0.459790270
0.637892850 0.604260030 0.597251950
0.607469480 0.630237700 0.407883860
0.340883430 0.567810940 0.609000220
0.284695470 0.485608770 0.525798630
0.413487280 0.627095950 0.513728710
0.412123250 0.633803040 0.330499030
0.609302750 0.326564500 0.494215440
0.603144680 0.450723770 0.431121490
0.584644600 0.214417270 0.385496460
0.599074420 0.216039590 0.211389480
0.212732170 0.412427980 0.587879140
0.229534980 0.354882410 0.410307370
0.129185270 0.456462480 0.672568390
0.631379080 0.576540610 0.486885680
0.618607420 0.610978500 0.297988370
0.690605410 0.624040150 0.633622340
0.356228540 0.500132250 0.372690600
0.331692820 0.577668610 0.400708490
0.364648400 0.599949140 0.595954880
0.365936240 0.390565000 0.520678230
0.356593070 0.413502360 0.633666520
0.404979340 0.442541150 0.577437610
0.492647870 0.552849910 0.411557270
0.459338370 0.494857940 0.351440130
0.461535880 0.491762050 0.469517340
0.438741660 0.656423820 0.523872860
0.440564760 0.642416000 0.302006650
0.226589970 0.536821290 0.634420960
0.206844440 0.517738520 0.478672470
0.163817310 0.336411390 0.687879640
0.199748880 0.432468760 0.761625730
0.274252190 0.320740580 0.548796380
0.195199920 0.289026140 0.544205940
0.255985020 0.378814540 0.382350540
0.201050840 0.365498910 0.376291870
0.129001430 0.504059900 0.696298420
0.106516970 0.450480110 0.622777930
0.565887530 0.373879220 0.263209000
0.620625320 0.347249790 0.289576700
0.607616910 0.279436710 0.476688270
0.502672250 0.416374390 0.418127030
0.520105430 0.405697040 0.530158970
0.504549450 0.334987860 0.465301210
0.499143670 0.189300970 0.263005700
0.499195230 0.266561140 0.204268530
0.488033670 0.265289050 0.320402960
0.587335560 0.166064160 0.383256910
0.585870460 0.212015500 0.152642290
0.668915720 0.466776940 0.540457590
0.678616410 0.495147930 0.383130650
0.610366370 0.666322730 0.603851380
0.621514190 0.551293010 0.658902740
0.557717090 0.629449210 0.415480950
0.624442080 0.699098930 0.425906210
0.602229550 0.572570890 0.268206320
0.650137630 0.614537710 0.273982840
0.712069830 0.586799940 0.651433490
0.707637370 0.663200720 0.606334270
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)
0.35664169 0.54056366 0.42272731
0.36926382 0.43157249 0.56916021
0.46070304 0.52575402 0.41205962
0.58530697 0.34214164 0.30918336
0.52158413 0.38365374 0.46303901
0.50845890 0.24241640 0.26764328
0.33757419 0.50751467 0.53375425
0.41169226 0.58308414 0.41839990
0.23230630 0.49116695 0.55642199
0.17669690 0.40812105 0.67973387
0.22833205 0.34243172 0.52388435
0.58066515 0.37549405 0.42623231
0.56935869 0.25305630 0.29124551
0.64688970 0.49547957 0.45979027
0.63789285 0.60426003 0.59725195
0.60746948 0.63023770 0.40788386
0.34088343 0.56781094 0.60900022
0.28469547 0.48560877 0.52579863
0.41348728 0.62709595 0.51372871
0.41212325 0.63380304 0.33049903
0.60930275 0.32656450 0.49421544
0.60314468 0.45072377 0.43112149
0.58464460 0.21441727 0.38549646
0.59907442 0.21603959 0.21138948
0.21273217 0.41242798 0.58787914
0.22953498 0.35488241 0.41030737
0.12918527 0.45646248 0.67256839
0.63137908 0.57654061 0.48688568
0.61860742 0.61097850 0.29798837
0.69060541 0.62404015 0.63362234
0.35622854 0.50013225 0.37269060
0.33169282 0.57766861 0.40070849
0.36464840 0.59994914 0.59595488
0.36593624 0.39056500 0.52067823
0.35659307 0.41350236 0.63366652
0.40497934 0.44254115 0.57743761
0.49264787 0.55284991 0.41155727
0.45933837 0.49485794 0.35144013
0.46153588 0.49176205 0.46951734
0.43874166 0.65642382 0.52387286
0.44056476 0.64241600 0.30200665
0.22658997 0.53682129 0.63442096
0.20684444 0.51773852 0.47867247
0.16381731 0.33641139 0.68787964
0.19974888 0.43246876 0.76162573
0.27425219 0.32074058 0.54879638
0.19519992 0.28902614 0.54420594
0.25598502 0.37881454 0.38235054
0.20105084 0.36549891 0.37629187
0.12900143 0.50405990 0.69629842
0.10651697 0.45048011 0.62277793
0.56588753 0.37387922 0.26320900
0.62062532 0.34724979 0.28957670
0.60761691 0.27943671 0.47668827
0.50267225 0.41637439 0.41812703
0.52010543 0.40569704 0.53015897
0.50454945 0.33498786 0.46530121
0.49914367 0.18930097 0.26300570
0.49919523 0.26656114 0.20426853
0.48803367 0.26528905 0.32040296
0.58733556 0.16606416 0.38325691
0.58587046 0.21201550 0.15264229
0.66891572 0.46677694 0.54045759
0.67861641 0.49514793 0.38313065
0.61036637 0.66632273 0.60385138
0.62151419 0.55129301 0.65890274
0.55771709 0.62944921 0.41548095
0.62444208 0.69909893 0.42590621
0.60222955 0.57257089 0.26820632
0.65013763 0.61453771 0.27398284
0.71206983 0.58679994 0.65143349
0.70763737 0.66320072 0.60633427
position of ions in cartesian coordinates (Angst):
10.69925070 10.81127320 6.34090965
11.07791460 8.63144980 8.53740315
13.82109120 10.51508040 6.18089430
17.55920910 6.84283280 4.63775040
15.64752390 7.67307480 6.94558515
15.25376700 4.84832800 4.01464920
10.12722570 10.15029340 8.00631375
12.35076780 11.66168280 6.27599850
6.96918900 9.82333900 8.34632985
5.30090700 8.16242100 10.19600805
6.84996150 6.84863440 7.85826525
17.41995450 7.50988100 6.39348465
17.08076070 5.06112600 4.36868265
19.40669100 9.90959140 6.89685405
19.13678550 12.08520060 8.95877925
18.22408440 12.60475400 6.11825790
10.22650290 11.35621880 9.13500330
8.54086410 9.71217540 7.88697945
12.40461840 12.54191900 7.70593065
12.36369750 12.67606080 4.95748545
18.27908250 6.53129000 7.41323160
18.09434040 9.01447540 6.46682235
17.53933800 4.28834540 5.78244690
17.97223260 4.32079180 3.17084220
6.38196510 8.24855960 8.81818710
6.88604940 7.09764820 6.15461055
3.87555810 9.12924960 10.08852585
18.94137240 11.53081220 7.30328520
18.55822260 12.21957000 4.46982555
20.71816230 12.48080300 9.50433510
10.68685620 10.00264500 5.59035900
9.95078460 11.55337220 6.01062735
10.93945200 11.99898280 8.93932320
10.97808720 7.81130000 7.81017345
10.69779210 8.27004720 9.50499780
12.14938020 8.85082300 8.66156415
14.77943610 11.05699820 6.17335905
13.78015110 9.89715880 5.27160195
13.84607640 9.83524100 7.04276010
13.16224980 13.12847640 7.85809290
13.21694280 12.84832000 4.53009975
6.79769910 10.73642580 9.51631440
6.20533320 10.35477040 7.18008705
4.91451930 6.72822780 10.31819460
