iterations/neb0_image04_iter73_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 13:46:16
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 0.211 0.528 0.319- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.133 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.556 0.580 0.502- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 43 1.49 42 1.49 18 1.65 25 1.75
10 0.444 0.474 0.350- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.370 0.422 0.478- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.726 0.448- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.50 68 1.50 29 1.71 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.97 8 1.68
20 0.129 0.597 0.266- 41 0.96 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.66
22 0.632 0.500 0.471- 14 1.65 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.67
24 0.695 0.768 0.463- 62 0.98 13 1.66
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 49 1.01 48 1.02 11 1.72
27 0.463 0.556 0.351- 51 1.01 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.71
30 0.610 0.258 0.334- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.11
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.101- 19 0.97
41 0.100 0.584 0.292- 20 0.96
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.470 0.425 0.405- 10 1.51
45 0.446 0.454 0.255- 10 1.49
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.389 0.517- 11 1.48
48 0.310 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.01
50 0.489 0.569 0.311- 27 1.02
51 0.466 0.580 0.411- 27 1.01
52 0.647 0.641 0.567- 4 1.10
53 0.686 0.622 0.482- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.557 0.573 0.574- 5 1.10
56 0.535 0.540 0.473- 5 1.10
57 0.539 0.629 0.487- 5 1.10
58 0.599 0.826 0.463- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.751 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.510- 24 0.98
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.534 0.289 0.404- 15 1.49
66 0.567 0.364 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.50
68 0.554 0.296 0.578- 16 1.50
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.289- 30 1.02
72 0.619 0.220 0.374- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210902120 0.527627230 0.318620370
0.262667810 0.396906320 0.270772790
0.132503600 0.456456240 0.220360030
0.651333330 0.639289350 0.493747510
0.555659920 0.580400340 0.501678840
0.599633220 0.775366660 0.492812480
0.264458890 0.490054680 0.276756460
0.164158820 0.536121670 0.238052470
0.355644280 0.540189300 0.353146150
0.443671860 0.474474670 0.349923000
0.370248060 0.422318040 0.478101470
0.611616840 0.574854430 0.448221110
0.647602770 0.725619370 0.448070940
0.640744060 0.421545630 0.442462700
0.575248610 0.320961830 0.371592000
0.570458760 0.366056220 0.566785720
0.276994410 0.521845290 0.178126400
0.304084190 0.511555190 0.347884280
0.188334110 0.562452150 0.143619800
0.128633610 0.596763360 0.266142050
0.605964770 0.583291560 0.339040610
0.631547650 0.499910140 0.470595160
0.643651000 0.713917400 0.337993670
0.694689910 0.767997400 0.463463350
0.389998370 0.476460930 0.394188540
0.341233360 0.460484650 0.563000610
0.463238410 0.555820800 0.351471490
0.594948330 0.370225900 0.460363250
0.605383680 0.384995940 0.653569300
0.610118530 0.257928950 0.334039340
0.199284680 0.499264230 0.377376020
0.218960630 0.578554240 0.342420990
0.251754100 0.543374700 0.148174440
0.257331580 0.373902260 0.336474090
0.294341040 0.377809060 0.244037640
0.235923300 0.380231690 0.225837200
0.105998630 0.462853090 0.170249120
0.116890910 0.439065470 0.282711850
0.154747470 0.416346530 0.196924760
0.169807390 0.585428990 0.100797520
0.100413300 0.583920970 0.291703710
0.372168290 0.560408240 0.263236770
0.354960460 0.598646250 0.414984690
0.469697800 0.424707120 0.404735740
0.445657790 0.453645940 0.254674880
0.338957490 0.373042510 0.437927600
0.409941350 0.388717290 0.516538220
0.309518210 0.476533190 0.551875460
0.357089000 0.490896100 0.606885320
0.489272730 0.568755130 0.311072160
0.465767630 0.579561280 0.410899070
0.646996960 0.640682900 0.566762770
0.685610920 0.621547550 0.481621060
0.619073680 0.624439390 0.315071440
0.556638590 0.573289390 0.574347770
0.534910880 0.540353130 0.473352800
0.539431340 0.628514690 0.487333020
0.598804850 0.825835670 0.463444040
0.601739050 0.781029940 0.565796590
0.567495290 0.751331460 0.477890390
0.650926120 0.751474740 0.299581660
0.695048720 0.802341170 0.509701020
0.651988800 0.416685900 0.345825030
0.679675920 0.400610950 0.497373320
0.533613840 0.288938470 0.404479920
0.567149930 0.363640180 0.292083990
0.532753010 0.414788430 0.573692770
0.553536630 0.296176480 0.578271850
0.611944570 0.433611620 0.668381290
0.632613560 0.356200640 0.667111580
0.634613440 0.268708330 0.289179750
0.619254670 0.219545980 0.374366950
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)
0.21090212 0.52762723 0.31862037
0.26266781 0.39690632 0.27077279
0.13250360 0.45645624 0.22036003
0.65133333 0.63928935 0.49374751
0.55565992 0.58040034 0.50167884
0.59963322 0.77536666 0.49281248
0.26445889 0.49005468 0.27675646
0.16415882 0.53612167 0.23805247
0.35564428 0.54018930 0.35314615
0.44367186 0.47447467 0.34992300
0.37024806 0.42231804 0.47810147
0.61161684 0.57485443 0.44822111
0.64760277 0.72561937 0.44807094
0.64074406 0.42154563 0.44246270
0.57524861 0.32096183 0.37159200
0.57045876 0.36605622 0.56678572
0.27699441 0.52184529 0.17812640
0.30408419 0.51155519 0.34788428
0.18833411 0.56245215 0.14361980
0.12863361 0.59676336 0.26614205
0.60596477 0.58329156 0.33904061
0.63154765 0.49991014 0.47059516
0.64365100 0.71391740 0.33799367
0.69468991 0.76799740 0.46346335
0.38999837 0.47646093 0.39418854
0.34123336 0.46048465 0.56300061
0.46323841 0.55582080 0.35147149
0.59494833 0.37022590 0.46036325
0.60538368 0.38499594 0.65356930
0.61011853 0.25792895 0.33403934
0.19928468 0.49926423 0.37737602
0.21896063 0.57855424 0.34242099
0.25175410 0.54337470 0.14817444
0.25733158 0.37390226 0.33647409
0.29434104 0.37780906 0.24403764
0.23592330 0.38023169 0.22583720
0.10599863 0.46285309 0.17024912
0.11689091 0.43906547 0.28271185
0.15474747 0.41634653 0.19692476
0.16980739 0.58542899 0.10079752
0.10041330 0.58392097 0.29170371
0.37216829 0.56040824 0.26323677
0.35496046 0.59864625 0.41498469
0.46969780 0.42470712 0.40473574
0.44565779 0.45364594 0.25467488
0.33895749 0.37304251 0.43792760
0.40994135 0.38871729 0.51653822
0.30951821 0.47653319 0.55187546
0.35708900 0.49089610 0.60688532
