./iterations/neb0_image05_iter11_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 00:55:25
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 1.86
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 1.09 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 1.86
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 0.376 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 0.496 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 1.50 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 0.414 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 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- 69 1.02 70 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 0.413 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 0.469- 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 1.09
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 1.50
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 0.572 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
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)
0.356652900 0.540554210 0.422742800
0.369267430 0.431570480 0.569166040
0.460611560 0.525884920 0.412071390
0.585300470 0.342148740 0.309203150
0.521627550 0.383601980 0.463019950
0.508457660 0.242419020 0.267642130
0.337586900 0.507515410 0.533746440
0.411689520 0.583116000 0.418387310
0.232311500 0.491173250 0.556408480
0.176701610 0.408123910 0.679750610
0.228336540 0.342419470 0.523862830
0.580616050 0.375513820 0.426257360
0.569352810 0.253082480 0.291244470
0.646904710 0.495511430 0.459765760
0.637971340 0.604289400 0.597239390
0.607481600 0.630221150 0.408062970
0.340882720 0.567798180 0.608993750
0.284651270 0.485604120 0.525809340
0.413507580 0.627050050 0.513699600
0.412144070 0.633750060 0.330533460
0.609276390 0.326575200 0.494203600
0.603130790 0.450712910 0.431105070
0.584645590 0.214413900 0.385496160
0.599076810 0.216034170 0.211384170
0.212736970 0.412417060 0.587879640
0.229532330 0.354888310 0.410306530
0.129178710 0.456464570 0.672566810
0.631358850 0.576527850 0.486827910
0.618569650 0.611035360 0.298085850
0.690676460 0.624046250 0.633602640
0.356224420 0.500124980 0.372691480
0.331712200 0.577662030 0.400713600
0.364654090 0.599957740 0.595953700
0.365936310 0.390564000 0.520679550
0.356593830 0.413499690 0.633665390
0.404985080 0.442537590 0.577440250
0.492653590 0.552800770 0.411578730
0.459347070 0.494851480 0.351474930
0.461541740 0.491814310 0.469441050
0.438737250 0.656414520 0.523866650
0.440566850 0.642413510 0.302008370
0.226595150 0.536817710 0.634416840
0.206850870 0.517737140 0.478673950
0.163818860 0.336406220 0.687877210
0.199748890 0.432465640 0.761622230
0.274247960 0.320741540 0.548797040
0.195201960 0.289029010 0.544209160
0.255986400 0.378810940 0.382356210
0.201053320 0.365494130 0.376299440
0.129004470 0.504065320 0.696306210
0.106516510 0.450473420 0.622772760
0.565885020 0.373878710 0.263195650
0.620624990 0.347250260 0.289580070
0.607610850 0.279460320 0.476684950
0.502739550 0.416254370 0.418257170
0.520096880 0.405706760 0.530076900
0.504543300 0.335062890 0.465266720
0.499142190 0.189307670 0.263006910
0.499196250 0.266557970 0.204272820
0.488034800 0.265285770 0.320402340
0.587335870 0.166063150 0.383260570
0.585870300 0.212016600 0.152644010
0.668918950 0.466777900 0.540475880
0.678610030 0.495153960 0.383145330
0.610349350 0.666329180 0.603857630
0.621502680 0.551288920 0.658898120
0.557706290 0.629454150 0.415457610
0.624442740 0.699113210 0.425880540
0.602204430 0.572496390 0.268128460
0.650208450 0.614540730 0.273900500
0.712012160 0.586881070 0.651390020
0.707581770 0.663100980 0.606393750
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)
0.35665290 0.54055421 0.42274280
0.36926743 0.43157048 0.56916604
0.46061156 0.52588492 0.41207139
0.58530047 0.34214874 0.30920315
0.52162755 0.38360198 0.46301995
0.50845766 0.24241902 0.26764213
0.33758690 0.50751541 0.53374644
0.41168952 0.58311600 0.41838731
0.23231150 0.49117325 0.55640848
0.17670161 0.40812391 0.67975061
0.22833654 0.34241947 0.52386283
0.58061605 0.37551382 0.42625736
0.56935281 0.25308248 0.29124447
0.64690471 0.49551143 0.45976576
0.63797134 0.60428940 0.59723939
0.60748160 0.63022115 0.40806297
0.34088272 0.56779818 0.60899375
0.28465127 0.48560412 0.52580934
0.41350758 0.62705005 0.51369960
0.41214407 0.63375006 0.33053346
0.60927639 0.32657520 0.49420360
0.60313079 0.45071291 0.43110507
0.58464559 0.21441390 0.38549616
0.59907681 0.21603417 0.21138417
0.21273697 0.41241706 0.58787964
0.22953233 0.35488831 0.41030653
0.12917871 0.45646457 0.67256681
0.63135885 0.57652785 0.48682791
0.61856965 0.61103536 0.29808585
0.69067646 0.62404625 0.63360264
0.35622442 0.50012498 0.37269148
0.33171220 0.57766203 0.40071360
0.36465409 0.59995774 0.59595370
0.36593631 0.39056400 0.52067955
0.35659383 0.41349969 0.63366539
0.40498508 0.44253759 0.57744025
0.49265359 0.55280077 0.41157873
0.45934707 0.49485148 0.35147493
0.46154174 0.49181431 0.46944105
0.43873725 0.65641452 0.52386665
0.44056685 0.64241351 0.30200837
0.22659515 0.53681771 0.63441684
0.20685087 0.51773714 0.47867395
0.16381886 0.33640622 0.68787721
0.19974889 0.43246564 0.76162223
0.27424796 0.32074154 0.54879704
0.19520196 0.28902901 0.54420916
0.25598640 0.37881094 0.38235621
0.20105332 0.36549413 0.37629944
0.12900447 0.50406532 0.69630621
0.10651651 0.45047342 0.62277276
0.56588502 0.37387871 0.26319565
0.62062499 0.34725026 0.28958007
0.60761085 0.27946032 0.47668495
0.50273955 0.41625437 0.41825717
0.52009688 0.40570676 0.53007690
0.50454330 0.33506289 0.46526672
0.49914219 0.18930767 0.26300691
0.49919625 0.26655797 0.20427282
0.48803480 0.26528577 0.32040234
0.58733587 0.16606315 0.38326057
0.58587030 0.21201660 0.15264401
0.66891895 0.46677790 0.54047588
0.67861003 0.49515396 0.38314533
0.61034935 0.66632918 0.60385763
0.62150268 0.55128892 0.65889812
0.55770629 0.62945415 0.41545761
0.62444274 0.69911321 0.42588054
0.60220443 0.57249639 0.26812846
0.65020845 0.61454073 0.27390050
0.71201216 0.58688107 0.65139002
0.70758177 0.66310098 0.60639375
position of ions in cartesian coordinates (Angst):
10.69958700 10.81108420 6.34114200
11.07802290 8.63140960 8.53749060
13.81834680 10.51769840 6.18107085
17.55901410 6.84297480 4.63804725
15.64882650 7.67203960 6.94529925
15.25372980 4.84838040 4.01463195
10.12760700 10.15030820 8.00619660
