iterations/neb0_image03_iter52_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:59:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 18 1.65 17 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.573 0.365 0.571- 68 1.49 67 1.49 28 1.76 29 1.76
17 0.274 0.523 0.173- 33 0.98 7 1.66
18 0.302 0.512 0.343- 7 1.65 9 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.67
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.659- 70 0.99 69 0.99 16 1.76
30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.72
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.49
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.468 0.578 0.412- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.542 0.471- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.414 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.673- 29 0.99
70 0.635 0.356 0.672- 29 0.99
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.380- 30 1.03
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)
0.207965040 0.528200290 0.313920060
0.259584080 0.397665740 0.265891790
0.129526520 0.457111170 0.215327170
0.653039970 0.638138330 0.498365420
0.557007670 0.579955780 0.502574290
0.602533710 0.774901620 0.498059510
0.261792630 0.490853830 0.272317730
0.161291140 0.536613420 0.233136400
0.353301190 0.540686720 0.348831480
0.441868440 0.475417660 0.347598530
0.367584130 0.423239820 0.472962940
0.613493400 0.574296050 0.451442340
0.650302340 0.724557560 0.453308410
0.643344970 0.421392170 0.447511080
0.578397080 0.319867750 0.376762650
0.572656020 0.365244130 0.570693560
0.273979710 0.522590200 0.173373890
0.301804290 0.511551570 0.342589460
0.185671630 0.562653290 0.138828320
0.126081080 0.597634240 0.261090230
0.609550470 0.582610660 0.342054190
0.633506660 0.499505120 0.475016370
0.646784920 0.713271360 0.342949270
0.697805830 0.766384760 0.469371480
0.387871400 0.477636220 0.390260400
0.338200790 0.460717000 0.558422980
0.462701700 0.555822850 0.351891960
0.597936810 0.369109370 0.465135100
0.609249360 0.384897310 0.658884170
0.612611010 0.257319410 0.338392440
0.196290210 0.499785130 0.372526380
0.215883580 0.579104390 0.337766480
0.248872080 0.544305370 0.143438730
0.254324050 0.374454280 0.331509440
0.291266360 0.378573480 0.239077300
0.232817370 0.381016820 0.220925240
0.103066180 0.463596740 0.165221280
0.113842660 0.439642960 0.277510260
0.151717630 0.416984510 0.191837010
0.167001460 0.585795960 0.095995940
0.097591190 0.585029950 0.286398930
0.369781140 0.560901910 0.259404740
0.351986810 0.599269930 0.410091870
0.466316360 0.423821550 0.400605500
0.443974480 0.457118890 0.251319650
0.336157510 0.374044460 0.432428420
0.407100470 0.388869510 0.511928000
0.306662130 0.477323990 0.546941460
0.354118940 0.491766850 0.602092680
0.487145310 0.569636830 0.308578290
0.467625090 0.578190160 0.412018280
0.648614020 0.639352750 0.571370380
0.687168210 0.619819100 0.485884210
0.622661320 0.624136950 0.319022140
0.556852560 0.571111880 0.574971590
0.535990300 0.541569950 0.471069060
0.541787010 0.629182740 0.489881870
0.601660050 0.825389900 0.468724810
0.604610110 0.780525000 0.571049250
0.570398020 0.750792910 0.483226760
0.653933300 0.750970120 0.304689630
0.697967370 0.801226910 0.514108910
0.654665740 0.416258420 0.350509810
0.682560340 0.400983780 0.502240310
0.536426130 0.288376930 0.409828700
0.570039790 0.362987000 0.297349060
0.535612990 0.414418600 0.578875330
0.556256170 0.295663060 0.583685930
0.614531010 0.432763040 0.673237370
0.635097670 0.355753590 0.671799990
0.637491290 0.268243280 0.294191330
0.622369520 0.218697810 0.379512180
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)
0.20796504 0.52820029 0.31392006
0.25958408 0.39766574 0.26589179
0.12952652 0.45711117 0.21532717
0.65303997 0.63813833 0.49836542
0.55700767 0.57995578 0.50257429
0.60253371 0.77490162 0.49805951
0.26179263 0.49085383 0.27231773
0.16129114 0.53661342 0.23313640
0.35330119 0.54068672 0.34883148
0.44186844 0.47541766 0.34759853
0.36758413 0.42323982 0.47296294
0.61349340 0.57429605 0.45144234
0.65030234 0.72455756 0.45330841
0.64334497 0.42139217 0.44751108
0.57839708 0.31986775 0.37676265
0.57265602 0.36524413 0.57069356
0.27397971 0.52259020 0.17337389
0.30180429 0.51155157 0.34258946
0.18567163 0.56265329 0.13882832
0.12608108 0.59763424 0.26109023
0.60955047 0.58261066 0.34205419
0.63350666 0.49950512 0.47501637
0.64678492 0.71327136 0.34294927
0.69780583 0.76638476 0.46937148
0.38787140 0.47763622 0.39026040
0.33820079 0.46071700 0.55842298
0.46270170 0.55582285 0.35189196
0.59793681 0.36910937 0.46513510
0.60924936 0.38489731 0.65888417
0.61261101 0.25731941 0.33839244
0.19629021 0.49978513 0.37252638
0.21588358 0.57910439 0.33776648
0.24887208 0.54430537 0.14343873
0.25432405 0.37445428 0.33150944
0.29126636 0.37857348 0.23907730
0.23281737 0.38101682 0.22092524
0.10306618 0.46359674 0.16522128
0.11384266 0.43964296 0.27751026
0.15171763 0.41698451 0.19183701
0.16700146 0.58579596 0.09599594
0.09759119 0.58502995 0.28639893
0.36978114 0.56090191 0.25940474
0.35198681 0.59926993 0.41009187
0.46631636 0.42382155 0.40060550
0.44397448 0.45711889 0.25131965
0.33615751 0.37404446 0.43242842
0.40710047 0.38886951 0.51192800
0.30666213 0.47732399 0.54694146
0.35411894 0.49176685 0.60209268
0.48714531 0.56963683 0.30857829
0.46762509 0.57819016 0.41201828
0.64861402 0.63935275 0.57137038
0.68716821 0.61981910 0.48588421
0.62266132 0.62413695 0.31902214
0.55685256 0.57111188 0.57497159
0.53599030 0.54156995 0.47106906
0.54178701 0.62918274 0.48988187
0.60166005 0.82538990 0.46872481
0.60461011 0.78052500 0.57104925
0.57039802 0.75079291 0.48322676
0.65393330 0.75097012 0.30468963
0.69796737 0.80122691 0.51410891
0.65466574 0.41625842 0.35050981
0.68256034 0.40098378 0.50224031
0.53642613 0.28837693 0.40982870
0.57003979 0.36298700 0.29734906
0.53561299 0.41441860 0.57887533
0.55625617 0.29566306 0.58368593
0.61453101 0.43276304 0.67323737
0.63509767 0.35575359 0.67179999
0.63749129 0.26824328 0.29419133
0.62236952 0.21869781 0.37951218
position of ions in cartesian coordinates (Angst):
6.23895120 10.56400580 4.70880090
7.78752240 7.95331480 3.98837685
3.88579560 9.14222340 3.22990755
19.59119910 12.76276660 7.47548130
16.71023010 11.59911560 7.53861435
18.07601130 15.49803240 7.47089265
7.85377890 9.81707660 4.08476595
4.83873420 10.73226840 3.49704600
10.59903570 10.81373440 5.23247220
13.25605320 9.50835320 5.21397795
11.02752390 8.46479640 7.09444410
18.40480200 11.48592100 6.77163510
19.50907020 14.49115120 6.79962615
19.30034910 8.42784340 6.71266620
17.35191240 6.39735500 5.65143975
17.17968060 7.30488260 8.56040340