5.99246640 8.64937520 11.42438595
8.22756570 6.41481160 8.23194570
5.85599760 5.78052280 8.16308910
7.67955060 7.57629080 5.73525810
6.03152520 7.30997820 5.64437805
3.87004290 10.08119800 10.44447630
3.19550910 9.00960220 9.34166895
16.97662590 7.47758440 3.94813500
18.61875960 6.94499580 4.34365050
18.22850730 5.58873420 7.15032405
15.08016750 8.32748780 6.27190545
15.60316290 8.11394080 7.95238455
15.13648350 6.69975720 6.97951815
14.97431010 3.78601940 3.94508550
14.97585690 5.33122280 3.06402795
14.64101010 5.30578100 4.80604440
17.62006680 3.32128320 5.74885365
17.57611380 4.24031000 2.28963435
20.06747160 9.33553880 8.10686385
20.35849230 9.90295860 5.74695975
18.31099110 13.32645460 9.05777070
18.64542570 11.02586020 9.88354110
16.73151270 12.58898420 6.23221425
18.73326240 13.98197860 6.38859315
18.06688650 11.45141780 4.02309480
19.50412890 12.29075420 4.10974260
21.36209490 11.73599880 9.77150235
21.22912110 13.26401440 9.09501405
--------------------------------------------------------------------------------------------------------
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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2383
Maximum index for augmentation-charges 4246 (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) : 0.1619744E+04 (-0.4228460E+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 = 15067.30805396
-Hartree energ DENC = -20584.64673249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86489938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00968893
eigenvalues EBANDS = -932.64169747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.74416450 eV
energy without entropy = 1619.73447557 energy(sigma->0) = 1619.74093486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319592E+04 (-0.1241607E+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 = 15067.30805396
-Hartree energ DENC = -20584.64673249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86489938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04012787
eigenvalues EBANDS = -2252.26408072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.15222020 eV
energy without entropy = 300.11209233 energy(sigma->0) = 300.13884424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6585469E+03 (-0.6550169E+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 = 15067.30805396
-Hartree energ DENC = -20584.64673249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86489938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01625246
eigenvalues EBANDS = -2910.78710251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.39467701 eV
energy without entropy = -358.41092947 energy(sigma->0) = -358.40009450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7497661E+02 (-0.7469963E+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 = 15067.30805396
-Hartree energ DENC = -20584.64673249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86489938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042445
eigenvalues EBANDS = -2985.77788054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37128304 eV
energy without entropy = -433.40170750 energy(sigma->0) = -433.38142453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1664749E+01 (-0.1662052E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2914236 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -20584.64673249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86489938
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062805
eigenvalues EBANDS = -2987.44283288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03603178 eV
energy without entropy = -435.06665983 energy(sigma->0) = -435.04624113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4602564E+02 (-0.1496885E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3983092 magnetization
Broyden mixing:
rms(total) = 0.20848E+01 rms(broyden)= 0.20840E+01
rms(prec ) = 0.21227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21010.92790652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18679046
PAW double counting = 10131.48975268 -9986.00579771
entropy T*S EENTRO = 0.04333997
eigenvalues EBANDS = -2535.34633035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01039191 eV
energy without entropy = -389.05373188 energy(sigma->0) = -389.02483857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495092E+01 (-0.1275047E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1020159 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21151.67541694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42201187
PAW double counting = 15054.21322788 -14909.45287200
entropy T*S EENTRO = 0.04519753
eigenvalues EBANDS = -2398.61720754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51529965 eV
energy without entropy = -385.56049718 energy(sigma->0) = -385.53036549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420942E+01 (-0.2730888E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1989949 magnetization
Broyden mixing:
rms(total) = 0.43371E+00 rms(broyden)= 0.43363E+00
rms(prec ) = 0.45228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.2489 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21221.58645330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37237557
PAW double counting = 17273.14052010 -17128.58988577
entropy T*S EENTRO = 0.02444683
eigenvalues EBANDS = -2331.00512024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09435725 eV
energy without entropy = -384.11880408 energy(sigma->0) = -384.10250620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5641918E+00 (-0.7734079E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1706406 magnetization
Broyden mixing:
rms(total) = 0.12179E+00 rms(broyden)= 0.12156E+00
rms(prec ) = 0.14276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.3000 1.0929 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21301.00905894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49318630
PAW double counting = 18931.79823698 -18787.54612390
entropy T*S EENTRO = 0.03259694
eigenvalues EBANDS = -2254.84876244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53016549 eV