12.35068560 11.66232000 6.27580965
6.96934500 9.82346500 8.34612720
5.30104830 8.16247820 10.19625915
6.85009620 6.84838940 7.85794245
17.41848150 7.51027640 6.39386040
17.08058430 5.06164960 4.36866705
19.40714130 9.91022860 6.89648640
19.13914020 12.08578800 8.95859085
18.22444800 12.60442300 6.12094455
10.22648160 11.35596360 9.13490625
8.53953810 9.71208240 7.88714010
12.40522740 12.54100100 7.70549400
12.36432210 12.67500120 4.95800190
18.27829170 6.53150400 7.41305400
18.09392370 9.01425820 6.46657605
17.53936770 4.28827800 5.78244240
17.97230430 4.32068340 3.17076255
6.38210910 8.24834120 8.81819460
6.88596990 7.09776620 6.15459795
3.87536130 9.12929140 10.08850215
18.94076550 11.53055700 7.30241865
18.55708950 12.22070720 4.47128775
20.72029380 12.48092500 9.50403960
10.68673260 10.00249960 5.59037220
9.95136600 11.55324060 6.01070400
10.93962270 11.99915480 8.93930550
10.97808930 7.81128000 7.81019325
10.69781490 8.26999380 9.50498085
12.14955240 8.85075180 8.66160375
14.77960770 11.05601540 6.17368095
13.78041210 9.89702960 5.27212395
13.84625220 9.83628620 7.04161575
13.16211750 13.12829040 7.85799975
13.21700550 12.84827020 4.53012555
6.79785450 10.73635420 9.51625260
6.20552610 10.35474280 7.18010925
4.91456580 6.72812440 10.31815815
5.99246670 8.64931280 11.42433345
8.22743880 6.41483080 8.23195560
5.85605880 5.78058020 8.16313740
7.67959200 7.57621880 5.73534315
6.03159960 7.30988260 5.64449160
3.87013410 10.08130640 10.44459315
3.19549530 9.00946840 9.34159140
16.97655060 7.47757420 3.94793475
18.61874970 6.94500520 4.34370105
18.22832550 5.58920640 7.15027425
15.08218650 8.32508740 6.27385755
15.60290640 8.11413520 7.95115350
15.13629900 6.70125780 6.97900080
14.97426570 3.78615340 3.94510365
14.97588750 5.33115940 3.06409230
14.64104400 5.30571540 4.80603510
17.62007610 3.32126300 5.74890855
17.57610900 4.24033200 2.28966015
20.06756850 9.33555800 8.10713820
20.35830090 9.90307920 5.74717995
18.31048050 13.32658360 9.05786445
18.64508040 11.02577840 9.88347180
16.73118870 12.58908300 6.23186415
18.73328220 13.98226420 6.38820810
18.06613290 11.44992780 4.02192690
19.50625350 12.29081460 4.10850750
21.36036480 11.73762140 9.77085030
21.22745310 13.26201960 9.09590625
--------------------------------------------------------------------------------------------------------
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 4249 (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) : 0.1619955E+04 (-0.4228601E+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 = 15069.14125924
-Hartree energ DENC = -20586.15632445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88296716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00897221
eigenvalues EBANDS = -932.77150316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.95532318 eV
energy without entropy = 1619.94635097 energy(sigma->0) = 1619.95233244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319710E+04 (-0.1241722E+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 = 15069.14125924
-Hartree energ DENC = -20586.15632445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88296716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04006115
eigenvalues EBANDS = -2252.51236861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.24554666 eV
energy without entropy = 300.20548551 energy(sigma->0) = 300.23219294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6586581E+03 (-0.6551342E+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 = 15069.14125924
-Hartree energ DENC = -20586.15632445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88296716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01617503
eigenvalues EBANDS = -2911.14655214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.41252298 eV
energy without entropy = -358.42869801 energy(sigma->0) = -358.41791466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7498480E+02 (-0.7470810E+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 = 15069.14125924
-Hartree energ DENC = -20586.15632445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88296716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03054275
eigenvalues EBANDS = -2986.14572025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39732337 eV
energy without entropy = -433.42786612 energy(sigma->0) = -433.40750429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1664161E+01 (-0.1661455E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2922898 magnetization
Broyden mixing:
rms(total) = 0.42667E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -20586.15632445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88296716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03075012
eigenvalues EBANDS = -2987.81008902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06148478 eV
energy without entropy = -435.09223489 energy(sigma->0) = -435.07173482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4604982E+02 (-0.1497051E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3994904 magnetization
Broyden mixing:
rms(total) = 0.20848E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.21228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21012.54809574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20885695
PAW double counting = 10134.12102174 -9988.63949507
entropy T*S EENTRO = 0.04512585
eigenvalues EBANDS = -2535.58204582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01166727 eV
energy without entropy = -389.05679312 energy(sigma->0) = -389.02670922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3491653E+01 (-0.1287928E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1026482 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21153.57585441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45171755
PAW double counting = 15059.17431808 -14914.41865674
entropy T*S EENTRO = 0.04564092
eigenvalues EBANDS = -2398.58014460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52001436 eV
energy without entropy = -385.56565529 energy(sigma->0) = -385.53522800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1432747E+01 (-0.2447946E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1991911 magnetization
Broyden mixing:
rms(total) = 0.42895E+00 rms(broyden)= 0.42890E+00
rms(prec ) = 0.44729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.2778 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21223.46811899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40294646