0.48927273 0.56875513 0.31107216
0.46576763 0.57956128 0.41089907
0.64699696 0.64068290 0.56676277
0.68561092 0.62154755 0.48162106
0.61907368 0.62443939 0.31507144
0.55663859 0.57328939 0.57434777
0.53491088 0.54035313 0.47335280
0.53943134 0.62851469 0.48733302
0.59880485 0.82583567 0.46344404
0.60173905 0.78102994 0.56579659
0.56749529 0.75133146 0.47789039
0.65092612 0.75147474 0.29958166
0.69504872 0.80234117 0.50970102
0.65198880 0.41668590 0.34582503
0.67967592 0.40061095 0.49737332
0.53361384 0.28893847 0.40447992
0.56714993 0.36364018 0.29208399
0.53275301 0.41478843 0.57369277
0.55353663 0.29617648 0.57827185
0.61194457 0.43361162 0.66838129
0.63261356 0.35620064 0.66711158
0.63461344 0.26870833 0.28917975
0.61925467 0.21954598 0.37436695
position of ions in cartesian coordinates (Angst):
6.32706360 10.55254460 4.77930555
7.88003430 7.93812640 4.06159185
3.97510800 9.12912480 3.30540045
19.53999990 12.78578700 7.40621265
16.66979760 11.60800680 7.52518260
17.98899660 15.50733320 7.39218720
7.93376670 9.80109360 4.15134690
4.92476460 10.72243340 3.57078705
10.66932840 10.80378600 5.29719225
13.31015580 9.48949340 5.24884500
11.10744180 8.44636080 7.17152205
18.34850520 11.49708860 6.72331665
19.42808310 14.51238740 6.72106410
19.22232180 8.43091260 6.63694050
17.25745830 6.41923660 5.57388000
17.11376280 7.32112440 8.50178580
8.30983230 10.43690580 2.67189600
9.12252570 10.23110380 5.21826420
5.65002330 11.24904300 2.15429700
3.85900830 11.93526720 3.99213075
18.17894310 11.66583120 5.08560915
18.94642950 9.99820280 7.05892740
19.30953000 14.27834800 5.06990505
20.84069730 15.35994800 6.95195025
11.69995110 9.52921860 5.91282810
10.23700080 9.20969300 8.44500915
13.89715230 11.11641600 5.27207235
17.84844990 7.40451800 6.90544875
18.16151040 7.69991880 9.80353950
18.30355590 5.15857900 5.01059010
5.97854040 9.98528460 5.66064030
6.56881890 11.57108480 5.13631485
7.55262300 10.86749400 2.22261660
7.71994740 7.47804520 5.04711135
8.83023120 7.55618120 3.66056460
7.07769900 7.60463380 3.38755800
3.17995890 9.25706180 2.55373680
3.50672730 8.78130940 4.24067775
4.64242410 8.32693060 2.95387140
5.09422170 11.70857980 1.51196280
3.01239900 11.67841940 4.37555565
11.16504870 11.20816480 3.94855155
10.64881380 11.97292500 6.22477035
14.09093400 8.49414240 6.07103610
13.36973370 9.07291880 3.82012320
10.16872470 7.46085020 6.56891400
12.29824050 7.77434580 7.74807330
9.28554630 9.53066380 8.27813190
10.71267000 9.81792200 9.10327980
14.67818190 11.37510260 4.66608240
13.97302890 11.59122560 6.16348605
19.40990880 12.81365800 8.50144155
20.56832760 12.43095100 7.22431590
18.57221040 12.48878780 4.72607160
16.69915770 11.46578780 8.61521655
16.04732640 10.80706260 7.10029200
16.18294020 12.57029380 7.30999530
17.96414550 16.51671340 6.95166060
18.05217150 15.62059880 8.48694885
17.02485870 15.02662920 7.16835585
19.52778360 15.02949480 4.49372490
20.85146160 16.04682340 7.64551530
19.55966400 8.33371800 5.18737545
20.39027760 8.01221900 7.46059980
16.00841520 5.77876940 6.06719880
17.01449790 7.27280360 4.38125985
15.98259030 8.29576860 8.60539155
16.60609890 5.92352960 8.67407775
18.35833710 8.67223240 10.02571935
18.97840680 7.12401280 10.00667370
19.03840320 5.37416660 4.33769625
18.57764010 4.39091960 5.61550425
--------------------------------------------------------------------------------------------------------
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 563041. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8009. 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 2406
Maximum index for augmentation-charges 1419 (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) : 0.1448738E+04 (-0.4420425E+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 = 14385.51063250
-Hartree energ DENC = -19903.27698544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88114831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01288715
eigenvalues EBANDS = -1103.24004457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.73759013 eV
energy without entropy = 1448.72470298 energy(sigma->0) = 1448.73329441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221090E+04 (-0.1145129E+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 = 14385.51063250
-Hartree energ DENC = -19903.27698544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88114831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03560581
eigenvalues EBANDS = -2324.35236285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.64799051 eV
energy without entropy = 227.61238470 energy(sigma->0) = 227.63612191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5928135E+03 (-0.5895285E+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 = 14385.51063250
-Hartree energ DENC = -19903.27698544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88114831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03490756
eigenvalues EBANDS = -2917.16520955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.16555444 eV
energy without entropy = -365.20046200 energy(sigma->0) = -365.17719029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6829884E+02 (-0.6806643E+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 = 14385.51063250
-Hartree energ DENC = -19903.27698544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88114831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03909790
eigenvalues EBANDS = -2985.46823591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46439046 eV
energy without entropy = -433.50348836 energy(sigma->0) = -433.47742309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1528303E+01 (-0.1525559E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2882973 magnetization
Broyden mixing:
rms(total) = 0.42640E+01 rms(broyden)= 0.42616E+01
rms(prec ) = 0.44241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -19903.27698544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88114831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942508
eigenvalues EBANDS = -2986.99686634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99269370 eV
energy without entropy = -435.03211878 energy(sigma->0) = -435.00583540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594081E+02 (-0.1486315E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3897234 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20332.04457680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18875522
PAW double counting = 10128.84473720 -9983.35795544