energy without entropy = -383.56276244 energy(sigma->0) = -383.54103114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5207556E-01 (-0.5408416E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1609168 magnetization
Broyden mixing:
rms(total) = 0.78100E-01 rms(broyden)= 0.77934E-01
rms(prec ) = 0.94199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.2563 1.3424 1.0165 1.0165 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21319.09857495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05364398
PAW double counting = 19033.36737913 -18889.08940272
entropy T*S EENTRO = 0.02472822
eigenvalues EBANDS = -2237.28562315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47808993 eV
energy without entropy = -383.50281815 energy(sigma->0) = -383.48633267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2505330E-01 (-0.3267263E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1569534 magnetization
Broyden mixing:
rms(total) = 0.62670E-01 rms(broyden)= 0.62631E-01
rms(prec ) = 0.77299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.0363 1.9592 1.0872 1.0872 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21331.95281103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31378374
PAW double counting = 19027.38631235 -18883.05736934
entropy T*S EENTRO = 0.03379405
eigenvalues EBANDS = -2224.72650596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45303663 eV
energy without entropy = -383.48683068 energy(sigma->0) = -383.46430131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2248611E-01 (-0.1237188E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1555719 magnetization
Broyden mixing:
rms(total) = 0.81067E-01 rms(broyden)= 0.80813E-01
rms(prec ) = 0.92120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.2125 1.6981 1.2437 1.2437 0.9834 0.7493 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21351.36826895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67849877
PAW double counting = 19014.50220777 -18870.11069157
entropy T*S EENTRO = 0.04192875
eigenvalues EBANDS = -2205.72398485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43055052 eV
energy without entropy = -383.47247927 energy(sigma->0) = -383.44452677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9141169E-02 (-0.7744158E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1533727 magnetization
Broyden mixing:
rms(total) = 0.55825E-01 rms(broyden)= 0.55565E-01
rms(prec ) = 0.65180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.4879 2.4879 1.1404 1.1404 0.9596 0.6206 0.6206 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21357.07386233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79146629
PAW double counting = 19021.63107205 -18877.22971958
entropy T*S EENTRO = 0.03862196
eigenvalues EBANDS = -2200.12874730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42140935 eV
energy without entropy = -383.46003131 energy(sigma->0) = -383.43428334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.3121162E-02 (-0.3106583E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1541583 magnetization
Broyden mixing:
rms(total) = 0.30741E-01 rms(broyden)= 0.30557E-01
rms(prec ) = 0.39123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
2.6197 2.6197 1.0979 1.0979 0.9422 0.9422 0.6871 0.6871 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21368.83846140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97081429
PAW double counting = 18995.62532073 -18851.18398819
entropy T*S EENTRO = 0.04054535
eigenvalues EBANDS = -2188.58227852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41828819 eV
energy without entropy = -383.45883354 energy(sigma->0) = -383.43180331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3337957E-02 (-0.8413904E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1522055 magnetization
Broyden mixing:
rms(total) = 0.30625E-01 rms(broyden)= 0.30610E-01
rms(prec ) = 0.37015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
3.2649 2.5557 1.2231 1.2231 1.0574 1.0574 1.0141 0.6290 0.6290 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21375.61838938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06790114
PAW double counting = 18987.37576492 -18842.92792564
entropy T*S EENTRO = 0.03948685
eigenvalues EBANDS = -2181.90822360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42162615 eV
energy without entropy = -383.46111300 energy(sigma->0) = -383.43478843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1062239E-01 (-0.2389965E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1504408 magnetization
Broyden mixing:
rms(total) = 0.22096E-01 rms(broyden)= 0.21956E-01
rms(prec ) = 0.26400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
3.4778 2.5469 1.4706 1.4706 1.0262 1.0262 0.8286 0.8286 0.6274 0.6274
0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21386.90191445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19340652
PAW double counting = 18965.57704399 -18821.11713470
entropy T*S EENTRO = 0.04093646
eigenvalues EBANDS = -2170.77434591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43224854 eV
energy without entropy = -383.47318499 energy(sigma->0) = -383.44589402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9038861E-02 (-0.4389937E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1497947 magnetization
Broyden mixing:
rms(total) = 0.14740E-01 rms(broyden)= 0.14622E-01
rms(prec ) = 0.17765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
3.6640 2.4875 1.4913 1.4913 1.0926 1.0926 0.9419 0.8973 0.7290 0.7290
0.5109 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21391.56942739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22366591
PAW double counting = 18959.13241412 -18814.67193814
entropy T*S EENTRO = 0.03913968
eigenvalues EBANDS = -2166.14490114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44128740 eV
energy without entropy = -383.48042708 energy(sigma->0) = -383.45433396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8233299E-02 (-0.1317328E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1503837 magnetization