8.21939130 10.45180400 2.60060835
9.05412870 10.23103140 5.13884190
5.57014890 11.25306580 2.08242480
3.78243240 11.95268480 3.91635345
18.28651410 11.65221320 5.13081285
19.00519980 9.99010240 7.12524555
19.40354760 14.26542720 5.14423905
20.93417490 15.32769520 7.04057220
11.63614200 9.55272440 5.85390600
10.14602370 9.21434000 8.37634470
13.88105100 11.11645700 5.27837940
17.93810430 7.38218740 6.97702650
18.27748080 7.69794620 9.88326255
18.37833030 5.14638820 5.07588660
5.88870630 9.99570260 5.58789570
6.47650740 11.58208780 5.06649720
7.46616240 10.88610740 2.15158095
7.62972150 7.48908560 4.97264160
8.73799080 7.57146960 3.58615950
6.98452110 7.62033640 3.31387860
3.09198540 9.27193480 2.47831920
3.41527980 8.79285920 4.16265390
4.55152890 8.33969020 2.87755515
5.01004380 11.71591920 1.43993910
2.92773570 11.70059900 4.29598395
11.09343420 11.21803820 3.89107110
10.55960430 11.98539860 6.15137805
13.98949080 8.47643100 6.00908250
13.31923440 9.14237780 3.76979475
10.08472530 7.48088920 6.48642630
12.21301410 7.77739020 7.67892000
9.19986390 9.54647980 8.20412190
10.62356820 9.83533700 9.03139020
14.61435930 11.39273660 4.62867435
14.02875270 11.56380320 6.18027420
19.45842060 12.78705500 8.57055570
20.61504630 12.39638200 7.28826315
18.67983960 12.48273900 4.78533210
16.70557680 11.42223760 8.62457385
16.07970900 10.83139900 7.06603590
16.25361030 12.58365480 7.34822805
18.04980150 16.50779800 7.03087215
18.13830330 15.61050000 8.56573875
17.11194060 15.01585820 7.24840140
19.61799900 15.01940240 4.57034445
20.93902110 16.02453820 7.71163365
19.63997220 8.32516840 5.25764715
20.47681020 8.01967560 7.53360465
16.09278390 5.76753860 6.14743050
17.10119370 7.25974000 4.46023590
16.06838970 8.28837200 8.68312995
16.68768510 5.91326120 8.75528895
18.43593030 8.65526080 10.09856055
19.05293010 7.11507180 10.07699985
19.12473870 5.36486560 4.41286995
18.67108560 4.37395620 5.69268270
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449233E+04 (-0.4419812E+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 = 14182.16666029
-Hartree energ DENC = -19699.60673886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85232019
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00100237
eigenvalues EBANDS = -1103.02854078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.23265065 eV
energy without entropy = 1449.23365302 energy(sigma->0) = 1449.23298478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224630E+04 (-0.1148623E+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 = 14182.16666029
-Hartree energ DENC = -19699.60673886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85232019
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04698755
eigenvalues EBANDS = -2327.70673595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.60244541 eV
energy without entropy = 224.55545785 energy(sigma->0) = 224.58678289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871761E+03 (-0.5838317E+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 = 14182.16666029
-Hartree energ DENC = -19699.60673886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85232019
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02842475
eigenvalues EBANDS = -2914.86422374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.57360519 eV
energy without entropy = -362.60202993 energy(sigma->0) = -362.58308010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7086633E+02 (-0.7063762E+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 = 14182.16666029
-Hartree energ DENC = -19699.60673886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85232019
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04001731
eigenvalues EBANDS = -2985.74214574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43993462 eV
energy without entropy = -433.47995193 energy(sigma->0) = -433.45327372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591934E+01 (-0.1589286E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2910904 magnetization
Broyden mixing:
rms(total) = 0.42631E+01 rms(broyden)= 0.42607E+01
rms(prec ) = 0.44233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -19699.60673886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85232019
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04018910
eigenvalues EBANDS = -2987.33425163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03186872 eV
energy without entropy = -435.07205782 energy(sigma->0) = -435.04526509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602276E+02 (-0.1481165E+02)
number of electron 184.0000038 magnetization
augmentation part 6.3937662 magnetization
Broyden mixing:
rms(total) = 0.20807E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20128.33700027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18461858
PAW double counting = 10120.11755445 -9974.62977690
entropy T*S EENTRO = 0.05518565
eigenvalues EBANDS = -2532.80806088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00911348 eV
energy without entropy = -389.06429913 energy(sigma->0) = -389.02750870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465401E+01 (-0.1341964E+01)
number of electron 184.0000036 magnetization
augmentation part 6.1034489 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.2854 1.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20271.11298200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38517279
PAW double counting = 15007.62402945 -14862.85884065
entropy T*S EENTRO = 0.03651454
eigenvalues EBANDS = -2394.02597217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54371216 eV
energy without entropy = -385.58022670 energy(sigma->0) = -385.55588367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1456015E+01 (-0.2424961E+00)
number of electron 184.0000036 magnetization
augmentation part 6.1973795 magnetization
Broyden mixing:
rms(total) = 0.43625E+00 rms(broyden)= 0.43618E+00
rms(prec ) = 0.45549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
2.2449 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20344.32146245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37748611
PAW double counting = 17215.83443977 -17071.28227283
entropy T*S EENTRO = 0.03964398
eigenvalues EBANDS = -2323.14389714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08769668 eV
energy without entropy = -384.12734067 energy(sigma->0) = -384.10091134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5676149E+00 (-0.8773364E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1721633 magnetization
Broyden mixing:
rms(total) = 0.13359E+00 rms(broyden)= 0.13343E+00
rms(prec ) = 0.15387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