PAW double counting = 17284.73249669 -17140.18633378
entropy T*S EENTRO = 0.01423704
eigenvalues EBANDS = -2330.96545949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08726725 eV
energy without entropy = -384.10150429 energy(sigma->0) = -384.09201293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5680627E+00 (-0.6204136E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1702970 magnetization
Broyden mixing:
rms(total) = 0.97966E-01 rms(broyden)= 0.97894E-01
rms(prec ) = 0.11721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
2.2668 1.0396 1.0396 1.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21304.34568684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61945534
PAW double counting = 18980.36625830 -18836.12342924
entropy T*S EENTRO = 0.02637675
eigenvalues EBANDS = -2253.44514367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51920453 eV
energy without entropy = -383.54558127 energy(sigma->0) = -383.52799677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6184373E-01 (-0.1581363E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1579762 magnetization
Broyden mixing:
rms(total) = 0.72764E-01 rms(broyden)= 0.72706E-01
rms(prec ) = 0.87739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
2.2428 1.3953 1.0439 1.0439 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21326.25113284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19736143
PAW double counting = 19033.27130761 -18888.97634372
entropy T*S EENTRO = 0.04278980
eigenvalues EBANDS = -2232.12430790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45736079 eV
energy without entropy = -383.50015059 energy(sigma->0) = -383.47162406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1687852E-01 (-0.2820404E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1564946 magnetization
Broyden mixing:
rms(total) = 0.62223E-01 rms(broyden)= 0.62114E-01
rms(prec ) = 0.76748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.2329 1.4677 1.0681 1.0681 0.7305 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21337.09510289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40072940
PAW double counting = 19030.86834277 -18886.52628626
entropy T*S EENTRO = 0.04058697
eigenvalues EBANDS = -2221.51171709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44048227 eV
energy without entropy = -383.48106925 energy(sigma->0) = -383.45401126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.7425813E-02 (-0.6567953E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1574045 magnetization
Broyden mixing:
rms(total) = 0.47445E-01 rms(broyden)= 0.47276E-01
rms(prec ) = 0.61172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.2514 2.2514 1.1173 1.1173 0.8767 0.8767 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21345.01813771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55014591
PAW double counting = 19030.68681699 -18886.32062555
entropy T*S EENTRO = 0.04235623
eigenvalues EBANDS = -2213.75657716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43305646 eV
energy without entropy = -383.47541269 energy(sigma->0) = -383.44717520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1317000E-01 (-0.4366100E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1561426 magnetization
Broyden mixing:
rms(total) = 0.39060E-01 rms(broyden)= 0.38929E-01
rms(prec ) = 0.48604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.2448 2.2448 1.1815 1.1815 0.9819 0.8296 0.4334 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21362.78375405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86680738
PAW double counting = 19015.48780164 -18871.06967705
entropy T*S EENTRO = 0.04159771
eigenvalues EBANDS = -2196.34562692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41988646 eV
energy without entropy = -383.46148417 energy(sigma->0) = -383.43375236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1967423E-03 (-0.4145296E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1542142 magnetization
Broyden mixing:
rms(total) = 0.26183E-01 rms(broyden)= 0.26024E-01
rms(prec ) = 0.35480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.9614 2.5656 1.0780 1.0780 0.9612 0.9612 0.8776 0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21367.83687211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95561049
PAW double counting = 19016.33448758 -18871.91304047
entropy T*S EENTRO = 0.04229924
eigenvalues EBANDS = -2191.38553276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42008320 eV
energy without entropy = -383.46238244 energy(sigma->0) = -383.43418295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1745923E-02 (-0.1752697E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1527841 magnetization
Broyden mixing:
rms(total) = 0.28827E-01 rms(broyden)= 0.28726E-01
rms(prec ) = 0.35275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
3.1718 2.5043 1.1758 1.1758 1.1237 1.1237 1.0042 0.6214 0.4972 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21380.63176983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14205974
PAW double counting = 18992.87193342 -18848.42093289
entropy T*S EENTRO = 0.04081440
eigenvalues EBANDS = -2178.80689880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42182912 eV
energy without entropy = -383.46264352 energy(sigma->0) = -383.43543392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1248002E-01 (-0.1826274E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1515162 magnetization
Broyden mixing:
rms(total) = 0.28885E-01 rms(broyden)= 0.28720E-01
rms(prec ) = 0.33397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
3.6748 2.5153 1.9905 1.2222 0.9521 0.9521 1.0243 1.0243 0.5165 0.5165
0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21388.57790846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22076302
PAW double counting = 18984.44306995 -18839.99065587
entropy T*S EENTRO = 0.04226850
eigenvalues EBANDS = -2170.95481111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43430914 eV
energy without entropy = -383.47657764 energy(sigma->0) = -383.44839864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1157711E-01 (-0.1700610E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1508509 magnetization
Broyden mixing:
rms(total) = 0.20576E-01 rms(broyden)= 0.20493E-01