Broyden mixing:
rms(total) = 0.73834E-02 rms(broyden)= 0.73794E-02
rms(prec ) = 0.99176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
4.5199 2.4346 2.1099 1.3119 1.3119 1.1346 1.1346 1.0501 0.7449 0.7449
0.6946 0.5487 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21394.97781090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24023044
PAW double counting = 18959.02895497 -18814.56599479
entropy T*S EENTRO = 0.03953839
eigenvalues EBANDS = -2162.76419836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44952070 eV
energy without entropy = -383.48905909 energy(sigma->0) = -383.46270016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9630081E-02 (-0.1355337E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1501785 magnetization
Broyden mixing:
rms(total) = 0.63340E-02 rms(broyden)= 0.63301E-02
rms(prec ) = 0.78278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
5.2817 2.5112 2.1786 1.8560 1.0224 1.0224 1.1533 1.1533 0.9938 0.7282
0.7282 0.6862 0.5431 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21399.87942117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26744254
PAW double counting = 18956.34424257 -18811.87943151
entropy T*S EENTRO = 0.03937235
eigenvalues EBANDS = -2157.90111512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45915078 eV
energy without entropy = -383.49852313 energy(sigma->0) = -383.47227490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5291720E-02 (-0.3840090E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1502596 magnetization
Broyden mixing:
rms(total) = 0.66850E-02 rms(broyden)= 0.66364E-02
rms(prec ) = 0.76618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
5.8825 2.4947 2.4947 1.3367 1.3367 1.3974 1.1116 1.1116 0.9098 0.9098
0.7172 0.7172 0.6968 0.5255 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21401.47402991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26887502
PAW double counting = 18956.76828664 -18812.30270507
entropy T*S EENTRO = 0.04009460
eigenvalues EBANDS = -2156.31472333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46444250 eV
energy without entropy = -383.50453710 energy(sigma->0) = -383.47780736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3868477E-02 (-0.2597304E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1499134 magnetization
Broyden mixing:
rms(total) = 0.33134E-02 rms(broyden)= 0.32784E-02
rms(prec ) = 0.40624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
6.5962 3.1815 2.4129 1.7408 1.7408 1.0724 1.0724 1.1263 1.0701 1.0701
0.7664 0.7664 0.6822 0.6822 0.2967 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21402.38063402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26762987
PAW double counting = 18957.65129706 -18813.18585366
entropy T*S EENTRO = 0.03955075
eigenvalues EBANDS = -2155.41006052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46831097 eV
energy without entropy = -383.50786172 energy(sigma->0) = -383.48149456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4637222E-02 (-0.2997778E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1497806 magnetization
Broyden mixing:
rms(total) = 0.28356E-02 rms(broyden)= 0.28349E-02
rms(prec ) = 0.32477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
7.0461 3.3256 2.4040 1.8879 1.8879 1.1238 1.1238 1.1180 1.0175 1.0175
0.7397 0.7397 0.8717 0.7475 0.7475 0.2967 0.5199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.04740842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26152100
PAW double counting = 18960.76552706 -18816.30044793
entropy T*S EENTRO = 0.03960513
eigenvalues EBANDS = -2154.74150459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47294820 eV
energy without entropy = -383.51255332 energy(sigma->0) = -383.48614991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1513058E-02 (-0.7554980E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1497871 magnetization
Broyden mixing:
rms(total) = 0.97121E-03 rms(broyden)= 0.96162E-03
rms(prec ) = 0.12596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
7.6445 3.7807 2.1586 2.1586 1.5576 1.5576 1.2034 1.2034 1.0856 1.0856
0.9734 0.9734 0.7512 0.7512 0.7135 0.7135 0.2967 0.5198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.21487464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25925460
PAW double counting = 18961.48835583 -18817.02304113
entropy T*S EENTRO = 0.03971674
eigenvalues EBANDS = -2154.57363220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47446125 eV
energy without entropy = -383.51417799 energy(sigma->0) = -383.48770017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1633294E-02 (-0.8839972E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1499308 magnetization
Broyden mixing:
rms(total) = 0.90230E-03 rms(broyden)= 0.89750E-03
rms(prec ) = 0.10556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
7.9799 4.1049 2.3761 2.3761 1.5891 1.5891 1.2251 1.2251 1.0340 1.0340
1.0438 1.0438 0.2967 0.9150 0.7484 0.7484 0.7097 0.7097 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.28765297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25430121
PAW double counting = 18962.03750722 -18817.57164636
entropy T*S EENTRO = 0.03977529
eigenvalues EBANDS = -2154.49813850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47609455 eV
energy without entropy = -383.51586984 energy(sigma->0) = -383.48935298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4976587E-03 (-0.1446180E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1498852 magnetization
Broyden mixing:
rms(total) = 0.56022E-03 rms(broyden)= 0.56005E-03
rms(prec ) = 0.67860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
8.2498 4.4264 2.5984 2.5984 1.8267 1.8267 1.2488 1.2488 1.1074 1.1074
1.0256 1.0256 0.2967 0.9892 0.7544 0.7544 0.7985 0.7133 0.7133 0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.32037581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25401483
PAW double counting = 18962.27518046 -18817.80931980
entropy T*S EENTRO = 0.03976090
eigenvalues EBANDS = -2154.46561235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47659221 eV