2.2800 1.1179 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20425.83372114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47296249
PAW double counting = 18873.21864598 -18728.96629703
entropy T*S EENTRO = 0.04102692
eigenvalues EBANDS = -2244.86106486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52008175 eV
energy without entropy = -383.56110867 energy(sigma->0) = -383.53375739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5056167E-01 (-0.6068266E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1630294 magnetization
Broyden mixing:
rms(total) = 0.86116E-01 rms(broyden)= 0.85979E-01
rms(prec ) = 0.10244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.3022 1.1765 0.9148 0.8485 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20444.88712976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00094400
PAW double counting = 18962.90089089 -18818.62305334
entropy T*S EENTRO = 0.03209990
eigenvalues EBANDS = -2226.30163765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46952008 eV
energy without entropy = -383.50161998 energy(sigma->0) = -383.48022005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3280870E-01 (-0.6276038E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1608256 magnetization
Broyden mixing:
rms(total) = 0.86176E-01 rms(broyden)= 0.86066E-01
rms(prec ) = 0.10264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
2.2903 1.2159 0.8244 0.8244 0.6437 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20456.22230573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26048738
PAW double counting = 18993.93575564 -18849.62859968
entropy T*S EENTRO = 0.05190913
eigenvalues EBANDS = -2215.24232400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43671138 eV
energy without entropy = -383.48862050 energy(sigma->0) = -383.45401442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1783284E-01 (-0.7036295E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1573264 magnetization
Broyden mixing:
rms(total) = 0.68243E-01 rms(broyden)= 0.68114E-01
rms(prec ) = 0.84253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.2447 1.3685 1.1633 1.1633 0.8639 0.8639 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20460.49005290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33667970
PAW double counting = 18989.39993905 -18845.07953619
entropy T*S EENTRO = 0.05287583
eigenvalues EBANDS = -2211.04714990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41887854 eV
energy without entropy = -383.47175437 energy(sigma->0) = -383.43650381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1210413E-01 (-0.4156474E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1565644 magnetization
Broyden mixing:
rms(total) = 0.82559E-01 rms(broyden)= 0.82390E-01
rms(prec ) = 0.94994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
2.1904 2.1904 1.0802 1.0802 0.7445 0.7445 0.5234 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20474.86826256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57577719
PAW double counting = 18975.62707733 -18831.26163781
entropy T*S EENTRO = 0.03713835
eigenvalues EBANDS = -2196.94944106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43098267 eV
energy without entropy = -383.46812102 energy(sigma->0) = -383.44336212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2891234E-01 (-0.2235685E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1549660 magnetization
Broyden mixing:
rms(total) = 0.89917E-01 rms(broyden)= 0.89859E-01
rms(prec ) = 0.10284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.3474 2.3474 1.0734 1.0734 0.7961 0.7961 0.6436 0.6436 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20487.74292625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77339761
PAW double counting = 18959.19221189 -18814.78656995
entropy T*S EENTRO = 0.04896008
eigenvalues EBANDS = -2184.29550960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40207033 eV
energy without entropy = -383.45103040 energy(sigma->0) = -383.41839035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1150084E-01 (-0.5898828E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1537999 magnetization
Broyden mixing:
rms(total) = 0.60798E-01 rms(broyden)= 0.60419E-01
rms(prec ) = 0.69933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
2.6689 2.6689 1.1078 1.1078 1.0317 0.6539 0.6539 0.6777 0.6777 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20494.98527445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88607404
PAW double counting = 18948.02119863 -18803.60236511
entropy T*S EENTRO = 0.05254361
eigenvalues EBANDS = -2177.17111208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39056948 eV
energy without entropy = -383.44311309 energy(sigma->0) = -383.40808402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4155168E-02 (-0.1240007E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1529649 magnetization
Broyden mixing:
rms(total) = 0.24633E-01 rms(broyden)= 0.24564E-01
rms(prec ) = 0.31467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
3.0131 2.5323 1.0789 1.0789 0.6508 0.6508 0.9227 0.8302 0.6623 0.6623
0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20509.22425619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10170217
PAW double counting = 18943.17712884 -18798.73619992
entropy T*S EENTRO = 0.05048964
eigenvalues EBANDS = -2163.16364473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38641432 eV
energy without entropy = -383.43690395 energy(sigma->0) = -383.40324419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4602808E-02 (-0.5329124E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1516496 magnetization
Broyden mixing:
rms(total) = 0.14884E-01 rms(broyden)= 0.14811E-01
rms(prec ) = 0.21116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
3.1849 2.5325 1.1138 1.1138 0.6437 0.6437 0.9741 0.8384 0.8384 0.6719
0.6719 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20514.53115284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15586502
PAW double counting = 18933.05284701 -18788.60751701
entropy T*S EENTRO = 0.04896460
eigenvalues EBANDS = -2157.91838979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39101712 eV
energy without entropy = -383.43998172 energy(sigma->0) = -383.40733866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9225024E-02 (-0.2260255E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1519369 magnetization
Broyden mixing:
rms(total) = 0.12061E-01 rms(broyden)= 0.12023E-01
rms(prec ) = 0.16517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
3.8684 2.5090 1.8342 1.1194 1.1194 0.6472 0.6472 0.9393 0.7713 0.7713