rms(prec ) = 0.23297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
4.1435 2.5176 2.0705 0.9485 0.9485 1.1397 1.1397 0.9615 0.9615 0.5396
0.5396 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21396.78293087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28040941
PAW double counting = 18968.73690468 -18824.28192423
entropy T*S EENTRO = 0.04202493
eigenvalues EBANDS = -2162.82333500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44588625 eV
energy without entropy = -383.48791118 energy(sigma->0) = -383.45989456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5583337E-02 (-0.3010380E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1505500 magnetization
Broyden mixing:
rms(total) = 0.89161E-02 rms(broyden)= 0.88641E-02
rms(prec ) = 0.10513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
4.9558 2.4697 2.2724 1.2851 1.2851 1.0673 1.0673 0.8549 0.8549 0.6742
0.5651 0.5651 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21399.91618483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29795074
PAW double counting = 18964.34299433 -18819.88600596
entropy T*S EENTRO = 0.04107065
eigenvalues EBANDS = -2159.71425935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45146959 eV
energy without entropy = -383.49254024 energy(sigma->0) = -383.46515981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7389191E-02 (-0.8534531E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1511428 magnetization
Broyden mixing:
rms(total) = 0.97221E-02 rms(broyden)= 0.96949E-02
rms(prec ) = 0.11023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
5.5187 2.5053 2.5053 1.2047 1.2047 1.1324 1.1324 1.0071 0.7906 0.7906
0.8074 0.5338 0.5338 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21402.51208770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30259053
PAW double counting = 18963.65109834 -18819.19111375
entropy T*S EENTRO = 0.04073318
eigenvalues EBANDS = -2157.13304422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45885878 eV
energy without entropy = -383.49959196 energy(sigma->0) = -383.47243651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4222353E-02 (-0.3409300E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1509150 magnetization
Broyden mixing:
rms(total) = 0.38940E-02 rms(broyden)= 0.38628E-02
rms(prec ) = 0.48095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
6.0251 2.7522 2.4059 1.4157 1.4157 1.1555 1.0515 1.0515 0.9438 0.9438
0.8381 0.8381 0.5336 0.5336 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21403.62193766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30404572
PAW double counting = 18966.16266465 -18821.70274902
entropy T*S EENTRO = 0.04104731
eigenvalues EBANDS = -2156.02911697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46308114 eV
energy without entropy = -383.50412845 energy(sigma->0) = -383.47676357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6513080E-02 (-0.5049535E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1507920 magnetization
Broyden mixing:
rms(total) = 0.22713E-02 rms(broyden)= 0.22594E-02
rms(prec ) = 0.28682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
6.7243 3.1137 2.3302 1.9873 1.2520 1.2520 1.0716 1.0716 0.9140 0.9140
0.8002 0.8002 0.7720 0.5328 0.5328 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21404.52490586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29431366
PAW double counting = 18969.85616895 -18825.39500681
entropy T*S EENTRO = 0.04076687
eigenvalues EBANDS = -2155.12389585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46959422 eV
energy without entropy = -383.51036109 energy(sigma->0) = -383.48318317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3190417E-02 (-0.1561430E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1507930 magnetization
Broyden mixing:
rms(total) = 0.23272E-02 rms(broyden)= 0.23245E-02
rms(prec ) = 0.26629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
6.9467 3.2494 2.2621 1.9753 1.2722 1.2722 1.0306 1.0306 1.0598 1.0598
0.8536 0.8536 0.8754 0.8754 0.5328 0.5328 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21404.88977098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28749001
PAW double counting = 18971.98689596 -18827.52513167
entropy T*S EENTRO = 0.04079365
eigenvalues EBANDS = -2154.75602644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47278463 eV
energy without entropy = -383.51357828 energy(sigma->0) = -383.48638252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1591436E-02 (-0.8404693E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1507585 magnetization
Broyden mixing:
rms(total) = 0.13278E-02 rms(broyden)= 0.13257E-02
rms(prec ) = 0.16343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
7.4281 3.7774 2.2602 2.2602 1.9234 1.4179 1.0842 1.0842 1.0102 1.0102
0.9717 0.9717 0.8208 0.8208 0.7816 0.5327 0.5327 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.02848629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28522229
PAW double counting = 18971.90226109 -18827.44058492
entropy T*S EENTRO = 0.04076956
eigenvalues EBANDS = -2154.61652264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47437607 eV
energy without entropy = -383.51514563 energy(sigma->0) = -383.48796592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1790352E-02 (-0.8705018E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1507409 magnetization
Broyden mixing:
rms(total) = 0.15537E-02 rms(broyden)= 0.15456E-02
rms(prec ) = 0.17534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
7.8486 4.3071 2.4156 2.4156 1.5181 1.5181 1.0128 1.0128 0.9824 0.9824
1.1119 1.0309 1.0309 0.8233 0.8233 0.7641 0.5327 0.5327 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.13056240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28156947
PAW double counting = 18972.04260291 -18827.58118436
entropy T*S EENTRO = 0.04086303
eigenvalues EBANDS = -2154.51241989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47616642 eV
energy without entropy = -383.51702945 energy(sigma->0) = -383.48978743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4480309E-03 (-0.1440083E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1507081 magnetization
Broyden mixing:
rms(total) = 0.71848E-03 rms(broyden)= 0.71685E-03
rms(prec ) = 0.82470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
8.2584 4.5898 2.5556 2.5556 1.7780 1.7780 1.1028 1.1028 1.1433 1.1433