energy without entropy = -383.51635311 energy(sigma->0) = -383.48984584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3987186E-03 (-0.2428614E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1498414 magnetization
Broyden mixing:
rms(total) = 0.44415E-03 rms(broyden)= 0.44386E-03
rms(prec ) = 0.52255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
8.3834 4.9992 2.6466 2.6466 1.8383 1.8383 1.2249 1.2249 1.0759 1.0759
1.1644 0.2967 1.0244 1.0244 0.9172 0.9172 0.7498 0.7498 0.7090 0.7090
0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.31526525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25313347
PAW double counting = 18961.67585995 -18817.20989345
entropy T*S EENTRO = 0.03976058
eigenvalues EBANDS = -2154.47034577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47699093 eV
energy without entropy = -383.51675150 energy(sigma->0) = -383.49024445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1296666E-03 (-0.3596697E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1498252 magnetization
Broyden mixing:
rms(total) = 0.20034E-03 rms(broyden)= 0.19937E-03
rms(prec ) = 0.25409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
8.6122 5.2388 2.7692 2.6506 1.8748 1.8748 1.3122 1.3122 1.1865 1.1865
1.0425 1.0425 1.0911 1.0230 1.0230 0.2967 0.7507 0.7507 0.8037 0.7128
0.7128 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.32268286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25321712
PAW double counting = 18961.79997881 -18817.33415562
entropy T*S EENTRO = 0.03974442
eigenvalues EBANDS = -2154.46298202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47712059 eV
energy without entropy = -383.51686501 energy(sigma->0) = -383.49036873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8572746E-04 (-0.4026518E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1498423 magnetization
Broyden mixing:
rms(total) = 0.27370E-03 rms(broyden)= 0.27352E-03
rms(prec ) = 0.30304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
8.5929 5.5367 3.0613 2.5279 1.8583 1.8583 1.1711 1.1711 1.2879 1.2280
1.2280 1.1306 1.1306 1.1059 1.1059 0.2967 0.8703 0.8703 0.7515 0.7515
0.7124 0.7124 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.32507606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25308322
PAW double counting = 18961.58121131 -18817.11541619
entropy T*S EENTRO = 0.03974213
eigenvalues EBANDS = -2154.46051030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47720632 eV
energy without entropy = -383.51694845 energy(sigma->0) = -383.49045370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5208995E-04 (-0.1719267E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1498344 magnetization
Broyden mixing:
rms(total) = 0.12039E-03 rms(broyden)= 0.12013E-03
rms(prec ) = 0.14441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
8.7472 5.7381 3.2209 2.4592 2.3678 1.8080 1.8080 1.2486 1.2486 1.2769
1.2769 1.0352 1.0352 1.0939 1.0939 0.2967 1.0310 0.7513 0.7513 0.8770
0.8770 0.7131 0.7131 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.32536351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25323132
PAW double counting = 18961.41197352 -18816.94621647
entropy T*S EENTRO = 0.03973524
eigenvalues EBANDS = -2154.46037807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47725841 eV
energy without entropy = -383.51699365 energy(sigma->0) = -383.49050349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3331154E-04 (-0.2541835E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1498104 magnetization
Broyden mixing:
rms(total) = 0.26831E-03 rms(broyden)= 0.26787E-03
rms(prec ) = 0.28864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7628
8.8170 5.9749 3.7765 2.5702 2.5702 1.7640 1.7640 1.1269 1.1269 1.2047
1.2047 0.2967 1.2945 1.1540 1.1540 1.0578 1.0578 0.7509 0.7509 0.8990
0.8990 0.9089 0.7128 0.7128 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.32924223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25330958
PAW double counting = 18961.37653388 -18816.91081853
entropy T*S EENTRO = 0.03972283
eigenvalues EBANDS = -2154.45655680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47729172 eV
energy without entropy = -383.51701455 energy(sigma->0) = -383.49053266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1530341E-04 (-0.7198466E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1498158 magnetization
Broyden mixing:
rms(total) = 0.14141E-03 rms(broyden)= 0.14124E-03
rms(prec ) = 0.14978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
8.9179 6.1172 4.1064 2.5696 2.5696 1.8716 1.8716 1.1507 1.1507 1.3171
1.3171 0.2967 1.0483 1.0483 1.1289 1.1289 1.0960 1.0960 1.0626 0.7512
0.7512 0.8844 0.8844 0.7128 0.7128 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.32801031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25322398
PAW double counting = 18961.37217739 -18816.90643751
entropy T*S EENTRO = 0.03972779
eigenvalues EBANDS = -2154.45774792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47730702 eV
energy without entropy = -383.51703481 energy(sigma->0) = -383.49054962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5581995E-05 (-0.9351817E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1498158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15067.30805396
-Hartree energ DENC = -21403.32579458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25314766
PAW double counting = 18961.37230658 -18816.90654343
entropy T*S EENTRO = 0.03972681
eigenvalues EBANDS = -2154.45991520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47731261 eV
energy without entropy = -383.51703941 energy(sigma->0) = -383.49055487
--------------------------------------------------------------------------------------------------------
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 -57.6029 2 -57.5274 3 -57.8886 4 -57.7075 5 -57.5837
6 -58.0386 7 -93.1711 8 -93.4523 9 -93.2944 10 -93.0092
11 -92.9625 12 -93.2346 13 -93.6042 14 -93.2934 15 -93.0241
16 -93.1847 17 -79.4716 18 -79.9156 19 -80.4006 20 -80.1479
21 -79.5581 22 -79.9364 23 -80.5176 24 -80.2947 25 -72.1742