0.6904 0.6904 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20521.08481042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19751489
PAW double counting = 18918.68149998 -18774.23057146
entropy T*S EENTRO = 0.04929121
eigenvalues EBANDS = -2151.42153223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40024215 eV
energy without entropy = -383.44953336 energy(sigma->0) = -383.41667255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1154892E-01 (-0.2898782E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1514501 magnetization
Broyden mixing:
rms(total) = 0.15488E-01 rms(broyden)= 0.15475E-01
rms(prec ) = 0.17861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
4.8764 2.5483 2.3273 0.6435 0.6435 1.1847 1.0597 1.0597 0.9868 0.7682
0.7682 0.7021 0.7021 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20530.33196161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26329825
PAW double counting = 18904.88208924 -18760.42765570
entropy T*S EENTRO = 0.04970232
eigenvalues EBANDS = -2142.25562945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41179106 eV
energy without entropy = -383.46149338 energy(sigma->0) = -383.42835850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8257586E-02 (-0.2185527E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1511692 magnetization
Broyden mixing:
rms(total) = 0.95669E-02 rms(broyden)= 0.94924E-02
rms(prec ) = 0.11130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
5.2742 2.4834 2.4834 1.1677 1.0090 1.0090 1.0409 1.0409 0.6459 0.6459
0.7151 0.7151 0.6821 0.6821 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20534.82971426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28084620
PAW double counting = 18901.42532305 -18756.97002981
entropy T*S EENTRO = 0.04882152
eigenvalues EBANDS = -2137.78366123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42004865 eV
energy without entropy = -383.46887017 energy(sigma->0) = -383.43632249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4497577E-02 (-0.5064540E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1509714 magnetization
Broyden mixing:
rms(total) = 0.94727E-02 rms(broyden)= 0.94666E-02
rms(prec ) = 0.10873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
5.5251 2.4969 2.4969 1.0084 1.0084 1.1937 1.0793 1.0793 0.6446 0.6446
0.8663 0.7269 0.7269 0.7082 0.7082 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20535.88176053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28152828
PAW double counting = 18904.67349511 -18760.21820907
entropy T*S EENTRO = 0.04885030
eigenvalues EBANDS = -2136.73681621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42454623 eV
energy without entropy = -383.47339653 energy(sigma->0) = -383.44082966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3030210E-02 (-0.4621517E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1512585 magnetization
Broyden mixing:
rms(total) = 0.68780E-02 rms(broyden)= 0.68323E-02
rms(prec ) = 0.78839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
5.6752 2.4999 2.4999 1.2272 1.1529 1.1529 1.0605 1.0605 0.6447 0.6447
0.8067 0.8067 0.8136 0.6952 0.6952 0.3153 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20536.54201758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27874614
PAW double counting = 18907.22663454 -18762.77058983
entropy T*S EENTRO = 0.04941733
eigenvalues EBANDS = -2136.07813292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42757644 eV
energy without entropy = -383.47699377 energy(sigma->0) = -383.44404888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3193917E-02 (-0.1830779E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1510863 magnetization
Broyden mixing:
rms(total) = 0.24805E-02 rms(broyden)= 0.24639E-02
rms(prec ) = 0.32199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
6.8272 3.1570 2.3656 1.9490 1.2113 1.2113 0.6450 0.6450 0.9666 0.9666
0.8990 0.8990 0.7689 0.7689 0.6859 0.6859 0.3153 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20537.03729316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27538555
PAW double counting = 18910.35485721 -18765.89869119
entropy T*S EENTRO = 0.04922356
eigenvalues EBANDS = -2135.58261821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43077036 eV
energy without entropy = -383.47999392 energy(sigma->0) = -383.44717821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5237123E-02 (-0.3161762E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1508891 magnetization
Broyden mixing:
rms(total) = 0.20525E-02 rms(broyden)= 0.20509E-02
rms(prec ) = 0.24202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
7.1113 3.3591 2.1895 2.1895 0.6449 0.6449 1.2292 1.2292 0.9518 0.9518
0.9772 0.9772 0.7984 0.7984 0.8533 0.6859 0.6859 0.3153 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.00413213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26791985
PAW double counting = 18915.04235981 -18770.58599675
entropy T*S EENTRO = 0.04924298
eigenvalues EBANDS = -2134.61376713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43600748 eV
energy without entropy = -383.48525045 energy(sigma->0) = -383.45242180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1509922E-02 (-0.6400738E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1508822 magnetization
Broyden mixing:
rms(total) = 0.11021E-02 rms(broyden)= 0.10996E-02
rms(prec ) = 0.13924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
7.5001 3.7116 2.3141 2.3141 1.3520 1.3520 0.6449 0.6449 0.7847 0.7847
1.0050 1.0050 0.9523 0.9523 0.8786 0.8786 0.6918 0.6918 0.3153 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.17555836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26522656
PAW double counting = 18914.47752806 -18770.02093080
entropy T*S EENTRO = 0.04920057
eigenvalues EBANDS = -2134.44134932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43751740 eV
energy without entropy = -383.48671797 energy(sigma->0) = -383.45391759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1506481E-02 (-0.6272704E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1509102 magnetization
Broyden mixing:
rms(total) = 0.20425E-02 rms(broyden)= 0.20391E-02
rms(prec ) = 0.23713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
7.7316 4.0605 2.4507 2.4507 1.4792 1.4792 0.6449 0.6449 1.1397 1.0431
1.0431 0.8002 0.8002 0.8351 0.8351 0.8782 0.6949 0.6949 0.7441 0.3153
0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.29163126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26189304
PAW double counting = 18914.19784716 -18769.74135289
entropy T*S EENTRO = 0.04930617
eigenvalues EBANDS = -2134.32345198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43902388 eV