1.0350 1.0350 1.0096 0.8152 0.8152 0.8001 0.8001 0.5327 0.5327 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.18329496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28116311
PAW double counting = 18972.56739549 -18828.10603260
entropy T*S EENTRO = 0.04078397
eigenvalues EBANDS = -2154.45959429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47661445 eV
energy without entropy = -383.51739842 energy(sigma->0) = -383.49020911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4312730E-03 (-0.2488172E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1507353 magnetization
Broyden mixing:
rms(total) = 0.53671E-03 rms(broyden)= 0.53366E-03
rms(prec ) = 0.60800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
8.4144 4.9577 2.6595 2.6595 1.6604 1.6604 1.0782 1.0782 1.2121 1.2121
1.0578 1.0578 1.0723 0.8398 0.8398 0.8283 0.8283 0.3172 0.5327 0.5327
0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.19601420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28050616
PAW double counting = 18971.88681055 -18827.42537542
entropy T*S EENTRO = 0.04073654
eigenvalues EBANDS = -2154.44667418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47704572 eV
energy without entropy = -383.51778227 energy(sigma->0) = -383.49062457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1235843E-03 (-0.4310915E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1507139 magnetization
Broyden mixing:
rms(total) = 0.38137E-03 rms(broyden)= 0.38113E-03
rms(prec ) = 0.43134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
8.4453 4.9771 2.6249 2.6249 1.7854 1.7854 1.0727 1.0727 1.1432 1.1432
1.1276 1.1276 0.3172 0.9563 0.9563 0.5327 0.5327 0.8147 0.8147 0.8471
0.8471 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.20180678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28076645
PAW double counting = 18971.77760019 -18827.31626831
entropy T*S EENTRO = 0.04073359
eigenvalues EBANDS = -2154.44115929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47716931 eV
energy without entropy = -383.51790290 energy(sigma->0) = -383.49074717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5146696E-04 (-0.1569228E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506885 magnetization
Broyden mixing:
rms(total) = 0.30841E-03 rms(broyden)= 0.30830E-03
rms(prec ) = 0.35874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
8.6211 5.2225 2.8732 2.7028 2.0524 2.0524 1.3008 1.3008 1.0918 1.0918
1.1935 1.1935 0.3172 0.5327 0.5327 1.0534 0.9557 0.9557 0.8390 0.8390
0.8792 0.8792 0.7563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.20407875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28084897
PAW double counting = 18971.79019224 -18827.32893585
entropy T*S EENTRO = 0.04072843
eigenvalues EBANDS = -2154.43894065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47722078 eV
energy without entropy = -383.51794921 energy(sigma->0) = -383.49079692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1061196E-03 (-0.3600934E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506844 magnetization
Broyden mixing:
rms(total) = 0.16578E-03 rms(broyden)= 0.16494E-03
rms(prec ) = 0.18992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
8.8187 5.6247 3.2384 2.4022 2.4022 1.4541 1.4541 1.5452 1.0914 1.0914
1.2276 1.2276 1.1062 1.1062 0.3172 0.5327 0.5327 0.8370 0.8370 0.9550
0.9550 0.8685 0.8685 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.20895407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28103122
PAW double counting = 18971.48374194 -18827.02252290
entropy T*S EENTRO = 0.04072757
eigenvalues EBANDS = -2154.43431549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47732690 eV
energy without entropy = -383.51805447 energy(sigma->0) = -383.49090275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2423942E-04 (-0.1550998E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506899 magnetization
Broyden mixing:
rms(total) = 0.93377E-04 rms(broyden)= 0.92975E-04
rms(prec ) = 0.11243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
8.8571 5.7901 3.4323 2.3995 2.3995 1.3818 1.3818 1.5066 1.5066 1.0886
1.0886 1.2775 1.2775 0.3172 1.0083 1.0083 0.9566 0.9566 0.8325 0.8325
0.5327 0.5327 0.8156 0.8156 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.20482343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28098247
PAW double counting = 18971.51186014 -18827.05063758
entropy T*S EENTRO = 0.04071875
eigenvalues EBANDS = -2154.43841632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47735113 eV
energy without entropy = -383.51806989 energy(sigma->0) = -383.49092405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1701847E-04 (-0.6598541E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1506922 magnetization
Broyden mixing:
rms(total) = 0.63200E-04 rms(broyden)= 0.63094E-04
rms(prec ) = 0.78658E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
8.9203 6.2679 3.9606 2.5457 2.5457 1.5170 1.5170 1.7896 1.7896 1.0914
1.0914 1.1741 1.1741 0.3172 1.1347 1.0673 1.0673 0.5327 0.5327 0.8421
0.8421 0.8801 0.8801 0.8638 0.8638 0.7644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.19952352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28093966
PAW double counting = 18971.54986266 -18827.08858997
entropy T*S EENTRO = 0.04070821
eigenvalues EBANDS = -2154.44373003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47736815 eV
energy without entropy = -383.51807637 energy(sigma->0) = -383.49093756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1501904E-04 (-0.6051467E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1506897 magnetization
Broyden mixing:
rms(total) = 0.50934E-04 rms(broyden)= 0.50912E-04
rms(prec ) = 0.60052E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
9.0402 6.6831 4.4625 2.8197 2.4016 1.8579 1.7241 1.7241 1.4608 1.4608
1.0898 1.0898 1.2864 1.2864 0.3172 0.5327 0.5327 0.8362 0.8362 1.0015
1.0015 0.9963 0.9963 0.8656 0.8656 0.8925 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.19389126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28091119
PAW double counting = 18971.61364836 -18827.15235806
entropy T*S EENTRO = 0.04070031
eigenvalues EBANDS = -2154.44935855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47738317 eV
energy without entropy = -383.51808348 energy(sigma->0) = -383.49094994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7415936E-05 (-0.3898698E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1506897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15069.14125924