26 -72.3563 27 -72.4993 28 -72.1552 29 -72.6446 30 -72.3970
31 -41.7122 32 -41.6332 33 -43.5317 34 -41.3396 35 -41.2853
36 -41.3674 37 -41.7175 38 -41.7744 39 -41.6963 40 -44.7486
41 -44.5736 42 -40.0533 43 -39.9551 44 -40.0133 45 -40.0063
46 -39.9193 47 -39.9959 48 -43.0694 49 -43.0820 50 -43.1955
51 -43.2073 52 -41.8388 53 -41.7413 54 -43.6346 55 -41.4691
56 -41.4145 57 -41.4686 58 -41.8208 59 -41.8743 60 -41.8076
61 -44.8248 62 -44.7250 63 -40.0619 64 -40.0183 65 -40.0918
66 -40.0617 67 -40.1530 68 -40.1585 69 -43.3670 70 -43.3551
71 -43.0942 72 -43.1018
E-fermi : -5.3473 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0770 2.00000
2 -24.9133 2.00000
3 -24.5116 2.00000
4 -24.4083 2.00000
5 -24.2693 2.00000
6 -24.2061 2.00000
7 -23.7422 2.00000
8 -23.6805 2.00000
9 -20.8396 2.00000
10 -20.6834 2.00000
11 -20.5468 2.00000
12 -20.4984 2.00000
13 -19.8029 2.00000
14 -19.7331 2.00000
15 -17.3444 2.00000
16 -17.2459 2.00000
17 -16.8676 2.00000
18 -16.7336 2.00000
19 -16.4412 2.00000
20 -16.3383 2.00000
21 -13.7510 2.00000
22 -13.7341 2.00000
23 -13.4684 2.00000
24 -13.3279 2.00000
25 -13.0220 2.00000
26 -12.9741 2.00000
27 -12.5471 2.00000
28 -12.4159 2.00000
29 -12.4075 2.00000
30 -12.3341 2.00000
31 -11.8303 2.00000
32 -11.7591 2.00000
33 -11.7487 2.00000
34 -11.6107 2.00000
35 -11.5104 2.00000
36 -11.4796 2.00000
37 -10.7281 2.00000
38 -10.6386 2.00000
39 -10.3283 2.00000
40 -10.2705 2.00000
41 -10.0652 2.00000
42 -9.9952 2.00000
43 -9.8915 2.00000
44 -9.8220 2.00000
45 -9.8124 2.00000
46 -9.7941 2.00000
47 -9.7251 2.00000
48 -9.6504 2.00000
49 -9.5339 2.00000
50 -9.5021 2.00000
51 -9.3887 2.00000
52 -9.3462 2.00000
53 -9.2484 2.00000
54 -9.1813 2.00000
55 -9.1563 2.00000
56 -9.1086 2.00000
57 -8.8515 2.00000
58 -8.8116 2.00000
59 -8.7607 2.00000
60 -8.6930 2.00000
61 -8.6418 2.00000
62 -8.4838 2.00000
63 -8.3262 2.00000
64 -8.2600 2.00000
65 -8.2330 2.00000
66 -8.1468 2.00000
67 -8.0378 2.00000
68 -8.0080 2.00000
69 -7.8611 2.00000
70 -7.7899 2.00000
71 -7.7429 2.00000
72 -7.5649 2.00000
73 -7.4872 2.00000
74 -7.4003 2.00000
75 -7.3274 2.00000
76 -7.2572 2.00000
77 -7.2063 2.00000
78 -7.1420 2.00000
79 -7.0725 2.00000
80 -7.0208 2.00000
81 -6.8804 2.00000
82 -6.8427 2.00000
83 -6.7294 2.00000
84 -6.6415 2.00000
85 -6.2726 2.00000
86 -6.2611 2.00000
87 -6.0426 2.00001
88 -6.0266 2.00002
89 -5.8243 2.00381
90 -5.5730 2.06769
91 -5.5320 2.03057
92 -5.4813 1.89790
93 -0.9440 -0.00000
94 -0.7152 -0.00000
95 -0.5600 -0.00000
96 -0.4703 -0.00000
97 -0.2941 -0.00000
98 -0.2792 -0.00000
99 -0.1155 -0.00000
100 -0.0358 -0.00000
101 0.0398 0.00000
102 0.1892 0.00000
103 0.2151 0.00000
104 0.2405 0.00000
105 0.2913 0.00000
106 0.3493 0.00000
107 0.4106 0.00000
108 0.4258 0.00000
109 0.4793 0.00000
110 0.4959 0.00000
111 0.5305 0.00000
112 0.5754 0.00000
113 0.6138 0.00000
114 0.6652 0.00000
115 0.7086 0.00000
116 0.7146 0.00000
117 0.7453 0.00000
118 0.7741 0.00000
119 0.8202 0.00000
120 0.8417 0.00000
121 0.8552 0.00000
122 0.8844 0.00000
123 0.9144 0.00000
124 0.9284 0.00000
125 0.9938 0.00000
126 1.0172 0.00000
127 1.0578 0.00000
128 1.0697 0.00000
129 1.0903 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 -0.001 0.011 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 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.011 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.195 -0.116 0.002 -0.030 -0.018
-3.082 1.333 -0.014 0.157 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 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 3077.86954 5607.27742 6382.14878 1067.17470 1075.01777 -930.98013
Hartree 5147.60304 7633.98708 8621.72948 841.81302 911.03970 -888.30483
E(xc) -724.15808 -723.65938 -724.20195 0.67276 0.40426 0.01087
Local -10205.90463-15203.87183-17008.62415 -1866.33582 -1972.79501 1831.87352
n-local -63.40166 -63.69788 -66.41412 0.36309 0.47738 1.15941
augment 10.05612 9.32173 11.91531 -2.14973 -0.59036 -0.50638
Kinetic 2734.53921 2717.49879 2759.28930 -41.98026 -13.44647 -12.99569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6337258 -10.3813321 -11.3946088 -0.4422500 0.1072667 0.2567687
in kB -1.8930127 -1.8480817 -2.0284649 -0.0787292 0.0190956 0.0457099
external PRESSURE = -1.9231864 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
-----------------------------------------------------------------------------------------------
0.923E+02 -.168E+02 0.116E+03 -.910E+02 0.166E+02 -.113E+03 -.136E+01 0.216E+00 -.339E+01 0.202E-03 0.716E-04 0.103E-04
-.229E+02 0.127E+03 -.796E+02 0.212E+02 -.124E+03 0.788E+02 0.173E+01 -.246E+01 0.783E+00 0.230E-03 0.553E-04 0.120E-03
-.381E+02 0.385E+01 0.444E+02 0.357E+02 -.198E+01 -.440E+02 0.228E+01 -.182E+01 -.438E+00 0.117E-03 0.642E-04 0.111E-04
-.677E+02 -.674E+01 0.124E+03 0.665E+02 0.524E+01 -.121E+03 0.115E+01 0.149E+01 -.328E+01 0.109E-04 0.515E-04 0.164E-03
0.759E+02 0.499E+02 -.669E+02 -.729E+02 -.500E+02 0.660E+02 -.299E+01 0.760E-01 0.865E+00 0.155E-03 0.246E-04 0.531E-04
0.117E+03 0.918E+02 0.740E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.210E+00 -.840E+00 0.119E-03 0.110E-03 0.905E-04
0.141E+02 0.212E+02 -.323E+01 -.105E+02 -.214E+02 0.318E+01 -.355E+01 0.168E+00 0.583E-01 0.389E-03 0.167E-03 0.988E-04
0.110E+02 -.284E+02 0.580E+02 -.102E+02 0.249E+02 -.589E+02 -.734E+00 0.346E+01 0.867E+00 0.136E-03 0.225E-04 0.434E-04
0.176E+03 -.127E+03 -.126E+02 -.178E+03 0.129E+03 0.132E+02 0.236E+01 -.205E+01 -.619E+00 0.148E-03 0.269E-03 -.441E-04
0.928E+02 0.762E+02 -.134E+03 -.932E+02 -.770E+02 0.137E+03 0.389E+00 0.878E+00 -.221E+01 0.352E-03 -.222E-03 0.193E-03
0.638E+02 0.184E+03 -.165E+02 -.633E+02 -.186E+03 0.158E+02 -.539E+00 0.236E+01 0.689E+00 0.151E-03 -.178E-03 -.836E-04
-.468E+01 0.381E+02 0.772E+01 0.227E+01 -.406E+02 -.784E+01 0.241E+01 0.249E+01 0.127E+00 -.574E-04 -.311E-03 0.101E-03
0.115E+02 0.534E+02 0.778E+02 -.140E+02 -.515E+02 -.787E+02 0.245E+01 -.197E+01 0.928E+00 0.165E-04 0.100E-03 0.145E-03
-.233E+03 0.119E+02 -.188E+02 0.237E+03 -.119E+02 0.197E+02 -.332E+01 0.332E-01 -.863E+00 0.350E-03 0.244E-03 0.182E-03