energy without entropy = -383.48833005 energy(sigma->0) = -383.45545927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6230824E-03 (-0.2576255E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1508178 magnetization
Broyden mixing:
rms(total) = 0.95412E-03 rms(broyden)= 0.94241E-03
rms(prec ) = 0.10871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
7.9637 4.7288 2.5260 2.5260 1.6569 1.3636 1.2734 1.2734 0.6449 0.6449
0.7839 0.7839 0.9337 0.9337 0.9277 0.9277 0.9006 0.8516 0.6926 0.6926
0.3153 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.36935674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26175304
PAW double counting = 18914.40745016 -18769.95103308
entropy T*S EENTRO = 0.04917136
eigenvalues EBANDS = -2134.24599759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43964696 eV
energy without entropy = -383.48881833 energy(sigma->0) = -383.45603742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5164558E-03 (-0.2274190E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1508192 magnetization
Broyden mixing:
rms(total) = 0.11152E-02 rms(broyden)= 0.11133E-02
rms(prec ) = 0.12658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
8.3635 5.1922 2.8558 2.4672 2.1003 1.3234 1.3234 0.6449 0.6449 0.7860
0.7860 1.1159 1.1159 0.8905 0.8905 0.9189 0.9189 0.9540 0.3153 0.6951
0.6951 0.7599 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.41190157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26087305
PAW double counting = 18913.90016037 -18769.44373859
entropy T*S EENTRO = 0.04914919
eigenvalues EBANDS = -2134.20307176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44016342 eV
energy without entropy = -383.48931261 energy(sigma->0) = -383.45654648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1655643E-03 (-0.6648221E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1508512 magnetization
Broyden mixing:
rms(total) = 0.37603E-03 rms(broyden)= 0.37334E-03
rms(prec ) = 0.43073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
8.4019 5.3037 2.7798 2.6024 1.9719 1.3901 1.3901 0.6449 0.6449 1.1892
1.1892 0.3153 0.7871 0.7871 0.9941 0.9941 1.0075 0.8629 0.8629 0.6956
0.6956 0.8451 0.8085 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.43293176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26085322
PAW double counting = 18913.79616717 -18769.33969998
entropy T*S EENTRO = 0.04918141
eigenvalues EBANDS = -2134.18226492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44032898 eV
energy without entropy = -383.48951040 energy(sigma->0) = -383.45672279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7677765E-04 (-0.2748245E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1508539 magnetization
Broyden mixing:
rms(total) = 0.32322E-03 rms(broyden)= 0.32191E-03
rms(prec ) = 0.36473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
8.4814 5.5332 2.9760 2.5289 2.0337 2.0337 1.3464 1.3464 0.6449 0.6449
0.3153 0.7876 0.7876 1.1216 1.1216 0.8800 0.8800 0.9475 0.9475 0.6948
0.6948 0.9798 0.8059 0.8059 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.44094493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26078123
PAW double counting = 18913.75953150 -18769.30311073
entropy T*S EENTRO = 0.04919434
eigenvalues EBANDS = -2134.17422307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44040576 eV
energy without entropy = -383.48960010 energy(sigma->0) = -383.45680387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7496789E-04 (-0.2294940E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1508478 magnetization
Broyden mixing:
rms(total) = 0.32787E-03 rms(broyden)= 0.32694E-03
rms(prec ) = 0.37262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
8.5718 5.8687 3.3115 2.6195 1.9996 1.9996 1.3586 1.3586 1.2255 1.2255
0.6449 0.6449 0.3153 0.7876 0.7876 1.0852 1.0852 0.8635 0.8635 0.6949
0.6949 0.9426 0.8855 0.8855 0.7925 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.45646615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26093059
PAW double counting = 18913.72664285 -18769.27022992
entropy T*S EENTRO = 0.04920925
eigenvalues EBANDS = -2134.15893324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44048073 eV
energy without entropy = -383.48968998 energy(sigma->0) = -383.45688381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3374450E-04 (-0.1388985E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1508425 magnetization
Broyden mixing:
rms(total) = 0.22180E-03 rms(broyden)= 0.22170E-03
rms(prec ) = 0.24978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6314
8.6596 6.0787 3.5955 2.4750 2.1002 2.1002 1.3537 1.3537 1.3795 1.3795
0.6449 0.6449 0.3153 0.7873 0.7873 1.1746 0.8843 0.8843 1.0289 1.0289
0.9508 0.9508 0.6950 0.6950 0.7864 0.7864 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.46238549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26087606
PAW double counting = 18913.59596555 -18769.13953256
entropy T*S EENTRO = 0.04920440
eigenvalues EBANDS = -2134.15300831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44051447 eV
energy without entropy = -383.48971887 energy(sigma->0) = -383.45691594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1848146E-04 (-0.8796555E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1508398 magnetization
Broyden mixing:
rms(total) = 0.99063E-04 rms(broyden)= 0.98434E-04
rms(prec ) = 0.10994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
8.7287 6.4940 4.0496 2.5878 2.5878 1.9150 1.3293 1.3293 1.3719 1.3719
1.3328 0.6449 0.6449 0.3153 0.7872 0.7872 1.1477 0.8812 0.8812 0.6951
0.6951 0.9383 0.9383 0.9665 0.9665 0.7943 0.7943 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.46623893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26088849
PAW double counting = 18913.65090839 -18769.19445731
entropy T*S EENTRO = 0.04919499
eigenvalues EBANDS = -2134.14919446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44053295 eV
energy without entropy = -383.48972794 energy(sigma->0) = -383.45693128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1100376E-04 (-0.4533694E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1508411 magnetization
Broyden mixing:
rms(total) = 0.83816E-04 rms(broyden)= 0.83802E-04
rms(prec ) = 0.93756E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
8.8272 6.6151 4.2118 2.7846 2.4320 2.0410 1.4018 1.4018 1.4745 1.4745
0.6449 0.6449 1.2594 1.2594 0.3153 0.7873 0.7873 0.8832 0.8832 1.0095
1.0095 0.9480 0.9480 0.6950 0.6950 0.8121 0.8121 0.7896 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.47013327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26091235