-Hartree energ DENC = -21405.19040141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28089692
PAW double counting = 18971.65041033 -18827.18911730
entropy T*S EENTRO = 0.04069542
eigenvalues EBANDS = -2154.45283938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47739059 eV
energy without entropy = -383.51808601 energy(sigma->0) = -383.49095573
--------------------------------------------------------------------------------------------------------
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 -57.6051 2 -57.5323 3 -57.8843 4 -57.7024 5 -57.5789
6 -58.0358 7 -93.1782 8 -93.4472 9 -93.2953 10 -93.0166
11 -92.9687 12 -93.2271 13 -93.5998 14 -93.2908 15 -93.0279
16 -93.1684 17 -79.4769 18 -79.9189 19 -80.4032 20 -80.1516
21 -79.5497 22 -79.9258 23 -80.5106 24 -80.2885 25 -72.1815
26 -72.3643 27 -72.5083 28 -72.1520 29 -72.6198 30 -72.4016
31 -41.7138 32 -41.6367 33 -43.5321 34 -41.3438 35 -41.2900
36 -41.3713 37 -41.7084 38 -41.7625 39 -41.6941 40 -44.7521
41 -44.5786 42 -40.0563 43 -39.9590 44 -40.0186 45 -40.0163
46 -39.9274 47 -40.0027 48 -43.0773 49 -43.0920 50 -43.2020
51 -43.2157 52 -41.8326 53 -41.7342 54 -43.6304 55 -41.4906
56 -41.4190 57 -41.4832 58 -41.8188 59 -41.8730 60 -41.8065
61 -44.8187 62 -44.7199 63 -40.0566 64 -40.0194 65 -40.0855
66 -40.0513 67 -40.1350 68 -40.1460 69 -43.3130 70 -43.2912
71 -43.1372 72 -43.1483
E-fermi : -5.3547 XC(G=0): -1.0356 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0694 2.00000
2 -24.9198 2.00000
3 -24.5045 2.00000
4 -24.4148 2.00000
5 -24.2597 2.00000
6 -24.2094 2.00000
7 -23.7323 2.00000
8 -23.6847 2.00000
9 -20.8033 2.00000
10 -20.6904 2.00000
11 -20.5677 2.00000
12 -20.5069 2.00000
13 -19.8056 2.00000
14 -19.7381 2.00000
15 -17.3436 2.00000
16 -17.2478 2.00000
17 -16.8735 2.00000
18 -16.7349 2.00000
19 -16.4464 2.00000
20 -16.3424 2.00000
21 -13.7462 2.00000
22 -13.7378 2.00000
23 -13.4624 2.00000
24 -13.3346 2.00000
25 -13.0125 2.00000
26 -12.9808 2.00000
27 -12.5404 2.00000
28 -12.4178 2.00000
29 -12.4109 2.00000
30 -12.3397 2.00000
31 -11.8227 2.00000
32 -11.7646 2.00000
33 -11.6931 2.00000
34 -11.6183 2.00000
35 -11.5492 2.00000
36 -11.4891 2.00000
37 -10.7239 2.00000
38 -10.6429 2.00000
39 -10.3236 2.00000
40 -10.2752 2.00000
41 -10.0636 2.00000
42 -9.9931 2.00000
43 -9.8883 2.00000
44 -9.8225 2.00000
45 -9.8110 2.00000
46 -9.7946 2.00000
47 -9.7239 2.00000
48 -9.6468 2.00000
49 -9.5292 2.00000
50 -9.4993 2.00000
51 -9.3923 2.00000
52 -9.3469 2.00000
53 -9.2508 2.00000
54 -9.1847 2.00000
55 -9.1602 2.00000
56 -9.1122 2.00000
57 -8.8467 2.00000
58 -8.8164 2.00000
59 -8.7565 2.00000
60 -8.6931 2.00000
61 -8.6363 2.00000
62 -8.4901 2.00000
63 -8.3174 2.00000
64 -8.2660 2.00000
65 -8.2283 2.00000
66 -8.1506 2.00000
67 -8.0342 2.00000
68 -8.0066 2.00000
69 -7.8550 2.00000
70 -7.7900 2.00000
71 -7.7384 2.00000
72 -7.5702 2.00000
73 -7.4801 2.00000
74 -7.3946 2.00000
75 -7.3207 2.00000
76 -7.2645 2.00000
77 -7.2112 2.00000
78 -7.1380 2.00000
79 -7.0776 2.00000
80 -7.0245 2.00000
81 -6.8827 2.00000
82 -6.8415 2.00000
83 -6.7326 2.00000
84 -6.6390 2.00000
85 -6.2695 2.00000
86 -6.2645 2.00000
87 -6.0427 2.00001
88 -6.0300 2.00002
89 -5.8036 2.00672
90 -5.5808 2.06780
91 -5.5395 2.03061
92 -5.4879 1.89484
93 -0.9412 -0.00000
94 -0.7124 -0.00000
95 -0.5566 -0.00000
96 -0.4736 -0.00000
97 -0.2968 -0.00000
98 -0.2747 -0.00000
99 -0.1117 -0.00000
100 -0.0356 -0.00000
101 0.0413 0.00000
102 0.1908 0.00000
103 0.2148 0.00000
104 0.2409 0.00000
105 0.2899 0.00000
106 0.3501 0.00000
107 0.4099 0.00000
108 0.4263 0.00000
109 0.4805 0.00000
110 0.4957 0.00000
111 0.5298 0.00000
112 0.5783 0.00000
113 0.6129 0.00000
114 0.6668 0.00000
115 0.7084 0.00000
116 0.7158 0.00000
117 0.7455 0.00000
118 0.7760 0.00000
119 0.8228 0.00000
120 0.8416 0.00000
121 0.8568 0.00000
122 0.8843 0.00000
123 0.9153 0.00000
124 0.9282 0.00000
125 0.9946 0.00000
126 1.0195 0.00000
127 1.0611 0.00000
128 1.0699 0.00000
129 1.0912 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 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 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 -18.665 -0.008 0.010
0.010 0.014 0.004 8.440 0.002 -0.008 -18.651 -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
7.271 -3.083 0.020 -0.194 -0.116 0.003 -0.030 -0.018
-3.083 1.333 -0.014 0.156 0.085 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -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 3079.14683 5608.01646 6381.96563 1066.61765 1074.37903 -930.92178
Hartree 5148.65827 7634.64307 8621.87880 841.98718 910.95841 -888.34805
E(xc) -724.19189 -723.68974 -724.23210 0.67454 0.40654 0.01093
Local -10208.38349-15205.09808-17008.60895 -1866.14764 -1972.23263 1831.90562
n-local -63.35309 -63.74342 -66.44811 0.33890 0.47335 1.14808
augment 10.05905 9.32101 11.91667 -2.14769 -0.58773 -0.50744
Kinetic 2734.71305 2717.63450 2759.47433 -41.94533 -13.50466 -12.99479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5885322 -10.1534626 -11.2909848 -0.6224036 -0.1076840 0.2925805
in kB -1.8849674 -1.8075164 -2.0100178 -0.1108001 -0.0191699 0.0520851
external PRESSURE = -1.9008338 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
-----------------------------------------------------------------------------------------------
0.924E+02 -.167E+02 0.116E+03 -.910E+02 0.165E+02 -.113E+03 -.138E+01 0.215E+00 -.339E+01 0.690E-04 0.233E-04 -.361E-04
-.229E+02 0.127E+03 -.796E+02 0.212E+02 -.124E+03 0.788E+02 0.173E+01 -.246E+01 0.778E+00 0.509E-04 -.344E-04 0.212E-04
-.382E+02 0.394E+01 0.445E+02 0.359E+02 -.206E+01 -.441E+02 0.238E+01 -.191E+01 -.448E+00 0.261E-04 0.534E-04 -.472E-04
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0.759E+02 0.500E+02 -.671E+02 -.729E+02 -.501E+02 0.662E+02 -.302E+01 0.106E+00 0.881E+00 -.400E-04 0.102E-04 0.193E-04
0.117E+03 0.918E+02 0.740E+02 -.114E+03 -.916E+02 -.732E+02 -.294E+01 -.208E+00 -.838E+00 -.909E-05 0.384E-04 0.338E-04
0.144E+02 0.214E+02 -.319E+01 -.107E+02 -.215E+02 0.314E+01 -.364E+01 0.136E+00 0.571E-01 -.211E-03 -.997E-04 -.816E-04
0.114E+02 -.285E+02 0.580E+02 -.106E+02 0.250E+02 -.589E+02 -.826E+00 0.346E+01 0.887E+00 0.687E-04 0.837E-05 -.873E-04
0.176E+03 -.127E+03 -.127E+02 -.179E+03 0.129E+03 0.133E+02 0.228E+01 -.205E+01 -.589E+00 0.291E-03 0.108E-05 -.983E-04