entropy T*S EENTRO = 0.04028056
eigenvalues EBANDS = -2532.47546041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05188157 eV
energy without entropy = -389.09216213 energy(sigma->0) = -389.06530842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465523E+01 (-0.1323146E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1001083 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20474.69744960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37884638
PAW double counting = 15022.83380848 -14878.06578849
entropy T*S EENTRO = 0.02333282
eigenvalues EBANDS = -2393.81144614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58635846 eV
energy without entropy = -385.60969128 energy(sigma->0) = -385.59413606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1484317E+01 (-0.1930265E+00)
number of electron 183.9999996 magnetization
augmentation part 6.1950232 magnetization
Broyden mixing:
rms(total) = 0.42694E+00 rms(broyden)= 0.42689E+00
rms(prec ) = 0.44582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2805 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20548.55482722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38389064
PAW double counting = 17252.05993953 -17107.50484671
entropy T*S EENTRO = 0.04199942
eigenvalues EBANDS = -2322.28053490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10204114 eV
energy without entropy = -384.14404056 energy(sigma->0) = -384.11604095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5518437E+00 (-0.6449508E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1672369 magnetization
Broyden mixing:
rms(total) = 0.10888E+00 rms(broyden)= 0.10871E+00
rms(prec ) = 0.12937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.3246 1.0594 1.0594 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20632.29269293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56526013
PAW double counting = 18941.63126298 -18797.38210982
entropy T*S EENTRO = 0.03747571
eigenvalues EBANDS = -2241.86173159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55019743 eV
energy without entropy = -383.58767315 energy(sigma->0) = -383.56268934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6208957E-01 (-0.1988737E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1582637 magnetization
Broyden mixing:
rms(total) = 0.77873E-01 rms(broyden)= 0.77766E-01
rms(prec ) = 0.94876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
2.2429 1.4185 1.0458 1.0458 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20650.44285080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07353311
PAW double counting = 19019.54290429 -18875.26964654
entropy T*S EENTRO = 0.04262299
eigenvalues EBANDS = -2224.18700900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48810786 eV
energy without entropy = -383.53073085 energy(sigma->0) = -383.50231552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2802706E-01 (-0.4163882E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1530330 magnetization
Broyden mixing:
rms(total) = 0.57158E-01 rms(broyden)= 0.57094E-01
rms(prec ) = 0.73182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.0159 2.0159 1.0959 1.0959 0.7352 0.5471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20666.17183852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32861505
PAW double counting = 18996.81777023 -18852.47966929
entropy T*S EENTRO = 0.04242611
eigenvalues EBANDS = -2208.74972246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46008080 eV
energy without entropy = -383.50250691 energy(sigma->0) = -383.47422284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1800979E-01 (-0.1816704E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1551178 magnetization
Broyden mixing:
rms(total) = 0.47607E-01 rms(broyden)= 0.47496E-01
rms(prec ) = 0.61385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
2.4195 2.4195 1.1355 1.1355 0.9983 0.5927 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20680.68475450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56342672
PAW double counting = 18984.56304151 -18840.17864448
entropy T*S EENTRO = 0.04444732
eigenvalues EBANDS = -2194.50192568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44207101 eV
energy without entropy = -383.48651833 energy(sigma->0) = -383.45688679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1559344E-01 (-0.1497823E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1515844 magnetization
Broyden mixing:
rms(total) = 0.31593E-01 rms(broyden)= 0.31447E-01
rms(prec ) = 0.42108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
2.6001 2.6001 1.0946 1.0946 0.9903 0.9903 0.5437 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20699.72764132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89368890
PAW double counting = 18983.71350779 -18839.28726415
entropy T*S EENTRO = 0.04395466
eigenvalues EBANDS = -2175.81506155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42647758 eV
energy without entropy = -383.47043224 energy(sigma->0) = -383.44112913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8964780E-03 (-0.1876286E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1496242 magnetization
Broyden mixing:
rms(total) = 0.22400E-01 rms(broyden)= 0.22310E-01
rms(prec ) = 0.30882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
3.1637 2.5554 1.1200 1.1200 0.9966 0.9966 0.9255 0.5054 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20709.94093295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02877614
PAW double counting = 18968.39791182 -18823.95967713
entropy T*S EENTRO = 0.04479685
eigenvalues EBANDS = -2165.75058688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42737405 eV
energy without entropy = -383.47217091 energy(sigma->0) = -383.44230634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5445534E-02 (-0.1059951E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1485568 magnetization
Broyden mixing:
rms(total) = 0.19129E-01 rms(broyden)= 0.19055E-01
rms(prec ) = 0.24531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
3.7495 2.4816 1.8201 1.1106 1.1106 0.9614 0.9614 0.8380 0.4772 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20721.53722884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14895728
PAW double counting = 18944.89028502 -18800.43484189
entropy T*S EENTRO = 0.04485157
eigenvalues EBANDS = -2154.29718083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43281959 eV