PAW double counting = 18913.70174799 -18769.24532455
entropy T*S EENTRO = 0.04919626
eigenvalues EBANDS = -2134.14530863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44054396 eV
energy without entropy = -383.48974022 energy(sigma->0) = -383.45694271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5848466E-05 (-0.2392479E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1508411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.16666029
-Hartree energ DENC = -20538.47160597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26088105
PAW double counting = 18913.70843395 -18769.25202259
entropy T*S EENTRO = 0.04919580
eigenvalues EBANDS = -2134.14379793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44054981 eV
energy without entropy = -383.48974561 energy(sigma->0) = -383.45694841
--------------------------------------------------------------------------------------------------------
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 -57.5640 2 -57.3987 3 -57.9588 4 -57.6549 5 -57.5808
6 -58.0445 7 -93.0448 8 -93.5014 9 -93.0517 10 -92.7808
11 -92.7868 12 -93.1854 13 -93.5875 14 -93.1444 15 -92.8048
16 -92.9125 17 -79.3419 18 -79.7062 19 -80.4168 20 -80.2283
21 -79.5549 22 -79.8150 23 -80.5189 24 -80.2772 25 -71.9854
26 -72.2350 27 -72.2395 28 -71.9674 29 -72.1857 30 -72.3222
31 -41.6872 32 -41.5929 33 -43.4093 34 -41.2023 35 -41.1570
36 -41.2619 37 -41.7586 38 -41.7913 39 -41.7214 40 -44.7455
41 -44.6796 42 -39.7607 43 -39.7650 44 -39.7123 45 -39.7795
46 -39.7133 47 -39.8179 48 -42.9275 49 -42.9071 50 -42.8991
51 -42.9544 52 -41.7877 53 -41.7001 54 -43.5763 55 -41.4055
56 -41.3495 57 -41.4749 58 -41.8231 59 -41.8565 60 -41.8052
61 -44.8248 62 -44.7400 63 -39.8925 64 -39.8349 65 -39.8348
66 -39.7837 67 -39.8657 68 -39.9204 69 -43.1706 70 -43.2359
71 -42.9867 72 -42.9205
E-fermi : -5.2025 XC(G=0): -1.0341 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0672 2.00000
2 -24.9951 2.00000
3 -24.5075 2.00000
4 -24.4404 2.00000
5 -24.1794 2.00000
6 -24.0426 2.00000
7 -23.6705 2.00000
8 -23.5155 2.00000
9 -20.5324 2.00000
10 -20.5286 2.00000
11 -20.3694 2.00000
12 -20.3258 2.00000
13 -19.5969 2.00000
14 -19.5445 2.00000
15 -17.3114 2.00000
16 -17.2161 2.00000
17 -16.8277 2.00000
18 -16.6878 2.00000
19 -16.4222 2.00000
20 -16.2605 2.00000
21 -13.7270 2.00000
22 -13.5808 2.00000
23 -13.3832 2.00000
24 -13.2291 2.00000
25 -12.8141 2.00000
26 -12.7800 2.00000
27 -12.5556 2.00000
28 -12.4952 2.00000
29 -12.2943 2.00000
30 -12.1309 2.00000
31 -11.7297 2.00000
32 -11.6183 2.00000
33 -11.5882 2.00000
34 -11.3590 2.00000
35 -11.3311 2.00000
36 -11.2812 2.00000
37 -10.5572 2.00000
38 -10.5265 2.00000
39 -10.2634 2.00000
40 -10.1699 2.00000
41 -10.0208 2.00000
42 -9.9141 2.00000
43 -9.8589 2.00000
44 -9.7737 2.00000
45 -9.6713 2.00000
46 -9.6394 2.00000
47 -9.5426 2.00000
48 -9.5047 2.00000
49 -9.4506 2.00000
50 -9.3729 2.00000
51 -9.3045 2.00000
52 -9.1866 2.00000
53 -9.1372 2.00000
54 -9.0898 2.00000
55 -9.0706 2.00000
56 -8.9408 2.00000
57 -8.8057 2.00000
58 -8.7093 2.00000
59 -8.6374 2.00000
60 -8.6317 2.00000
61 -8.4855 2.00000
62 -8.4505 2.00000
63 -8.2426 2.00000
64 -8.1921 2.00000
65 -8.1117 2.00000
66 -8.0598 2.00000
67 -7.9493 2.00000
68 -7.9068 2.00000
69 -7.8683 2.00000
70 -7.7814 2.00000
71 -7.5812 2.00000
72 -7.4727 2.00000
73 -7.4542 2.00000
74 -7.3413 2.00000
75 -7.2269 2.00000
76 -7.1088 2.00000
77 -7.0852 2.00000
78 -7.0079 2.00000
79 -6.8925 2.00000
80 -6.8399 2.00000
81 -6.7937 2.00000
82 -6.7253 2.00000
83 -6.7041 2.00000
84 -6.5502 2.00000
85 -6.1150 2.00000
86 -6.0609 2.00000
87 -5.9360 2.00000
88 -5.8946 2.00001
89 -5.4158 2.06141
90 -5.3835 2.02453
91 -5.3730 2.00458
92 -5.3396 1.90946
93 -0.8383 -0.00000
94 -0.7540 -0.00000
95 -0.3826 -0.00000
96 -0.3357 -0.00000
97 -0.2037 -0.00000
98 -0.1146 -0.00000
99 -0.0437 -0.00000
100 -0.0271 -0.00000
101 0.1505 0.00000
102 0.2444 0.00000
103 0.2800 0.00000
104 0.3344 0.00000
105 0.3769 0.00000
106 0.4046 0.00000
107 0.5087 0.00000
108 0.5243 0.00000
109 0.5461 0.00000
110 0.6097 0.00000
111 0.6282 0.00000
112 0.6586 0.00000
113 0.6759 0.00000
114 0.7032 0.00000
115 0.7527 0.00000
116 0.7729 0.00000
117 0.8023 0.00000
118 0.8162 0.00000
119 0.8342 0.00000
120 0.8494 0.00000
121 0.9033 0.00000
122 0.9257 0.00000
123 0.9282 0.00000
124 1.0489 0.00000
125 1.0555 0.00000
126 1.0825 0.00000
127 1.0892 0.00000
128 1.1150 0.00000
129 1.1613 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.257 -3.075 0.102 0.200 -0.041 0.015 0.031 -0.007
-3.075 1.331 -0.077 -0.158 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.591 -0.000 -0.006 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.041 0.038 -0.006 0.002 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5003.16950 3847.36462 5331.61981 621.38729 -447.97409 1345.01647
Hartree 6992.36967 5969.61701 7576.48594 530.04722 -379.13874 1306.36794
E(xc) -723.89325 -724.14967 -723.97573 0.26377 -0.29098 -0.08866
Local -13986.75920-11803.99566-14877.03130 -1145.86072 806.21589 -2654.65173
n-local -65.98680 -62.91131 -64.82537 -0.37889 -0.22054 -2.11182
augment 10.98875 10.15183 10.10302 -0.27067 1.44981 0.00269
Kinetic 2747.01201 2741.37456 2722.83228 -5.74207 20.18413 5.37637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3365808 -9.7858760 -12.0286084 -0.5540814 0.2254833 -0.0887511
in kB -1.8401150 -1.7420787 -2.1413293 -0.0986374 0.0401405 -0.0157994
external PRESSURE = -1.9078410 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
-----------------------------------------------------------------------------------------------
0.957E+02 -.314E+02 -.107E+03 -.945E+02 0.300E+02 0.103E+03 -.114E+01 0.138E+01 0.330E+01 0.658E-04 -.535E-04 0.921E-04
0.555E+02 0.183E+03 0.259E+02 -.552E+02 -.180E+03 -.255E+02 -.299E+00 -.303E+01 -.322E+00 0.108E-03 0.253E-04 0.970E-04
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.170E+01 -.256E+01 -.244E+00 0.370E-04 0.366E-04 0.292E-04
-.129E+03 -.292E+02 -.104E+03 0.126E+03 0.294E+02 0.101E+03 0.257E+01 -.205E+00 0.257E+01 -.223E-04 0.965E-04 -.355E-04
0.788E+02 -.572E+02 -.947E+02 -.759E+02 0.567E+02 0.936E+02 -.297E+01 0.447E+00 0.106E+01 -.134E-03 0.139E-03 0.285E-05
0.542E+02 -.149E+03 -.620E+02 -.520E+02 0.147E+03 0.608E+02 -.222E+01 0.168E+01 0.126E+01 -.366E-04 -.294E-04 0.561E-04
0.810E+02 0.540E+02 -.199E+01 -.833E+02 -.558E+02 0.490E+00 0.220E+01 0.186E+01 0.139E+01 0.179E-03 -.190E-04 0.163E-03
0.115E+03 0.232E+02 -.206E+02 -.115E+03 -.260E+02 0.223E+02 0.112E+00 0.282E+01 -.173E+01 0.587E-04 -.522E-04 0.464E-04
-.244E+02 -.160E+03 0.246E+02 0.262E+02 0.163E+03 -.259E+02 -.185E+01 -.249E+01 0.130E+01 0.334E-05 -.276E-03 0.270E-03