0.928E+02 0.761E+02 -.135E+03 -.932E+02 -.770E+02 0.137E+03 0.377E+00 0.881E+00 -.222E+01 -.874E-04 0.838E-04 -.142E-04
0.638E+02 0.184E+03 -.165E+02 -.633E+02 -.186E+03 0.158E+02 -.543E+00 0.236E+01 0.696E+00 0.456E-04 0.264E-04 -.560E-04
-.473E+01 0.381E+02 0.773E+01 0.232E+01 -.406E+02 -.783E+01 0.248E+01 0.248E+01 0.984E-01 0.767E-04 0.125E-03 0.167E-04
0.115E+02 0.535E+02 0.778E+02 -.139E+02 -.515E+02 -.788E+02 0.246E+01 -.200E+01 0.923E+00 -.404E-04 0.339E-05 0.222E-04
-.233E+03 0.121E+02 -.188E+02 0.237E+03 -.121E+02 0.196E+02 -.336E+01 -.202E-01 -.846E+00 -.166E-03 0.307E-04 -.167E-03
-.162E+02 -.759E+02 -.133E+03 0.154E+02 0.764E+02 0.136E+03 0.724E+00 -.514E+00 -.236E+01 -.307E-03 -.777E-04 -.298E-03
-.122E+02 -.179E+03 0.186E+02 0.114E+02 0.180E+03 -.195E+02 0.756E+00 -.156E+01 0.763E+00 -.313E-04 -.200E-04 -.145E-03
0.113E+03 -.187E+03 -.278E+03 -.138E+03 0.186E+03 0.306E+03 0.251E+02 0.152E+01 -.286E+02 0.166E-03 0.837E-04 -.269E-04
0.148E+03 -.371E+01 0.473E+02 -.147E+03 -.618E+01 -.582E+02 -.103E+01 0.990E+01 0.110E+02 0.107E-03 -.758E-04 -.102E-03
-.602E+01 -.254E+03 -.163E+03 -.231E+02 0.246E+03 0.181E+03 0.291E+02 0.801E+01 -.174E+02 0.166E-03 0.645E-04 -.438E-04
0.852E+02 -.236E+03 0.243E+03 -.121E+03 0.247E+03 -.250E+03 0.355E+02 -.117E+02 0.737E+01 0.120E-03 -.394E-04 0.274E-04
-.227E+03 0.145E+03 -.255E+03 0.245E+03 -.128E+03 0.284E+03 -.179E+02 -.173E+02 -.291E+02 0.473E-05 -.759E-04 0.713E-04
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-.979E+02 0.257E+03 -.139E+03 0.103E+03 -.232E+03 0.164E+03 -.481E+01 -.246E+02 -.250E+02 -.238E-04 -.435E-04 0.898E-04
-.205E+03 0.184E+03 0.206E+03 0.239E+03 -.195E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 -.414E-04 0.254E-04 0.211E-04
0.131E+03 0.637E+02 -.546E+02 -.130E+03 -.652E+02 0.552E+02 -.293E+00 0.156E+01 -.629E+00 -.120E-04 0.293E-04 -.288E-04
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.148E+03 -.158E+03 -.236E+01 0.152E+02 -.264E+01 0.928E-05 0.276E-04 -.494E-05
0.210E+03 -.305E+02 -.701E+02 -.209E+03 0.209E+02 0.794E+02 -.313E+00 0.960E+01 -.931E+01 -.387E-04 0.192E-04 -.306E-04
-.113E+03 -.980E+02 -.415E+02 0.113E+03 0.987E+02 0.417E+02 -.592E+00 -.774E+00 -.145E+00 -.164E-03 0.300E-04 -.325E-03
-.846E+02 -.131E+03 0.178E+03 0.767E+02 0.144E+03 -.178E+03 0.787E+01 -.135E+02 -.199E+00 -.613E-04 0.480E-04 -.161E-03
-.175E+03 -.935E+02 -.126E+03 0.165E+03 0.974E+02 0.136E+03 0.102E+02 -.384E+01 -.108E+02 -.107E-03 -.599E-04 -.255E-03
0.209E+02 0.431E+02 0.690E+02 -.210E+02 -.470E+02 -.726E+02 0.115E+00 0.384E+01 0.360E+01 0.176E-04 -.194E-05 -.126E-04
0.661E+02 -.539E+02 0.447E+02 -.697E+02 0.574E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.142E-04 0.643E-05 -.287E-05
-.385E+02 -.851E+02 -.290E+02 0.443E+02 0.905E+02 0.275E+02 -.580E+01 -.539E+01 0.143E+01 0.697E-04 0.518E-04 -.148E-04
0.331E+01 0.721E+02 0.264E+02 -.379E+01 -.762E+02 -.300E+02 0.483E+00 0.404E+01 0.350E+01 0.102E-04 -.245E-04 -.118E-04
0.130E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.771E+02 0.185E+01 0.179E+01 -.474E+01 0.484E-05 -.188E-04 0.342E-04
-.520E+02 0.155E+02 -.315E+02 0.572E+02 -.145E+02 0.322E+02 -.522E+01 -.102E+01 -.652E+00 0.442E-04 0.251E-05 0.109E-04
-.498E+02 -.352E+02 0.787E+01 0.545E+02 0.378E+02 -.789E+01 -.472E+01 -.255E+01 0.113E-01 0.200E-04 0.223E-04 -.150E-04
0.248E+01 0.320E+02 0.660E+02 -.268E+01 -.350E+02 -.704E+02 0.157E+00 0.303E+01 0.441E+01 0.795E-05 0.751E-05 -.202E-04
-.596E+01 0.323E+02 -.431E+02 0.610E+01 -.356E+02 0.474E+02 -.196E+00 0.340E+01 -.426E+01 0.387E-05 0.311E-05 0.441E-05
-.719E+02 -.920E+02 -.362E+02 0.783E+02 0.971E+02 0.377E+02 -.637E+01 -.510E+01 -.150E+01 0.674E-04 0.419E-04 0.283E-05
-.720E+02 -.485E+02 0.715E+02 0.792E+02 0.501E+02 -.754E+02 -.717E+01 -.163E+01 0.384E+01 0.139E-04 -.128E-04 0.116E-04
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.404E+02 0.307E+00 -.192E+01 -.241E+01 0.860E-05 0.100E-04 0.391E-05
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 0.335E-05 0.528E-06 -.551E-05
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.284E+00 0.372E-05 0.115E-04 -.528E-05
0.256E+01 -.330E+01 -.555E+02 -.112E+01 0.430E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.765E-05 0.722E-05 0.254E-05
-.180E+02 0.495E+02 -.140E+02 0.209E+02 -.504E+02 0.148E+02 -.284E+01 0.908E+00 -.781E+00 0.267E-04 0.832E-08 0.433E-05
0.399E+02 0.565E+02 -.511E+01 -.419E+02 -.588E+02 0.573E+01 0.205E+01 0.225E+01 -.630E+00 0.520E-05 0.423E-05 -.452E-05
-.347E+02 -.107E+02 0.612E+02 0.403E+02 0.140E+02 -.642E+02 -.566E+01 -.329E+01 0.300E+01 -.169E-04 -.722E-05 0.163E-04
0.838E+02 0.133E+01 0.624E+02 -.898E+02 0.683E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.344E-04 -.231E-06 0.213E-04
0.338E+02 -.777E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.665E-01 -.673E+01 -.262E+01 -.550E-05 -.658E-04 -.370E-04
0.838E+02 0.419E+01 0.468E+02 -.886E+02 -.508E+01 -.520E+02 0.486E+01 0.893E+00 0.523E+01 0.437E-04 0.189E-04 0.454E-04
0.186E+02 -.344E+02 0.681E+02 -.213E+02 0.375E+02 -.714E+02 0.273E+01 -.305E+01 0.329E+01 -.138E-04 0.358E-04 -.159E-04
-.834E+02 -.462E+01 0.440E+02 0.885E+02 0.513E+01 -.455E+02 -.506E+01 -.511E+00 0.144E+01 0.146E-04 0.203E-04 -.271E-05
-.318E+02 0.101E+03 -.195E+02 0.316E+02 -.109E+03 0.175E+02 0.285E+00 0.781E+01 0.200E+01 -.212E-05 0.461E-05 0.172E-04
0.370E+02 -.152E+02 0.304E+02 -.399E+02 0.185E+02 -.338E+02 0.286E+01 -.329E+01 0.331E+01 -.216E-04 0.327E-04 -.269E-04
0.120E+02 -.848E+01 -.749E+02 -.122E+02 0.106E+02 0.799E+02 0.236E+00 -.216E+01 -.493E+01 -.931E-05 0.141E-04 0.406E-04
0.444E+02 0.627E+02 -.200E+02 -.470E+02 -.675E+02 0.202E+02 0.255E+01 0.474E+01 -.215E+00 -.234E-04 -.367E-04 0.126E-04
0.371E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.338E+00 0.111E-04 0.365E-04 0.122E-04
0.359E+02 -.720E+01 0.681E+02 -.373E+02 0.954E+01 -.727E+02 0.142E+01 -.233E+01 0.460E+01 0.526E-05 0.525E-05 0.267E-04
0.577E+02 0.389E+01 -.235E+02 -.608E+02 -.167E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.118E-04 0.698E-06 -.498E-05
-.219E+02 0.127E+03 -.137E+02 0.227E+02 -.135E+03 0.136E+02 -.779E+00 0.825E+01 0.879E-01 -.257E-05 0.392E-05 0.153E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.810E+00 0.763E+01 -.486E-05 0.585E-05 0.702E-05
-.571E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.125E+01 -.248E+01 -.152E-04 -.202E-04 -.297E-04