energy without entropy = -383.47767116 energy(sigma->0) = -383.44777011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1242637E-01 (-0.6743956E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1478760 magnetization
Broyden mixing:
rms(total) = 0.10404E-01 rms(broyden)= 0.10349E-01
rms(prec ) = 0.13736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
4.4403 2.3923 2.3923 1.0173 1.0173 1.1251 1.1251 1.0115 0.6968 0.4692
0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20732.38106118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23605089
PAW double counting = 18931.35354122 -18786.89685008
entropy T*S EENTRO = 0.04597327
eigenvalues EBANDS = -2143.55523818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44524596 eV
energy without entropy = -383.49121923 energy(sigma->0) = -383.46057038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9949714E-02 (-0.3178246E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1477081 magnetization
Broyden mixing:
rms(total) = 0.71529E-02 rms(broyden)= 0.71478E-02
rms(prec ) = 0.90271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
5.0520 2.4911 2.4911 1.1414 1.1414 1.0963 1.0963 1.0494 0.6746 0.6746
0.4733 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20738.22653634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26430044
PAW double counting = 18926.37432603 -18781.91701725
entropy T*S EENTRO = 0.04691302
eigenvalues EBANDS = -2137.74951965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45519567 eV
energy without entropy = -383.50210869 energy(sigma->0) = -383.47083335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7020496E-02 (-0.8467701E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1480412 magnetization
Broyden mixing:
rms(total) = 0.59075E-02 rms(broyden)= 0.58975E-02
rms(prec ) = 0.72626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
5.2156 2.5122 2.5122 1.1510 1.1510 1.0891 1.0718 1.0718 0.7727 0.7727
0.7125 0.4714 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20740.56644133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26378549
PAW double counting = 18928.58222545 -18784.12328226
entropy T*S EENTRO = 0.04808885
eigenvalues EBANDS = -2135.41893048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46221617 eV
energy without entropy = -383.51030502 energy(sigma->0) = -383.47824579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.3379870E-02 (-0.2393343E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1479893 magnetization
Broyden mixing:
rms(total) = 0.54289E-02 rms(broyden)= 0.54219E-02
rms(prec ) = 0.67631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
5.2223 2.5118 2.5118 1.1399 1.1399 1.0898 1.0680 1.0680 0.7864 0.7864
0.7038 0.4708 0.3290 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20741.16807663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26098823
PAW double counting = 18932.37621035 -18787.91678929
entropy T*S EENTRO = 0.04910068
eigenvalues EBANDS = -2134.81936747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46559604 eV
energy without entropy = -383.51469672 energy(sigma->0) = -383.48196293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1265595E-02 (-0.7450307E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1479045 magnetization
Broyden mixing:
rms(total) = 0.57188E-02 rms(broyden)= 0.57161E-02
rms(prec ) = 0.71116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
5.2215 2.5112 2.5112 1.1416 1.1416 1.0914 1.0661 1.0661 0.7958 0.7958
0.7038 0.4705 0.3294 0.3380 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20741.27199877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25862845
PAW double counting = 18933.57735958 -18789.11783105
entropy T*S EENTRO = 0.04972140
eigenvalues EBANDS = -2134.71507934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46686164 eV
energy without entropy = -383.51658304 energy(sigma->0) = -383.48343544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6685587E-04 (-0.1920249E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1479283 magnetization
Broyden mixing:
rms(total) = 0.56305E-02 rms(broyden)= 0.56304E-02
rms(prec ) = 0.69749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
5.4332 2.5698 2.5698 1.4049 1.1845 1.1006 1.1006 1.0145 1.0145 0.9417
0.9417 0.6892 0.3291 0.4716 0.6340 0.6340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20741.26655513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25814234
PAW double counting = 18933.71916247 -18789.25954842
entropy T*S EENTRO = 0.04958584
eigenvalues EBANDS = -2134.72005370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46692849 eV
energy without entropy = -383.51651433 energy(sigma->0) = -383.48345711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4556695E-04 (-0.1661083E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1480247 magnetization
Broyden mixing:
rms(total) = 0.50146E-02 rms(broyden)= 0.50065E-02
rms(prec ) = 0.62162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
6.0080 2.2571 2.8244 2.4876 1.5036 1.5036 1.0618 1.0618 1.0967 0.9335
0.9335 0.7367 0.7367 0.3291 0.4723 0.6777 0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20741.57457215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25982527
PAW double counting = 18933.40991892 -18788.95040367
entropy T*S EENTRO = 0.04828755
eigenvalues EBANDS = -2134.41236807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46697406 eV
energy without entropy = -383.51526161 energy(sigma->0) = -383.48306991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5598628E-02 (-0.7570782E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1478734 magnetization
Broyden mixing:
rms(total) = 0.32972E-02 rms(broyden)= 0.32726E-02
rms(prec ) = 0.39188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
6.5725 2.5467 3.1213 2.2874 2.2874 1.2080 1.2080 1.0413 1.0413 0.8230
0.8230 0.8934 0.8097 0.8097 0.7343 0.3291 0.4723 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20742.59992868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25351204
PAW double counting = 18939.65942313 -18795.19898535
entropy T*S EENTRO = 0.04613118
eigenvalues EBANDS = -2133.38506310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47257269 eV
energy without entropy = -383.51870387 energy(sigma->0) = -383.48794975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3204482E-02 (-0.4377030E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1477185 magnetization
Broyden mixing:
rms(total) = 0.34229E-02 rms(broyden)= 0.34134E-02