-.161E+02 -.759E+02 -.133E+03 0.153E+02 0.764E+02 0.136E+03 0.752E+00 -.503E+00 -.234E+01 0.511E-03 0.156E-03 0.185E-03
-.123E+02 -.179E+03 0.186E+02 0.115E+02 0.180E+03 -.194E+02 0.805E+00 -.161E+01 0.814E+00 0.198E-04 0.345E-04 -.515E-04
0.113E+03 -.187E+03 -.278E+03 -.139E+03 0.186E+03 0.306E+03 0.251E+02 0.153E+01 -.286E+02 0.317E-03 -.283E-05 0.115E-03
0.148E+03 -.357E+01 0.472E+02 -.147E+03 -.635E+01 -.582E+02 -.957E+00 0.992E+01 0.110E+02 0.467E-03 0.273E-03 0.374E-04
-.599E+01 -.254E+03 -.163E+03 -.231E+02 0.246E+03 0.181E+03 0.291E+02 0.795E+01 -.174E+02 0.237E-03 -.821E-04 0.183E-05
0.852E+02 -.236E+03 0.243E+03 -.121E+03 0.247E+03 -.250E+03 0.355E+02 -.117E+02 0.735E+01 0.212E-03 -.128E-03 0.886E-04
-.227E+03 0.145E+03 -.255E+03 0.245E+03 -.128E+03 0.284E+03 -.180E+02 -.172E+02 -.291E+02 0.612E-05 0.300E-03 0.147E-03
-.990E+02 -.570E+02 0.226E+02 0.866E+02 0.681E+02 -.289E+02 0.124E+02 -.110E+02 0.633E+01 0.371E-03 0.263E-04 0.278E-03
-.978E+02 0.257E+03 -.139E+03 0.103E+03 -.232E+03 0.165E+03 -.480E+01 -.246E+02 -.251E+02 0.202E-05 0.292E-03 0.161E-03
-.205E+03 0.184E+03 0.206E+03 0.239E+03 -.195E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 -.322E-04 0.156E-03 0.262E-03
0.131E+03 0.636E+02 -.546E+02 -.130E+03 -.652E+02 0.552E+02 -.273E+00 0.157E+01 -.629E+00 0.413E-03 -.199E-04 -.831E-04
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.148E+03 -.158E+03 -.236E+01 0.152E+02 -.265E+01 0.881E-04 -.414E-04 -.163E-03
0.210E+03 -.305E+02 -.701E+02 -.209E+03 0.209E+02 0.794E+02 -.322E+00 0.960E+01 -.931E+01 -.904E-04 0.175E-03 -.125E-03
-.113E+03 -.981E+02 -.412E+02 0.113E+03 0.989E+02 0.413E+02 -.651E+00 -.812E+00 -.161E+00 0.256E-03 0.161E-03 0.198E-03
-.845E+02 -.131E+03 0.178E+03 0.766E+02 0.144E+03 -.178E+03 0.781E+01 -.135E+02 -.163E+00 -.500E-04 0.702E-04 0.241E-03
-.175E+03 -.936E+02 -.126E+03 0.165E+03 0.975E+02 0.136E+03 0.102E+02 -.384E+01 -.108E+02 -.350E-03 0.107E-04 0.587E-04
0.209E+02 0.431E+02 0.690E+02 -.210E+02 -.470E+02 -.726E+02 0.113E+00 0.384E+01 0.360E+01 0.526E-04 0.271E-04 -.306E-05
0.661E+02 -.539E+02 0.447E+02 -.697E+02 0.574E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.679E-04 -.517E-05 0.459E-05
-.385E+02 -.851E+02 -.289E+02 0.443E+02 0.906E+02 0.275E+02 -.581E+01 -.540E+01 0.144E+01 0.456E-05 -.482E-04 0.212E-04
0.330E+01 0.721E+02 0.265E+02 -.379E+01 -.762E+02 -.300E+02 0.483E+00 0.404E+01 0.350E+01 0.618E-04 0.121E-04 0.258E-04
0.129E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.771E+02 0.185E+01 0.179E+01 -.474E+01 0.677E-04 0.702E-05 0.365E-04
-.520E+02 0.155E+02 -.315E+02 0.572E+02 -.145E+02 0.322E+02 -.522E+01 -.102E+01 -.653E+00 0.468E-04 0.102E-04 0.328E-04
-.498E+02 -.354E+02 0.788E+01 0.545E+02 0.380E+02 -.790E+01 -.472E+01 -.258E+01 0.122E-01 0.524E-04 0.287E-04 0.320E-05
0.261E+01 0.319E+02 0.661E+02 -.281E+01 -.349E+02 -.705E+02 0.176E+00 0.303E+01 0.443E+01 0.262E-04 0.599E-05 -.292E-04
-.583E+01 0.322E+02 -.431E+02 0.596E+01 -.355E+02 0.474E+02 -.179E+00 0.339E+01 -.427E+01 0.324E-04 0.648E-05 0.297E-04
-.719E+02 -.920E+02 -.362E+02 0.783E+02 0.970E+02 0.377E+02 -.638E+01 -.509E+01 -.150E+01 0.283E-04 -.232E-04 0.312E-05
-.720E+02 -.484E+02 0.715E+02 0.792E+02 0.500E+02 -.753E+02 -.717E+01 -.162E+01 0.384E+01 0.504E-04 -.272E-04 0.107E-04
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.307E+00 -.192E+01 -.241E+01 0.661E-04 0.572E-04 0.121E-04
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 0.139E-04 0.432E-04 -.356E-04
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.537E+02 0.236E+02 0.819E+00 0.299E+01 -.285E+00 0.331E-04 -.765E-04 0.230E-04
0.256E+01 -.330E+01 -.555E+02 -.112E+01 0.429E+01 0.580E+02 -.144E+01 -.990E+00 -.255E+01 0.108E-03 0.531E-06 0.857E-04
-.180E+02 0.495E+02 -.140E+02 0.208E+02 -.504E+02 0.148E+02 -.284E+01 0.908E+00 -.780E+00 0.681E-04 -.292E-04 0.198E-04
0.399E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.573E+01 0.205E+01 0.225E+01 -.629E+00 0.167E-04 -.417E-04 -.122E-04
-.346E+02 -.107E+02 0.612E+02 0.403E+02 0.140E+02 -.642E+02 -.566E+01 -.329E+01 0.300E+01 0.410E-04 0.909E-05 -.389E-04
0.838E+02 0.132E+01 0.623E+02 -.898E+02 0.738E-01 -.660E+02 0.602E+01 -.140E+01 0.364E+01 -.800E-05 0.155E-05 -.402E-04
0.338E+02 -.777E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.689E-01 -.674E+01 -.262E+01 -.190E-04 0.256E-03 0.709E-04
0.838E+02 0.418E+01 0.468E+02 -.886E+02 -.507E+01 -.520E+02 0.486E+01 0.891E+00 0.523E+01 -.200E-03 0.874E-06 -.204E-03
0.186E+02 -.344E+02 0.681E+02 -.213E+02 0.375E+02 -.713E+02 0.273E+01 -.306E+01 0.329E+01 0.117E-04 0.995E-05 0.331E-04
-.834E+02 -.463E+01 0.440E+02 0.885E+02 0.514E+01 -.455E+02 -.507E+01 -.512E+00 0.143E+01 -.373E-04 0.156E-04 0.427E-04
-.318E+02 0.101E+03 -.195E+02 0.315E+02 -.109E+03 0.175E+02 0.290E+00 0.780E+01 0.200E+01 -.234E-05 0.704E-04 0.353E-04
0.369E+02 -.150E+02 0.304E+02 -.397E+02 0.182E+02 -.337E+02 0.284E+01 -.326E+01 0.330E+01 0.348E-04 0.616E-05 0.138E-04
0.119E+02 -.840E+01 -.749E+02 -.122E+02 0.105E+02 0.798E+02 0.227E+00 -.215E+01 -.494E+01 0.286E-04 0.286E-05 0.175E-04
0.443E+02 0.626E+02 -.200E+02 -.468E+02 -.674E+02 0.203E+02 0.253E+01 0.473E+01 -.215E+00 0.392E-04 0.165E-04 0.229E-04
0.370E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.338E+00 0.341E-04 0.457E-04 0.214E-04
0.359E+02 -.721E+01 0.681E+02 -.373E+02 0.954E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 0.245E-04 0.236E-04 0.273E-04
0.577E+02 0.388E+01 -.235E+02 -.608E+02 -.167E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.406E-04 0.169E-04 0.695E-05
-.219E+02 0.127E+03 -.137E+02 0.227E+02 -.135E+03 0.136E+02 -.778E+00 0.825E+01 0.884E-01 -.205E-06 0.533E-04 0.329E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.811E+00 0.762E+01 -.990E-05 0.175E-04 0.240E-05
-.572E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.127E-04 0.647E-04 -.540E-05
-.698E+02 0.192E+01 0.335E+02 0.717E+02 -.194E+01 -.358E+02 -.197E+01 0.169E-01 0.236E+01 -.253E-04 0.443E-04 0.531E-04
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.542E+02 0.267E+02 0.168E+01 -.254E+01 -.271E+00 0.814E-04 -.625E-04 -.169E-04