-.537E+02 0.973E+02 0.762E+02 0.553E+02 -.980E+02 -.769E+02 -.162E+01 0.755E+00 0.782E+00 -.472E-03 -.668E-04 0.639E-04
0.135E+02 0.162E+03 -.760E+02 -.138E+02 -.164E+03 0.773E+02 0.217E+00 0.220E+01 -.130E+01 -.291E-03 0.399E-03 0.252E-03
-.336E+02 -.490E+02 -.471E+02 0.318E+02 0.518E+02 0.477E+02 0.189E+01 -.293E+01 -.583E+00 -.649E-05 0.765E-04 -.788E-04
-.387E+02 -.893E+02 -.556E+02 0.367E+02 0.888E+02 0.582E+02 0.200E+01 0.622E+00 -.254E+01 -.183E-04 -.141E-04 -.266E-04
-.205E+03 0.102E+03 0.495E+02 0.207E+03 -.104E+03 -.511E+02 -.212E+01 0.207E+01 0.150E+01 0.135E-03 0.953E-04 -.278E-03
0.549E+02 0.979E+02 0.860E+02 -.567E+02 -.983E+02 -.878E+02 0.153E+01 0.628E+00 0.177E+01 -.108E-03 -.451E-04 -.113E-03
0.769E+02 0.109E+03 -.103E+03 -.785E+02 -.109E+03 0.105E+03 0.231E+01 0.574E+00 -.762E+00 -.549E-03 -.150E-03 -.579E-03
-.881E+02 -.579E+02 0.263E+03 0.124E+03 0.533E+02 -.274E+03 -.354E+02 0.462E+01 0.111E+02 0.127E-03 -.740E-04 0.690E-04
0.706E+02 -.571E+02 -.101E+03 -.772E+02 0.544E+02 0.119E+03 0.665E+01 0.279E+01 -.172E+02 0.387E-03 -.208E-03 0.404E-03
0.622E+02 -.112E+03 0.243E+03 -.283E+02 0.104E+03 -.241E+03 -.340E+02 0.875E+01 -.146E+01 0.542E-04 -.930E-04 -.182E-04
0.231E+03 -.229E+03 -.540E+02 -.214E+03 0.262E+03 0.462E+02 -.161E+02 -.333E+02 0.776E+01 0.238E-04 -.108E-03 0.148E-03
-.211E+02 0.206E+02 0.289E+03 0.410E+01 -.487E+02 -.307E+03 0.170E+02 0.281E+02 0.179E+02 -.658E-05 0.842E-04 -.228E-03
-.205E+03 0.460E+02 -.817E+02 0.211E+03 -.440E+02 0.962E+02 -.604E+01 -.203E+01 -.145E+02 0.756E-04 0.243E-03 -.281E-03
-.880E+02 -.115E+03 0.250E+03 0.789E+02 0.818E+02 -.256E+03 0.908E+01 0.332E+02 0.554E+01 -.587E-05 -.481E-04 -.148E-03
-.306E+03 -.172E+03 -.282E+02 0.332E+03 0.158E+03 0.467E+01 -.264E+02 0.138E+02 0.235E+02 -.176E-04 -.500E-04 0.794E-05
-.990E+01 0.493E+02 -.886E+01 0.983E+01 -.508E+02 0.956E+01 0.569E-01 0.144E+01 -.668E+00 -.329E-03 -.874E-05 0.451E-03
0.945E+02 0.421E+02 -.202E+03 -.934E+02 -.576E+02 0.206E+03 -.105E+01 0.156E+02 -.351E+01 -.331E-04 -.112E-03 -.609E-04
0.787E+00 -.123E+03 0.700E+02 -.154E+02 0.124E+03 -.759E+02 0.146E+02 -.847E+00 0.592E+01 -.342E-03 -.174E-03 0.526E-04
-.368E+02 0.126E+03 -.294E+00 0.361E+02 -.126E+03 0.470E+00 0.676E+00 0.687E+00 -.719E-01 -.103E-03 -.690E-04 -.531E-03
-.640E+02 0.785E+02 -.205E+03 0.499E+02 -.840E+02 0.210E+03 0.122E+02 0.501E+01 -.529E+01 0.239E-03 0.113E-03 -.301E-03
-.706E+02 0.183E+03 0.100E+03 0.570E+02 -.185E+03 -.106E+03 0.142E+02 0.113E+01 0.613E+01 -.213E-04 -.710E-05 -.440E-04
0.435E+02 0.275E+02 -.720E+02 -.451E+02 -.302E+02 0.762E+02 0.163E+01 0.268E+01 -.422E+01 0.173E-04 -.344E-05 0.306E-04
0.831E+01 -.739E+02 -.424E+02 -.718E+01 0.788E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 0.174E-04 -.146E-04 0.298E-04
0.442E+02 -.490E+02 0.766E+02 -.503E+02 0.527E+02 -.805E+02 0.609E+01 -.363E+01 0.388E+01 0.213E-04 -.153E-04 0.513E-05
0.262E+02 0.632E+02 -.496E+02 -.269E+02 -.655E+02 0.544E+02 0.734E+00 0.232E+01 -.481E+01 0.341E-04 0.978E-05 0.284E-04
-.367E+02 0.601E+02 0.336E+02 0.414E+02 -.620E+02 -.355E+02 -.465E+01 0.190E+01 0.197E+01 0.266E-04 0.268E-05 0.251E-04
0.491E+02 0.580E+02 0.412E+02 -.530E+02 -.597E+02 -.445E+02 0.387E+01 0.167E+01 0.330E+01 0.201E-04 -.291E-05 0.785E-05
0.714E+02 0.140E+02 0.470E+02 -.752E+02 -.134E+02 -.506E+02 0.388E+01 -.578E+00 0.367E+01 0.820E-05 0.481E-05 -.148E-05
0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.420E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 0.856E-05 0.878E-05 0.212E-04
0.286E+01 0.679E+02 0.276E+02 0.362E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 0.160E-04 0.291E-05 0.138E-05
0.644E+02 -.604E+02 0.928E+02 -.690E+02 0.645E+02 -.984E+02 0.463E+01 -.402E+01 0.562E+01 0.129E-04 -.170E-04 -.677E-05
0.113E+03 0.719E+00 -.441E+02 -.120E+03 -.264E+01 0.474E+02 0.740E+01 0.191E+01 -.328E+01 -.108E-04 -.199E-04 0.342E-04
-.124E+02 -.348E+02 0.485E+02 0.134E+02 0.357E+02 -.514E+02 -.104E+01 -.885E+00 0.287E+01 -.692E-05 -.424E-04 0.538E-04
0.788E+01 -.626E+02 -.274E+02 -.796E+01 0.651E+02 0.293E+02 0.712E-01 -.245E+01 -.191E+01 -.120E-05 -.854E-04 0.342E-04
-.143E+02 0.407E+02 -.857E+01 0.159E+02 -.429E+02 0.102E+02 -.151E+01 0.211E+01 -.161E+01 -.109E-03 0.368E-05 -.187E-05
-.727E+01 0.234E+02 0.560E+02 0.737E+01 -.242E+02 -.591E+02 -.125E+00 0.767E+00 0.299E+01 -.658E-04 -.276E-06 0.271E-04
0.256E+02 0.598E+02 -.152E+01 -.275E+02 -.618E+02 0.274E+00 0.194E+01 0.204E+01 0.125E+01 0.246E-04 0.988E-04 0.620E-04
-.173E+02 0.437E+02 -.313E+02 0.197E+02 -.452E+02 0.326E+02 -.247E+01 0.146E+01 -.122E+01 -.126E-03 0.861E-04 -.226E-04
0.856E+02 -.193E+02 -.256E+02 -.924E+02 0.215E+02 0.244E+02 0.673E+01 -.226E+01 0.117E+01 0.260E-03 -.866E-04 0.291E-04
-.185E+02 -.438E+02 -.779E+02 0.217E+02 0.480E+02 0.824E+02 -.331E+01 -.423E+01 -.463E+01 -.135E-03 -.160E-03 -.198E-03
-.451E+02 -.369E+02 0.663E+02 0.502E+02 0.389E+02 -.710E+02 -.512E+01 -.201E+01 0.465E+01 -.639E-05 0.107E-04 -.500E-04
-.853E+00 -.550E+02 -.597E+02 0.181E+01 0.583E+02 0.660E+02 -.966E+00 -.323E+01 -.635E+01 -.668E-04 0.733E-05 0.569E-04
-.202E+02 -.103E+02 -.857E+02 0.196E+02 0.104E+02 0.910E+02 0.597E+00 -.717E-01 -.523E+01 -.775E-05 0.311E-04 0.429E-05
-.937E+02 0.159E+02 -.757E+01 0.987E+02 -.177E+02 0.672E+01 -.492E+01 0.178E+01 0.853E+00 -.160E-05 0.162E-04 -.144E-04
-.374E+02 -.615E+02 0.757E+02 0.405E+02 0.681E+02 -.787E+02 -.314E+01 -.671E+01 0.301E+01 -.103E-05 0.983E-05 -.298E-04
0.146E+02 -.503E+01 -.815E+02 -.146E+02 0.414E+01 0.868E+02 0.790E-01 0.885E+00 -.531E+01 -.467E-04 0.462E-04 0.935E-05
0.421E+02 0.262E+02 0.496E+01 -.452E+02 -.300E+02 -.724E+01 0.310E+01 0.379E+01 0.232E+01 -.506E-04 0.208E-04 -.656E-05
0.416E+02 -.643E+02 -.939E+01 -.438E+02 0.690E+02 0.849E+01 0.223E+01 -.474E+01 0.905E+00 -.353E-04 0.194E-04 0.788E-05
0.113E+02 -.817E+02 0.140E+02 -.115E+02 0.866E+02 -.161E+02 0.185E+00 -.492E+01 0.212E+01 -.974E-05 -.300E-04 0.169E-04
0.430E+01 -.354E+02 -.733E+02 -.405E+01 0.360E+02 0.786E+02 -.229E+00 -.567E+00 -.531E+01 -.118E-04 -.608E-05 0.220E-04
0.621E+02 -.146E+02 -.462E+00 -.668E+02 0.123E+02 -.624E+00 0.475E+01 0.231E+01 0.108E+01 -.875E-05 -.375E-05 0.119E-04
-.332E+02 -.890E+02 0.870E+02 0.350E+02 0.953E+02 -.920E+02 -.182E+01 -.629E+01 0.506E+01 -.615E-05 -.324E-04 -.162E-04
-.365E+02 -.903E+02 -.715E+02 0.368E+02 0.964E+02 0.773E+02 -.292E+00 -.606E+01 -.574E+01 -.751E-05 -.238E-04 0.590E-05
-.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.542E+02 -.706E+00 0.157E+00 0.297E+01 0.252E-04 0.828E-05 -.420E-04
-.710E+02 0.257E+02 -.191E+02 0.735E+02 -.266E+02 0.208E+02 -.244E+01 0.836E+00 -.171E+01 0.735E-04 0.187E-05 -.630E-04