rms(prec ) = 0.37870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
6.6678 2.6916 3.1867 2.3089 2.3089 0.9355 0.9355 1.1896 1.1896 1.0211
1.0211 0.9501 0.8025 0.8025 0.7453 0.3291 0.4722 0.5975 0.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.01454768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24636654
PAW double counting = 18940.92993522 -18796.46870722
entropy T*S EENTRO = 0.04495971
eigenvalues EBANDS = -2132.96612183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47577717 eV
energy without entropy = -383.52073688 energy(sigma->0) = -383.49076374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1075748E-02 (-0.6669382E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1477618 magnetization
Broyden mixing:
rms(total) = 0.23034E-02 rms(broyden)= 0.22973E-02
rms(prec ) = 0.26721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
7.0379 2.8371 3.4074 2.4032 2.4032 1.1169 1.1169 1.1779 1.1779 0.9888
0.9888 1.0457 0.8433 0.8433 0.3291 0.4722 0.7142 0.7142 0.6763 0.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.12822264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24453694
PAW double counting = 18940.28998617 -18795.82862040
entropy T*S EENTRO = 0.04415890
eigenvalues EBANDS = -2132.85102998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47685292 eV
energy without entropy = -383.52101181 energy(sigma->0) = -383.49157255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2252120E-02 (-0.1526925E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1477707 magnetization
Broyden mixing:
rms(total) = 0.15916E-02 rms(broyden)= 0.15796E-02
rms(prec ) = 0.18427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
7.4598 2.9131 3.8875 2.4464 2.4464 1.6966 1.2348 1.2348 0.9938 0.9938
1.0090 1.0090 0.8135 0.8135 0.8679 0.8679 0.7910 0.3291 0.4722 0.6373
0.6373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.41289940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24163710
PAW double counting = 18939.54951915 -18795.08803095
entropy T*S EENTRO = 0.04299373
eigenvalues EBANDS = -2132.56466277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47910504 eV
energy without entropy = -383.52209877 energy(sigma->0) = -383.49343628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1733963E-02 (-0.2231992E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1476645 magnetization
Broyden mixing:
rms(total) = 0.17415E-02 rms(broyden)= 0.17329E-02
rms(prec ) = 0.18531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
7.4809 4.1442 2.9327 2.5154 2.5154 1.8204 1.2874 1.0222 1.0222 0.8785
0.8785 1.0242 1.0242 1.0077 1.0077 0.3291 0.4722 0.7528 0.7528 0.6654
0.6445 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.66074683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24119489
PAW double counting = 18939.09599013 -18794.63497145
entropy T*S EENTRO = 0.04202662
eigenvalues EBANDS = -2132.31667046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48083900 eV
energy without entropy = -383.52286561 energy(sigma->0) = -383.49484787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5602642E-03 (-0.1268974E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1476453 magnetization
Broyden mixing:
rms(total) = 0.17759E-02 rms(broyden)= 0.17733E-02
rms(prec ) = 0.18778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
7.5604 4.1905 2.9503 2.5390 2.5390 1.5377 1.4373 0.8531 0.8531 1.0611
1.0611 1.1215 1.0246 1.0246 0.9443 0.7457 0.7457 0.3291 0.7639 0.7639
0.4722 0.6323 0.6323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.71283340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24070524
PAW double counting = 18939.21781840 -18794.75686524
entropy T*S EENTRO = 0.04157561
eigenvalues EBANDS = -2132.26413796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48139926 eV
energy without entropy = -383.52297487 energy(sigma->0) = -383.49525780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1021136E-03 (-0.1316282E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1476534 magnetization
Broyden mixing:
rms(total) = 0.13482E-02 rms(broyden)= 0.13475E-02
rms(prec ) = 0.14747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
7.7203 4.3830 2.9775 2.5772 2.5772 1.5551 1.5551 1.0193 1.0193 1.0279
1.0279 1.0964 1.0964 1.0265 1.0265 0.7918 0.7918 0.7863 0.7863 0.3291
0.6546 0.6546 0.4722 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.73081054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24059888
PAW double counting = 18939.23576477 -18794.77473433
entropy T*S EENTRO = 0.04133613
eigenvalues EBANDS = -2132.24599437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48150138 eV
energy without entropy = -383.52283751 energy(sigma->0) = -383.49528009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2707324E-03 (-0.5961333E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1476936 magnetization
Broyden mixing:
rms(total) = 0.16611E-02 rms(broyden)= 0.16598E-02
rms(prec ) = 0.17801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
7.7238 4.4195 2.9547 2.5667 2.5667 1.5727 1.5727 0.9559 0.9559 1.0760
1.0760 1.1011 1.1011 0.9861 0.9861 0.7996 0.7996 0.3291 0.7817 0.7817
0.4722 0.6576 0.6576 0.5916 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.77442016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24035735
PAW double counting = 18939.00296175 -18794.54193916
entropy T*S EENTRO = 0.04074305
eigenvalues EBANDS = -2132.20181304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48177211 eV
energy without entropy = -383.52251516 energy(sigma->0) = -383.49535313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.4818732E-04 (-0.3150804E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1476681 magnetization
Broyden mixing:
rms(total) = 0.15626E-02 rms(broyden)= 0.15620E-02
rms(prec ) = 0.16840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
7.7249 4.4183 2.9530 2.5667 2.5667 1.5733 1.5733 0.9569 0.9569 1.0757
1.0757 1.1013 1.1013 0.9856 0.9856 0.8000 0.8000 0.3291 0.7814 0.7814
0.4722 0.6577 0.6577 0.5914 0.7184 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.76112746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24033461
PAW double counting = 18939.26209260 -18794.80105750
entropy T*S EENTRO = 0.04119622
eigenvalues EBANDS = -2132.21550049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48172392 eV