-.698E+02 0.193E+01 0.335E+02 0.717E+02 -.195E+01 -.358E+02 -.197E+01 0.177E-01 0.237E+01 -.189E-04 0.180E-04 -.326E-04
0.113E+02 -.516E+02 -.265E+02 -.129E+02 0.541E+02 0.267E+02 0.169E+01 -.253E+01 -.271E+00 -.560E-04 0.636E-05 -.498E-04
0.121E+01 0.139E+02 -.521E+02 -.224E+01 -.161E+02 0.540E+02 0.104E+01 0.218E+01 -.194E+01 -.508E-04 -.244E-04 -.239E-04
0.250E+02 -.350E+02 0.148E+01 -.280E+02 0.349E+02 -.125E+01 0.298E+01 0.893E-02 -.229E+00 0.736E-05 0.651E-05 -.337E-04
-.230E+02 -.647E+02 0.755E+00 0.240E+02 0.675E+02 -.224E+00 -.102E+01 -.286E+01 -.533E+00 -.275E-04 -.179E-04 -.478E-04
0.189E+02 0.327E+02 0.660E+02 -.224E+02 -.380E+02 -.692E+02 0.351E+01 0.536E+01 0.322E+01 -.214E-05 0.192E-04 -.928E-05
-.894E+02 -.249E+02 0.533E+02 0.960E+02 0.254E+02 -.559E+02 -.665E+01 -.579E+00 0.261E+01 -.280E-04 0.554E-06 -.880E-05
-.786E+02 0.417E+02 -.380E+02 0.832E+02 -.470E+02 0.400E+02 -.451E+01 0.525E+01 -.200E+01 0.486E-04 -.941E-04 -.872E-05
-.674E+02 -.730E+02 0.137E+02 0.710E+02 0.786E+02 -.165E+02 -.357E+01 -.558E+01 0.280E+01 0.287E-04 0.749E-04 -.881E-04
-----------------------------------------------------------------------------------------------
-.424E+02 0.220E+02 0.929E+02 0.426E-13 0.611E-12 -.504E-12 0.424E+02 -.219E+02 -.929E+02 0.189E-04 0.563E-03 -.207E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69959 10.81108 6.34114 -0.015912 0.009491 -0.006632
11.07802 8.63141 8.53749 -0.003193 -0.000509 -0.001800
13.81835 10.51770 6.18107 0.060180 -0.031397 -0.011136
17.55901 6.84297 4.63805 0.009852 -0.003238 -0.009587
15.64883 7.67204 6.94530 -0.014454 -0.025377 0.016199
15.25373 4.84838 4.01463 0.003234 -0.001663 0.002115
10.12761 10.15031 8.00620 -0.007576 0.002607 0.008478
12.35069 11.66232 6.27581 -0.019870 0.009544 -0.003866
6.96935 9.82347 8.34613 0.000056 -0.009483 0.002320
5.30105 8.16248 10.19626 -0.003202 0.000655 -0.005899
6.85010 6.84839 7.85794 -0.004814 0.009796 0.008967
17.41848 7.51028 6.39386 0.071978 -0.029805 -0.004843
17.08058 5.06165 4.36867 0.004258 -0.013274 -0.000396
19.40714 9.91023 6.89649 -0.010128 -0.024007 0.016498
19.13914 12.08579 8.95859 -0.075504 -0.016003 0.014747
18.22445 12.60442 6.12094 -0.013516 -0.001792 -0.076193
10.22648 11.35596 9.13491 -0.005308 -0.002512 0.002444
8.53954 9.71208 7.88714 0.023872 0.005265 -0.004370
12.40523 12.54100 7.70549 -0.026761 0.036588 0.023584
12.36432 12.67500 4.95800 -0.042311 0.062919 -0.031684
18.27829 6.53150 7.41305 0.058492 -0.024905 0.009198
18.09392 9.01426 6.46658 0.005187 0.003985 0.003103
17.53937 4.28828 5.78244 0.002059 -0.000435 0.000187
17.97230 4.32068 3.17076 -0.003585 0.004044 -0.006401
6.38211 8.24834 8.81819 -0.003463 0.006117 0.000063
6.88597 7.09777 6.15460 -0.004172 0.001505 -0.000301
3.87536 9.12929 10.08850 0.005099 -0.003795 -0.001138
18.94077 11.53056 7.30242 0.009887 0.006143 0.005665
18.55709 12.22071 4.47129 0.005843 -0.036093 0.019912
20.72029 12.48092 9.50404 0.015289 0.022701 0.024585
10.68673 10.00250 5.59037 0.007769 0.005636 0.000329
9.95137 11.55324 6.01070 -0.029801 -0.000876 -0.002773
10.93962 11.99915 8.93931 0.001659 -0.000783 -0.002033
10.97809 7.81128 7.81019 0.000020 -0.002650 0.000931
10.69781 8.26999 9.50498 0.000923 -0.000971 0.001287
12.14955 8.85075 8.66160 -0.005455 0.000123 -0.001951
14.77961 11.05602 6.17368 -0.014454 0.055456 -0.007105
13.78041 9.89703 5.27212 -0.039366 0.033046 -0.019001
13.84625 9.83629 7.04162 -0.062732 0.033426 0.039086
13.16212 13.12829 7.85800 0.003571 0.009810 0.002495
13.21701 12.84827 4.53013 -0.000502 0.006413 0.001508
6.79785 10.73635 9.51625 -0.005311 0.003041 0.001691
6.20553 10.35474 7.18011 -0.007927 0.002410 -0.005442
4.91457 6.72812 10.31816 0.001303 0.003171 0.004568
5.99247 8.64931 11.42433 0.003639 0.004140 0.002863
8.22744 6.41483 8.23196 0.005257 -0.003062 -0.002979
5.85606 5.78058 8.16314 -0.001557 -0.003337 -0.001336
7.67959 7.57622 5.73534 0.000893 0.003384 -0.005479
6.03160 7.30988 5.64449 -0.001448 0.004408 -0.002818
3.87013 10.08131 10.44459 -0.000445 0.001880 -0.003745
3.19550 9.00947 9.34159 0.005520 0.003291 0.008276
16.97655 7.47757 3.94793 0.002219 0.002802 0.006629
18.61875 6.94501 4.34370 0.001085 0.000319 -0.003617
18.22833 5.58921 7.15027 0.010493 -0.011886 0.004695
15.08219 8.32509 6.27386 -0.003926 -0.000389 -0.079584
15.60291 8.11414 7.95115 0.016901 -0.021559 0.043668
15.13630 6.70126 6.97900 0.021382 -0.099818 0.031852
14.97427 3.78615 3.94510 0.006225 -0.005264 0.002384
14.97589 5.33116 3.06409 -0.004751 -0.000321 -0.000221
14.64104 5.30572 4.80604 -0.000460 -0.001781 0.004376
17.62008 3.32126 5.74891 0.005639 0.009485 -0.003912
17.57611 4.24033 2.28966 0.005066 0.001114 0.006436
20.06757 9.33556 8.10714 -0.003464 0.002102 -0.012818
20.35830 9.90308 5.74718 0.002819 -0.002234 -0.011325
18.31048 13.32658 9.05786 0.015264 -0.014090 -0.015578
18.64508 11.02578 9.88347 0.008573 0.001971 -0.017855
16.73119 12.58908 6.23186 0.004033 0.003028 0.003789
18.73328 13.98226 6.38821 -0.002953 -0.008814 -0.001741
18.06613 11.44993 4.02193 0.006293 0.031921 0.014883
19.50625 12.29081 4.10851 -0.025126 -0.001228 0.017056
21.36036 11.73762 9.77085 0.027919 -0.023659 0.010149
21.22745 13.26202 9.09591 0.023695 0.023274 -0.001457
-----------------------------------------------------------------------------------
total drift: 0.020038 0.044074 0.010482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4773905880 eV
energy without entropy= -383.5180860074 energy(sigma->0) = -383.49095573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.509 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.964 0.320 1.957
9 0.675 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.962 0.336 1.966
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.982 0.239 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
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 2.237 0.014 3.213
28 0.974 2.200 0.006 3.179
29 0.963 2.233 0.014 3.210
30 0.963 2.239 0.014 3.216
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 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.04 91.94
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): 303.231
User time (sec): 298.467
System time (sec): 4.764
Elapsed time (sec): 303.354
Maximum memory used (kb): 2883676.
Average memory used (kb): N/A
Minor page faults: 261548
Major page faults: 0
Voluntary context switches: 3530