0.375E+02 0.434E+02 -.330E+00 -.401E+02 -.447E+02 0.131E+01 0.263E+01 0.131E+01 -.971E+00 -.531E-04 -.164E-04 -.195E-04
0.709E+01 0.103E+01 0.521E+02 -.764E+01 0.753E+00 -.545E+02 0.548E+00 -.178E+01 0.247E+01 -.232E-04 0.763E-05 -.284E-04
0.373E+02 -.270E+01 -.280E+02 -.397E+02 0.475E+01 0.283E+02 0.233E+01 -.203E+01 -.265E+00 -.147E-03 0.424E-04 -.627E-04
0.180E+02 0.570E+02 -.253E+02 -.191E+02 -.599E+02 0.257E+02 0.105E+01 0.290E+01 -.436E+00 -.912E-04 -.866E-04 -.698E-04
-.260E+02 -.600E+02 -.551E+02 0.274E+02 0.684E+02 0.571E+02 -.113E+01 -.747E+01 -.174E+01 0.623E-04 0.379E-03 0.664E-04
-.763E+02 0.595E+02 -.453E+02 0.834E+02 -.649E+02 0.472E+02 -.610E+01 0.470E+01 -.161E+01 0.308E-03 -.216E-03 0.462E-04
-.701E+02 0.119E+02 0.643E+02 0.750E+02 -.104E+02 -.689E+02 -.511E+01 -.148E+01 0.468E+01 0.155E-04 0.135E-04 -.118E-04
-.347E+02 0.827E+02 -.318E+02 0.364E+02 -.875E+02 0.355E+02 -.189E+01 0.521E+01 -.406E+01 -.160E-05 -.551E-05 -.182E-06
-----------------------------------------------------------------------------------------------
0.402E+02 -.591E+02 -.345E+02 0.192E-12 -.426E-13 -.171E-12 -.402E+02 0.590E+02 0.345E+02 -.108E-02 -.385E-03 -.526E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23895 10.56401 4.70880 0.031958 -0.005618 0.016987
7.78752 7.95331 3.98838 0.016043 0.013592 -0.000807
3.88580 9.14222 3.22991 -0.001249 -0.004194 -0.002816
19.59120 12.76277 7.47548 -0.010542 -0.006902 0.002705
16.71023 11.59912 7.53861 -0.071666 0.011357 -0.018330
18.07601 15.49803 7.47089 0.003386 0.013242 -0.014038
7.85378 9.81708 4.08477 -0.074141 -0.025959 -0.111217
4.83873 10.73227 3.49705 -0.000479 0.001598 -0.006014
10.59904 10.81373 5.23247 -0.105803 -0.056779 -0.033981
13.25605 9.50835 5.21398 -0.011508 0.011988 0.025497
11.02752 8.46480 7.09444 -0.032853 -0.015608 -0.020202
18.40480 11.48592 6.77164 0.068389 -0.066828 0.095090
19.50907 14.49115 6.79963 0.078037 0.091304 0.074001
19.30035 8.42784 6.71267 0.046606 -0.030197 -0.050182
17.35191 6.39736 5.65144 -0.215935 0.165619 -0.073188
17.17968 7.30488 8.56040 0.712197 0.189988 0.680349
8.21939 10.45180 2.60061 0.078997 -0.032352 0.075039
9.05413 10.23103 5.13884 0.114649 0.058225 0.065219
5.57015 11.25307 2.08242 -0.008573 0.000547 0.015414
3.78243 11.95268 3.91635 0.001845 0.015081 -0.015192
18.28651 11.65221 5.13081 0.034035 0.064060 -0.066777
19.00520 9.99010 7.12525 -0.046097 0.052423 -0.003378
19.40355 14.26543 5.14424 -0.031484 0.043201 -0.077576
20.93417 15.32770 7.04057 -0.054327 -0.075305 -0.063067
11.63614 9.55272 5.85391 -0.019346 -0.054172 0.026629
10.14602 9.21434 8.37634 0.104322 0.089055 0.071973
13.88105 11.11646 5.27838 0.064544 0.037627 0.022539
17.93810 7.38219 6.97703 -0.012253 0.054869 0.103256
18.27748 7.69795 9.88326 -1.901987 -0.478194 -1.217657
18.37833 5.14639 5.07589 0.475793 -0.562740 0.142967
5.88871 9.99570 5.58790 0.007187 0.009219 0.001262
6.47651 11.58209 5.06650 -0.006898 -0.005453 -0.000179
7.46616 10.88611 2.15158 -0.060597 0.005456 -0.021498
7.62972 7.48909 4.97264 -0.007884 0.000762 0.018167
8.73799 7.57147 3.58616 0.003630 -0.015447 -0.005019
6.98452 7.62034 3.31388 -0.010373 -0.014626 -0.005023
3.09199 9.27193 2.47832 -0.001769 -0.000399 -0.003559
3.41528 8.79286 4.16265 -0.001529 0.000870 -0.001976
4.55153 8.33969 2.87756 -0.003876 0.006988 0.000056
5.01004 11.71592 1.43994 -0.008440 0.014516 -0.020993
2.92774 11.70060 4.29598 -0.025701 -0.005085 0.008856
11.09343 11.21804 3.89107 0.013250 0.022021 -0.053446
10.55960 11.98540 6.15138 -0.011028 0.021866 0.031495
13.98949 8.47643 6.00908 0.027532 -0.028079 0.014451
13.31923 9.14238 3.76979 -0.027759 -0.031191 -0.044093
10.08473 7.48089 6.48643 0.013093 0.008172 0.008670
12.21301 7.77739 7.67892 -0.005131 0.012452 0.006293
9.19986 9.54648 8.20412 -0.020766 -0.008124 -0.012429
10.62357 9.83534 9.03139 -0.057944 -0.086291 -0.085344
14.61436 11.39274 4.62867 0.011963 0.002186 -0.047767
14.02875 11.56380 6.18027 -0.011305 0.021629 0.025380
19.45842 12.78706 8.57056 0.036108 0.021615 0.007264
20.61505 12.39638 7.28826 0.031083 -0.009843 0.007762
18.67984 12.48274 4.78533 -0.033165 -0.052077 0.037302
16.70558 11.42224 8.62457 0.050471 -0.003780 -0.021798
16.07971 10.83140 7.06604 -0.084232 0.003619 0.036882
16.25361 12.58365 7.34823 -0.007231 -0.030061 0.004275
18.04980 16.50780 7.03087 0.005473 -0.022047 0.003158
18.13830 15.61050 8.56574 0.018240 -0.007959 -0.027528
17.11194 15.01586 7.24840 0.010489 -0.005498 -0.010174
19.61800 15.01940 4.57034 -0.007078 -0.045259 0.041677
20.93902 16.02454 7.71163 -0.000988 0.064923 0.062381
19.63997 8.32517 5.25765 -0.001137 -0.006636 0.037294
20.47681 8.01968 7.53360 -0.012696 -0.020084 -0.007543
16.09278 5.76754 6.14743 0.022040 0.006005 0.012242
17.10119 7.25974 4.46024 0.002958 -0.004966 0.023614
16.06839 8.28837 8.68313 -0.044936 0.019881 -0.018632
16.68769 5.91326 8.75529 -0.027021 -0.024214 -0.008701
18.43593 8.65526 10.09856 0.278405 0.942608 0.283839
19.05293 7.11507 10.07700 1.048509 -0.637231 0.286415
19.12474 5.36487 4.41287 -0.154231 -0.014661 0.106595
18.67109 4.37396 5.69268 -0.179271 0.395297 -0.312871
-----------------------------------------------------------------------------------
total drift: 0.027105 -0.062246 0.018345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4405498072 eV
energy without entropy= -383.4897456104 energy(sigma->0) = -383.45694841
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.673 1.507 0.017 2.196
6 0.671 1.502 0.017 2.191
7 0.667 0.960 0.334 1.961
8 0.673 0.959 0.318 1.950
9 0.678 0.962 0.266 1.905
10 0.679 0.987 0.239 1.905
11 0.679 0.980 0.234 1.893
12 0.666 0.963 0.336 1.965
13 0.672 0.958 0.317 1.948
14 0.673 0.965 0.275 1.912
15 0.679 0.985 0.240 1.904
16 0.678 0.966 0.225 1.870
17 1.243 2.951 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.949 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.231 0.014 3.209
27 0.966 2.233 0.014 3.213
28 0.974 2.197 0.006 3.177
29 0.961 2.253 0.015 3.229
30 0.964 2.227 0.014 3.205
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.164
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
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 0.162
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 0.153
69 0.167 0.004 0.000 0.172
70 0.169 0.005 0.000 0.174
71 0.160 0.004 0.000 0.164
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 695.372
User time (sec): 615.644
System time (sec): 79.727
Elapsed time (sec): 696.945
Maximum memory used (kb): 1304744.
Average memory used (kb): N/A
Minor page faults: 391200
Major page faults: 0
Voluntary context switches: 14297