energy without entropy = -383.52292014 energy(sigma->0) = -383.49545600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2629045E-04 (-0.8070333E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1476473 magnetization
Broyden mixing:
rms(total) = 0.11626E-02 rms(broyden)= 0.11607E-02
rms(prec ) = 0.12658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
7.9997 4.8734 2.6103 2.6103 2.8541 2.5251 2.0965 1.4419 1.4419 0.9831
0.9831 1.0041 1.0041 1.1759 0.9932 0.9932 0.9202 0.9202 0.7686 0.7686
0.3291 0.7807 0.6914 0.6914 0.4722 0.5529 0.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.74748742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24013508
PAW double counting = 18939.36049706 -18794.89935716
entropy T*S EENTRO = 0.04177623
eigenvalues EBANDS = -2132.22959951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48169763 eV
energy without entropy = -383.52347386 energy(sigma->0) = -383.49562304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4096545E-03 (-0.9683515E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1476811 magnetization
Broyden mixing:
rms(total) = 0.10608E-02 rms(broyden)= 0.10578E-02
rms(prec ) = 0.11125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
8.0860 4.9096 3.0579 3.0579 2.6965 2.6965 2.1231 1.5687 1.5687 0.9760
0.9760 1.0314 1.0314 1.1900 1.0164 1.0164 0.9196 0.9196 0.7439 0.7439
0.7563 0.7596 0.7596 0.3291 0.6115 0.6115 0.4722 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.78241768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23950948
PAW double counting = 18939.10889644 -18794.64767269
entropy T*S EENTRO = 0.04227523
eigenvalues EBANDS = -2132.19503616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48210729 eV
energy without entropy = -383.52438251 energy(sigma->0) = -383.49619903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8115186E-04 (-0.7823377E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1476371 magnetization
Broyden mixing:
rms(total) = 0.74344E-03 rms(broyden)= 0.73018E-03
rms(prec ) = 0.79333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
8.2203 5.0676 3.3194 3.3194 2.8102 2.5779 2.1829 0.9922 0.9922 1.3720
1.3720 1.3061 1.1275 1.1275 0.9085 0.9085 0.9931 0.9931 0.3291 0.7450
0.7450 0.8373 0.8373 0.7939 0.4722 0.6609 0.6609 0.5722 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.78776501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23968331
PAW double counting = 18939.58773518 -18795.12659330
entropy T*S EENTRO = 0.04334796
eigenvalues EBANDS = -2132.19093467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48218844 eV
energy without entropy = -383.52553640 energy(sigma->0) = -383.49663776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4546862E-04 (-0.1250472E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1476686 magnetization
Broyden mixing:
rms(total) = 0.96261E-03 rms(broyden)= 0.95527E-03
rms(prec ) = 0.10192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
8.2314 5.0124 3.3550 3.3550 2.7443 2.6341 2.0358 1.5628 1.0033 1.0033
1.1873 1.1873 1.2678 1.2678 0.9076 0.9076 0.9842 0.9842 0.7546 0.7546
0.8810 0.8063 0.8063 0.3291 0.6744 0.6744 0.4722 0.5557 0.5557 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.78734307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23969888
PAW double counting = 18939.61075004 -18795.14957277
entropy T*S EENTRO = 0.04405928
eigenvalues EBANDS = -2132.19216436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48223391 eV
energy without entropy = -383.52629319 energy(sigma->0) = -383.49692033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2077444E-05 (-0.3178971E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1476686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.51063250
-Hartree energ DENC = -20743.78560956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23966693
PAW double counting = 18939.59866465 -18795.13747748
entropy T*S EENTRO = 0.04412823
eigenvalues EBANDS = -2132.19394684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48223598 eV
energy without entropy = -383.52636422 energy(sigma->0) = -383.49694539
--------------------------------------------------------------------------------------------------------
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 -57.5686 2 -57.4103 3 -57.9550 4 -57.6496 5 -57.5300
6 -58.0288 7 -93.0390 8 -93.5030 9 -93.0160 10 -92.7562
11 -92.7376 12 -93.1704 13 -93.5714 14 -93.1414 15 -92.8219
16 -92.8374 17 -79.3596 18 -79.6641 19 -80.4179 20 -80.2195
21 -79.5526 22 -79.8072 23 -80.5168 24 -80.2987 25 -71.9264
26 -72.1846 27 -72.2018 28 -71.9421 29 -72.3383 30 -72.2739
31 -41.6901 32 -41.5882 33 -43.4104 34 -41.2157 35 -41.1742
36 -41.2786 37 -41.7453 38 -41.7831 39 -41.7133 40 -44.7970
41 -44.7268 42 -39.6914 43 -39.7278 44 -39.6011 45 -39.7731
46 -39.7023 47 -39.8141 48 -42.8874 49 -42.9397 50 -42.8192
51 -42.9697 52 -41.7791 53 -41.6878 54 -43.5916 55 -41.3740
56 -41.2938 57 -41.4492 58 -41.8151 59 -41.8450 60 -41.7911
61 -44.8229 62 -44.6602 63 -39.9440 64 -39.8619 65 -39.8550
66 -39.8514 67 -39.7236 68 -39.8020 69 -43.0643 70 -43.0385
71 -42.9662 72 -43.0316
E-fermi : -5.1441 XC(G=0): -1.0524 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0718 2.00000
2 -25.0064 2.00000
3 -24.5001 2.00000
4 -24.4555 2.00000
5 -24.1724 2.00000
6 -24.0336 2.00000
7 -23.6629 2.00000
8 -23.5051 2.00000
9 -20.5703 2.00000
10 -20.4976 2.00000
11 -20.3723 2.00000
12 -20.3023 2.00000
13 -19.5637 2.00000
14 -19.4713 2.00000
15 -17.2931 2.00000
16 -17.2153 2.00000
17 -16.8078 2.00000
18 -16.6899 2.00000
19 -16.3924 2.00000
20 -16.2726 2.00000
21 -13.7145 2.00000
22 -13.5857 2.00000
23 -13.3818 2.00000
24 -13.1898 2.00000
25 -12.7923 2.00000
26 -12.7779 2.00000
27 -12.5592 2.00000
28 -12.5031 2.00000
29 -12.2870 2.00000
30 -12.0972 2.00000
31 -11.7432 2.00000
32 -11.5901 2.00000
33 -11.4458 2.00000
34 -11.3999 2.00000
35 -11.3322 2.00000
36 -11.2638 2.00000
37 -10.5836 2.00000
38 -10.4956 2.00000
39 -10.2542 2.00000
40 -10.1599 2.00000
41 -10.0092 2.00000
42 -9.9148 2.00000
43 -9.8541 2.00000
44 -9.7678 2.00000
45 -9.6573 2.00000
46 -9.6336 2.00000
47 -9.5388 2.00000
48 -9.4790 2.00000
49 -9.4150 2.00000
50 -9.3461 2.00000
51 -9.2795 2.00000
52 -9.2109 2.00000
53 -9.1303 2.00000
54 -9.0820 2.00000
55 -9.0634 2.00000
56 -8.9181 2.00000
57 -8.8095 2.00000
58 -8.6912 2.00000
59 -8.6483 2.00000
60 -8.6131 2.00000
61 -8.4836 2.00000
62 -8.4224 2.00000
63 -8.2339 2.00000
64 -8.1705 2.00000
65 -8.1092 2.00000
66 -8.0519 2.00000
67 -7.9237 2.00000
68 -7.8970 2.00000
69 -7.8689 2.00000