0.119E+01 0.139E+02 -.521E+02 -.223E+01 -.161E+02 0.541E+02 0.104E+01 0.219E+01 -.195E+01 0.658E-04 0.626E-04 -.507E-04
0.250E+02 -.349E+02 0.144E+01 -.280E+02 0.349E+02 -.121E+01 0.298E+01 0.988E-02 -.239E+00 0.557E-04 -.270E-05 0.850E-05
-.230E+02 -.646E+02 0.716E+00 0.240E+02 0.675E+02 -.185E+00 -.102E+01 -.286E+01 -.542E+00 -.366E-05 -.692E-04 0.225E-04
0.191E+02 0.329E+02 0.660E+02 -.227E+02 -.383E+02 -.693E+02 0.356E+01 0.541E+01 0.324E+01 0.238E-04 0.627E-04 0.538E-04
-.897E+02 -.250E+02 0.533E+02 0.966E+02 0.256E+02 -.560E+02 -.674E+01 -.597E+00 0.263E+01 -.783E-04 -.554E-05 0.676E-04
-.785E+02 0.414E+02 -.378E+02 0.829E+02 -.465E+02 0.398E+02 -.447E+01 0.518E+01 -.198E+01 -.241E-03 0.216E-03 -.106E-03
-.673E+02 -.726E+02 0.136E+02 0.708E+02 0.780E+02 -.163E+02 -.354E+01 -.550E+01 0.275E+01 -.205E-03 -.258E-03 0.104E-03
-----------------------------------------------------------------------------------------------
-.428E+02 0.218E+02 0.928E+02 -.483E-12 -.156E-12 -.675E-13 0.429E+02 -.218E+02 -.928E+02 0.513E-02 0.239E-02 0.284E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69925 10.81127 6.34091 -0.011446 0.009902 0.000283
11.07791 8.63145 8.53740 -0.001577 0.001378 0.000551
13.82109 10.51508 6.18089 -0.029900 0.040497 0.019456
17.55921 6.84283 4.63775 0.010235 -0.008332 -0.003207
15.64752 7.67307 6.94559 -0.013483 -0.035549 -0.034752
15.25377 4.84833 4.01465 0.002124 -0.001268 0.000766
10.12723 10.15029 8.00631 0.026383 0.013917 0.009839
12.35077 11.66168 6.27600 0.004218 0.022024 -0.016284
6.96919 9.82334 8.34633 0.030335 -0.009209 -0.008596
5.30091 8.16242 10.19601 0.001789 0.006156 0.004332
6.84996 6.84863 7.85827 -0.000351 0.005569 -0.000305
17.41995 7.50988 6.39348 0.006914 -0.016485 0.010371
17.08076 5.06113 4.36868 -0.006624 0.003202 -0.001353
19.40669 9.90959 6.89685 0.020600 0.010068 0.011649
19.13679 12.08520 8.95878 -0.022466 0.000869 0.010972
18.22408 12.60475 6.11826 0.014298 -0.022475 -0.001586
10.22650 11.35622 9.13500 -0.017559 -0.017588 0.002625
8.54086 9.71218 7.88698 -0.054294 -0.002202 0.004641
12.40462 12.54192 7.70593 -0.019603 0.021762 0.003168
12.36370 12.67606 4.95749 -0.033366 0.035523 -0.003188
18.27908 6.53129 7.41323 0.058902 -0.037656 0.003904
18.09434 9.01448 6.46682 -0.013765 -0.014923 -0.005468
17.53934 4.28835 5.78245 0.005098 -0.007778 0.005183
17.97223 4.32079 3.17084 0.000525 -0.002025 -0.016740
6.38197 8.24856 8.81819 -0.000261 0.002865 -0.001817
6.88605 7.09765 6.15461 -0.011632 0.003761 -0.001544
3.87556 9.12925 10.08853 -0.003796 -0.004199 -0.006121
18.94137 11.53081 7.30329 -0.022416 0.009919 -0.064967
18.55822 12.21957 4.46983 -0.089670 0.043802 0.141543
20.71816 12.48080 9.50434 0.202872 0.042632 0.009658
10.68686 10.00265 5.59036 0.005432 0.002762 -0.002181
9.95078 11.55337 6.01063 -0.025518 -0.002264 -0.002851
10.93945 11.99898 8.93932 0.014590 0.011771 -0.004551
10.97809 7.81130 7.81017 -0.000638 -0.003264 0.000220
10.69779 8.27005 9.50500 0.001115 -0.000577 -0.000269
12.14938 8.85082 8.66156 -0.003302 -0.000080 -0.001464
14.77944 11.05700 6.17336 0.010546 0.050147 -0.005331
13.78015 9.89716 5.27160 -0.029653 0.008001 -0.039718
13.84608 9.83524 7.04276 -0.050503 0.031887 0.029193
13.16225 13.12848 7.85809 0.000844 0.008441 0.002358
13.21694 12.84832 4.53010 -0.002950 0.007020 0.001629
6.79770 10.73643 9.51631 -0.003073 0.002824 0.000551
6.20533 10.35477 7.18009 -0.002839 0.001208 -0.002950
4.91452 6.72823 10.31819 0.001168 0.000355 0.003619
5.99247 8.64938 11.42439 0.001100 0.001992 -0.001169
8.22757 6.41481 8.23195 0.001644 -0.001828 -0.003106
5.85600 5.78052 8.16309 -0.000866 -0.001590 -0.000460
7.67955 7.57629 5.73526 0.000372 0.002772 -0.003723
6.03153 7.30998 5.64438 0.006326 0.002140 0.002803
3.87004 10.08120 10.44448 0.001413 0.005362 -0.000843
3.19551 9.00960 9.34167 0.007530 0.002122 0.010267
16.97663 7.47758 3.94814 -0.000009 0.004774 0.004415
18.61876 6.94500 4.34365 0.008093 -0.000224 -0.008789
18.22851 5.58873 7.15032 0.011692 0.000376 0.008599
15.08017 8.32749 6.27191 0.037892 -0.055199 -0.021097
15.60316 8.11394 7.95238 0.010761 -0.020062 0.029800
15.13648 6.69976 6.97952 0.035555 -0.051833 0.027087
14.97431 3.78602 3.94509 0.005753 -0.002761 0.002490
14.97586 5.33122 3.06403 -0.003019 -0.002598 0.003271
14.64101 5.30578 4.80604 0.001513 -0.003353 0.002986
17.62007 3.32128 5.74885 0.005764 0.011272 -0.002104
17.57611 4.24031 2.28963 0.006750 0.001292 0.010483
20.06747 9.33554 8.10686 -0.000196 -0.003502 -0.005058
20.35849 9.90296 5.74696 -0.005680 -0.001768 -0.001717
18.31099 13.32645 9.05777 -0.002469 -0.000915 -0.013257
18.64543 11.02586 9.88354 -0.005646 -0.014748 -0.004584
16.73151 12.58898 6.23221 -0.001459 0.002255 -0.004814
18.73326 13.98198 6.38859 -0.004567 -0.009144 -0.011211
18.06689 11.45142 4.02309 -0.048115 -0.061318 -0.050137
19.50413 12.29075 4.10974 0.126941 0.006224 -0.050689
21.36209 11.73600 9.77150 -0.074777 0.080590 -0.030597
21.22912 13.26401 9.09501 -0.069604 -0.102719 0.059884
-----------------------------------------------------------------------------------
total drift: 0.021457 0.041795 0.005476
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4773126061 eV
energy without entropy= -383.5170394125 energy(sigma->0) = -383.49055487
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.673 1.508 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.510 0.017 2.200
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.672 0.962 0.319 1.953
9 0.674 0.964 0.272 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.336 1.965
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.203
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 4.199
25 0.976 2.189 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 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 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 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 313.849
User time (sec): 309.482
System time (sec): 4.367
Elapsed time (sec): 313.992
Maximum memory used (kb): 2935556.
Average memory used (kb): N/A
Minor page faults: 236085
Major page faults: 0
Voluntary context switches: 3471