70 -7.7762 2.00000
71 -7.5503 2.00000
72 -7.4629 2.00000
73 -7.4583 2.00000
74 -7.3422 2.00000
75 -7.2092 2.00000
76 -7.1216 2.00000
77 -7.0827 2.00000
78 -7.0196 2.00000
79 -6.8920 2.00000
80 -6.8126 2.00000
81 -6.7860 2.00000
82 -6.7049 2.00000
83 -6.6989 2.00000
84 -6.5394 2.00000
85 -6.1037 2.00000
86 -6.0479 2.00000
87 -5.9228 2.00000
88 -5.8410 2.00001
89 -5.5186 2.02361
90 -5.3701 2.06779
91 -5.3143 2.00390
92 -5.2799 1.90468
93 -0.8443 -0.00000
94 -0.7408 -0.00000
95 -0.3932 -0.00000
96 -0.3044 -0.00000
97 -0.1932 -0.00000
98 -0.1213 -0.00000
99 -0.0328 -0.00000
100 -0.0121 -0.00000
101 0.1638 -0.00000
102 0.2391 0.00000
103 0.2787 0.00000
104 0.3481 0.00000
105 0.3692 0.00000
106 0.3996 0.00000
107 0.5081 0.00000
108 0.5167 0.00000
109 0.5597 0.00000
110 0.6086 0.00000
111 0.6474 0.00000
112 0.6481 0.00000
113 0.6552 0.00000
114 0.6957 0.00000
115 0.7330 0.00000
116 0.7605 0.00000
117 0.8094 0.00000
118 0.8135 0.00000
119 0.8285 0.00000
120 0.8475 0.00000
121 0.8962 0.00000
122 0.9039 0.00000
123 0.9354 0.00000
124 1.0320 0.00000
125 1.0431 0.00000
126 1.0705 0.00000
127 1.0768 0.00000
128 1.1022 0.00000
129 1.1275 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 17.998 0.002 0.004 -0.001 -0.005 -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 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.099 0.197 -0.034 0.015 0.031 -0.006
-3.079 1.333 -0.075 -0.156 0.035 -0.008 -0.017 0.004
0.099 -0.075 1.589 -0.000 -0.006 0.137 -0.003 0.005
0.197 -0.156 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.034 0.035 -0.006 0.002 1.605 0.005 -0.002 0.125
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
-0.006 0.004 0.005 -0.002 0.125 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 4949.30538 3992.29011 5443.90257 634.57364 -455.86010 1319.51384
Hartree 6934.83130 6123.70298 7685.26943 541.81949 -388.02159 1279.83037
E(xc) -723.86440 -724.12000 -723.97875 0.24267 -0.29929 -0.12226
Local -13874.32397-12105.61672-15097.30376 -1169.83422 823.29084 -2603.05617
n-local -65.47108 -63.09661 -64.10163 -0.21454 0.23943 -1.52145
augment 10.93709 10.24273 10.01172 -0.32449 1.42588 -0.00511
Kinetic 2745.92650 2742.30854 2722.52500 -5.82422 19.25634 5.94907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8964367 -11.5262369 -10.9126773 0.4383330 0.0315092 0.5882908
in kB -1.7617607 -2.0518973 -1.9426716 0.0780319 0.0056093 0.1047274
external PRESSURE = -1.9187765 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
-----------------------------------------------------------------------------------------------
0.982E+02 -.317E+02 -.106E+03 -.970E+02 0.304E+02 0.103E+03 -.120E+01 0.136E+01 0.325E+01 0.137E-02 -.459E-03 0.641E-03
0.568E+02 0.183E+03 0.261E+02 -.565E+02 -.180E+03 -.257E+02 -.370E+00 -.296E+01 -.334E+00 0.140E-02 0.175E-03 -.969E-04
0.154E+03 0.112E+03 0.252E+02 -.152E+03 -.110E+03 -.250E+02 -.169E+01 -.258E+01 -.228E+00 0.853E-03 -.154E-03 0.466E-04
-.133E+03 -.291E+02 -.102E+03 0.130E+03 0.293E+02 0.993E+02 0.249E+01 -.243E+00 0.262E+01 -.143E-02 0.236E-04 -.568E-03
0.741E+02 -.596E+02 -.996E+02 -.712E+02 0.592E+02 0.984E+02 -.290E+01 0.332E+00 0.121E+01 -.244E-02 0.183E-03 -.167E-02
0.543E+02 -.149E+03 -.621E+02 -.521E+02 0.147E+03 0.608E+02 -.219E+01 0.174E+01 0.127E+01 -.935E-03 -.556E-03 0.275E-03
0.829E+02 0.559E+02 -.569E+00 -.851E+02 -.576E+02 -.808E+00 0.229E+01 0.178E+01 0.144E+01 0.187E-02 -.234E-03 0.774E-04
0.116E+03 0.225E+02 -.203E+02 -.116E+03 -.254E+02 0.221E+02 0.993E-01 0.290E+01 -.180E+01 0.936E-03 -.333E-03 0.236E-04
-.223E+02 -.160E+03 0.243E+02 0.239E+02 0.163E+03 -.256E+02 -.159E+01 -.231E+01 0.123E+01 0.281E-02 -.758E-03 0.692E-05
-.520E+02 0.990E+02 0.772E+02 0.534E+02 -.996E+02 -.778E+02 -.136E+01 0.500E+00 0.835E+00 0.684E-03 0.186E-02 -.469E-03
0.150E+02 0.163E+03 -.770E+02 -.153E+02 -.165E+03 0.784E+02 0.269E+00 0.228E+01 -.158E+01 0.976E-03 0.127E-02 -.101E-02
-.415E+02 -.503E+02 -.481E+02 0.394E+02 0.531E+02 0.488E+02 0.208E+01 -.278E+01 -.705E+00 -.168E-02 -.637E-05 -.118E-02
-.396E+02 -.889E+02 -.550E+02 0.378E+02 0.885E+02 0.576E+02 0.176E+01 0.360E+00 -.250E+01 -.120E-02 -.487E-03 -.257E-03
-.207E+03 0.103E+03 0.509E+02 0.209E+03 -.105E+03 -.524E+02 -.206E+01 0.233E+01 0.156E+01 -.201E-02 -.333E-03 -.512E-02
0.523E+02 0.996E+02 0.880E+02 -.543E+02 -.100E+03 -.898E+02 0.209E+01 0.440E+00 0.177E+01 -.851E-03 0.143E-02 -.105E-02
0.747E+02 0.112E+03 -.999E+02 -.762E+02 -.112E+03 0.102E+03 0.119E+01 0.861E-01 -.201E+01 -.655E-02 -.701E-03 -.120E-01
-.851E+02 -.578E+02 0.264E+03 0.121E+03 0.535E+02 -.275E+03 -.357E+02 0.431E+01 0.111E+02 0.250E-02 -.104E-02 -.125E-04
0.761E+02 -.596E+02 -.105E+03 -.832E+02 0.573E+02 0.122E+03 0.716E+01 0.236E+01 -.177E+02 0.353E-02 -.581E-03 0.987E-03
0.642E+02 -.113E+03 0.242E+03 -.302E+02 0.105E+03 -.240E+03 -.339E+02 0.864E+01 -.163E+01 0.176E-02 -.960E-03 -.101E-02
0.233E+03 -.228E+03 -.539E+02 -.217E+03 0.261E+03 0.457E+02 -.159E+02 -.334E+02 0.805E+01 0.494E-03 -.352E-03 0.697E-03
-.194E+02 0.178E+02 0.287E+03 0.140E+01 -.457E+02 -.304E+03 0.181E+02 0.279E+02 0.171E+02 -.273E-02 -.790E-03 -.161E-02
-.214E+03 0.463E+02 -.800E+02 0.220E+03 -.446E+02 0.943E+02 -.627E+01 -.169E+01 -.143E+02 -.273E-02 0.167E-02 -.385E-02
-.876E+02 -.114E+03 0.252E+03 0.781E+02 0.808E+02 -.258E+03 0.954E+01 0.333E+02 0.550E+01 -.135E-02 -.170E-02 -.801E-03
-.307E+03 -.177E+03 -.259E+02 0.333E+03 0.165E+03 0.211E+01 -.262E+02 0.126E+02 0.240E+02 -.181E-02 -.695E-03 -.239E-03
-.586E+01 0.527E+02 -.983E+01 0.542E+01 -.544E+02 0.107E+02 0.453E+00 0.163E+01 -.853E+00 0.269E-02 0.618E-03 -.200E-03
0.962E+02 0.404E+02 -.203E+03 -.951E+02 -.554E+02 0.206E+03 -.122E+01 0.149E+02 -.313E+01 0.739E-03 0.757E-03 -.148E-02
0.367E+01 -.125E+03 0.785E+02 -.180E+02 0.125E+03 -.860E+02 0.144E+02 -.659E+00 0.722E+01 -.265E-02 -.982E-03 -.176E-02
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0.439E+02 0.274E+02 -.721E+02 -.455E+02 -.300E+02 0.763E+02 0.162E+01 0.266E+01 -.422E+01 0.309E-03 -.288E-04 0.212E-03
0.880E+01 -.740E+02 -.423E+02 -.765E+01 0.788E+02 0.440E+02 -.116E+01 -.484E+01 -.175E+01 0.338E-03 -.162E-03 0.199E-03
0.450E+02 -.484E+02 0.767E+02 -.511E+02 0.520E+02 -.806E+02 0.608E+01 -.358E+01 0.386E+01 0.509E-03 -.216E-03 -.498E-04
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0.717E+02 0.142E+02 0.469E+02 -.755E+02 -.136E+02 -.506E+02 0.387E+01 -.570E+00 0.366E+01 0.345E-03 -.497E-04 0.108E-03
0.566E+02 0.403E+02 -.476E+02 -.589E+02 -.420E+02 0.521E+02 0.228E+01 0.175E+01 -.450E+01 0.223E-03 0.775E-04 -.307E-04
0.316E+01 0.678E+02 0.275E+02 0.507E-01 -.718E+02 -.293E+02 -.323E+01 0.395E+01 0.173E+01 0.177E-03 0.126E-03 0.900E-06
0.649E+02 -.606E+02 0.932E+02 -.697E+02 0.648E+02 -.991E+02 0.468E+01 -.407E+01 0.573E+01 0.358E-03 -.188E-03 -.144E-03
0.114E+03 0.146E+01 -.449E+02 -.121E+03 -.352E+01 0.484E+02 0.748E+01 0.200E+01 -.338E+01 0.159E-03 0.207E-04 0.162E-03
-.113E+02 -.348E+02 0.487E+02 0.123E+02 0.357E+02 -.515E+02 -.104E+01 -.874E+00 0.284E+01 0.645E-03 -.361E-03 0.253E-03
0.824E+01 -.626E+02 -.278E+02 -.829E+01 0.650E+02 0.297E+02 0.340E-01 -.242E+01 -.191E+01 0.460E-03 -.562E-03 -.950E-04
-.132E+02 0.392E+02 -.897E+01 0.147E+02 -.411E+02 0.105E+02 -.155E+01 0.196E+01 -.162E+01 -.540E-03 0.609E-03 -.522E-03
-.644E+01 0.250E+02 0.559E+02 0.654E+01 -.259E+02 -.590E+02 -.117E+00 0.877E+00 0.297E+01 0.169E-04 0.499E-03 0.571E-03
0.262E+02 0.600E+02 -.185E+01 -.281E+02 -.621E+02 0.598E+00 0.194E+01 0.206E+01 0.126E+01 0.459E-03 0.565E-03 -.372E-04
-.170E+02 0.436E+02 -.317E+02 0.196E+02 -.451E+02 0.330E+02 -.252E+01 0.145E+01 -.123E+01 -.130E-03 0.628E-03 -.658E-03
0.863E+02 -.185E+02 -.262E+02 -.930E+02 0.207E+02 0.250E+02 0.675E+01 -.218E+01 0.114E+01 0.288E-03 0.476E-04 -.204E-03
-.185E+02 -.435E+02 -.789E+02 0.220E+02 0.479E+02 0.838E+02 -.339E+01 -.426E+01 -.478E+01 0.920E-04 0.415E-04 -.419E-03
-.464E+02 -.354E+02 0.641E+02 0.517E+02 0.372E+02 -.683E+02 -.537E+01 -.185E+01 0.428E+01 -.129E-02 -.677E-03 0.511E-03
0.355E+01 -.586E+02 -.593E+02 -.305E+01 0.622E+02 0.659E+02 -.458E+00 -.349E+01 -.639E+01 -.451E-03 -.987E-03 -.130E-02
-.213E+02 -.106E+02 -.856E+02 0.208E+02 0.108E+02 0.908E+02 0.581E+00 -.880E-01 -.523E+01 -.353E-03 0.159E-03 -.815E-04
-.944E+02 0.154E+02 -.747E+01 0.994E+02 -.172E+02 0.661E+01 -.495E+01 0.173E+01 0.826E+00 -.356E-03 0.738E-04 -.216E-03
-.373E+02 -.615E+02 0.768E+02 0.405E+02 0.681E+02 -.799E+02 -.315E+01 -.669E+01 0.314E+01 -.213E-03 0.206E-03 -.489E-03
0.118E+02 -.703E+01 -.828E+02 -.117E+02 0.632E+01 0.881E+02 -.868E-01 0.721E+00 -.533E+01 -.625E-03 0.388E-03 -.187E-03
0.410E+02 0.272E+02 0.105E+01 -.442E+02 -.312E+02 -.311E+01 0.307E+01 0.396E+01 0.208E+01 -.107E-02 -.163E-03 -.850E-03
0.421E+02 -.641E+02 -.909E+01 -.445E+02 0.688E+02 0.807E+01 0.240E+01 -.466E+01 0.104E+01 -.693E-03 0.682E-04 -.416E-03
0.113E+02 -.819E+02 0.141E+02 -.115E+02 0.868E+02 -.162E+02 0.179E+00 -.492E+01 0.213E+01 -.227E-03 -.476E-04 0.235E-04
0.416E+01 -.357E+02 -.734E+02 -.392E+01 0.362E+02 0.786E+02 -.233E+00 -.569E+00 -.531E+01 -.223E-03 -.460E-04 0.329E-03
0.620E+02 -.149E+02 -.247E+00 -.668E+02 0.126E+02 -.846E+00 0.476E+01 0.231E+01 0.109E+01 -.423E-03 -.276E-03 -.356E-04
-.336E+02 -.887E+02 0.874E+02 0.355E+02 0.949E+02 -.925E+02 -.185E+01 -.626E+01 0.507E+01 -.157E-03 -.724E-04 -.403E-03
-.371E+02 -.883E+02 -.722E+02 0.375E+02 0.938E+02 0.777E+02 -.334E+00 -.574E+01 -.569E+01 -.160E-03 0.206E-03 0.322E-03
-.466E+02 0.150E+02 0.516E+02 0.474E+02 -.152E+02 -.546E+02 -.711E+00 0.150E+00 0.301E+01 -.564E-03 -.279E-03 -.326E-03
-.714E+02 0.263E+02 -.192E+02 0.739E+02 -.272E+02 0.209E+02 -.243E+01 0.861E+00 -.172E+01 0.263E-04 0.497E-04 -.151E-02
0.369E+02 0.443E+02 -.277E-01 -.396E+02 -.456E+02 0.104E+01 0.264E+01 0.136E+01 -.988E+00 0.784E-04 0.428E-03 -.562E-03
0.637E+01 0.144E+01 0.526E+02 -.692E+01 0.398E+00 -.552E+02 0.539E+00 -.179E+01 0.251E+01 -.185E-03 0.509E-04 0.242E-03
0.366E+02 -.205E+01 -.282E+02 -.388E+02 0.398E+01 0.284E+02 0.233E+01 -.197E+01 -.209E+00 -.207E-02 0.789E-03 -.187E-02
0.177E+02 0.576E+02 -.249E+02 -.187E+02 -.603E+02 0.253E+02 0.108E+01 0.284E+01 -.373E+00 -.125E-02 -.974E-03 -.185E-02
-.286E+02 -.577E+02 -.552E+02 0.299E+02 0.647E+02 0.569E+02 -.133E+01 -.689E+01 -.166E+01 0.175E-03 0.282E-02 -.175E-03
-.761E+02 0.568E+02 -.452E+02 0.817E+02 -.608E+02 0.467E+02 -.566E+01 0.406E+01 -.150E+01 0.198E-02 -.139E-02 -.291E-03
-.699E+02 0.121E+02 0.652E+02 0.749E+02 -.106E+02 -.700E+02 -.507E+01 -.148E+01 0.480E+01 0.569E-03 0.614E-03 -.680E-03
-.343E+02 0.842E+02 -.322E+02 0.362E+02 -.898E+02 0.365E+02 -.188E+01 0.553E+01 -.426E+01 0.911E-04 -.582E-03 0.573E-03
-----------------------------------------------------------------------------------------------
0.367E+02 -.568E+02 -.326E+02 -.426E-12 0.426E-13 0.284E-13 -.366E+02 0.567E+02 0.327E+02 -.122E-01 0.737E-03 -.641E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32706 10.55254 4.77931 -0.060954 0.023036 0.019654
7.88003 7.93813 4.06159 -0.018201 0.027080 -0.003695
3.97511 9.12912 3.30540 0.001232 -0.004772 -0.004858
19.54000 12.78579 7.40621 -0.068562 -0.049302 -0.019736
16.66980 11.60801 7.52518 -0.024782 -0.071006 -0.000258
17.98900 15.50733 7.39219 -0.002742 0.027049 0.010035
7.93377 9.80109 4.15135 0.099469 0.034406 0.059686
4.92476 10.72243 3.57079 -0.062443 0.006443 -0.029954
10.66933 10.80379 5.29719 0.015630 -0.078309 -0.045834
13.31016 9.48949 5.24884 0.102512 -0.070868 0.238432
11.10744 8.44636 7.17152 0.004443 0.139192 -0.183657
18.34851 11.49709 6.72332 -0.011231 0.013435 0.066844
19.42808 14.51239 6.72106 -0.039483 -0.074075 0.108871
19.22232 8.43091 6.63694 -0.031890 0.088558 0.044953
17.25746 6.41924 5.57388 0.155803 -0.101916 0.020168
17.11376 7.32112 8.50179 -0.301097 -0.093730 -0.194059
8.30983 10.43691 2.67190 -0.025030 0.000540 -0.001964
9.12253 10.23110 5.21826 0.011559 0.014306 -0.012747
5.65002 11.24904 2.15430 0.123737 -0.117241 0.187762
3.85901 11.93527 3.99213 0.231197 0.055843 -0.109253
18.17894 11.66583 5.08561 0.051237 0.025219 -0.035481
18.94643 9.99820 7.05893 0.029403 -0.023751 -0.008699
19.30953 14.27835 5.06991 0.007519 0.050533 -0.122273
20.84070 15.35995 6.95195 0.094192 0.330918 0.250442
11.69995 9.52922 5.91283 0.016985 -0.015265 -0.013233
10.23700 9.20969 8.44501 -0.108889 -0.066188 -0.038444
13.89715 11.11642 5.27207 0.119603 -0.101834 -0.273382
17.84845 7.40452 6.90545 0.014633 -0.008008 -0.025788
18.16151 7.69992 9.80354 0.295889 -0.009362 0.188799
18.30356 5.15858 5.01059 -0.037567 0.189021 -0.106378
5.97854 9.98528 5.66064 0.007787 0.020044 -0.021663
6.56882 11.57108 5.13631 0.000516 -0.045581 -0.015927
7.55262 10.86749 2.22262 0.001014 -0.007715 -0.013629
7.71995 7.47805 5.04711 -0.004548 -0.005905 0.021711
8.83023 7.55618 3.66056 0.018598 -0.010294 -0.004618
7.07770 7.60463 3.38756 -0.025422 -0.040021 -0.018938
3.17996 9.25706 2.55374 0.014970 -0.008234 0.017415
3.50673 8.78131 4.24068 0.004838 0.004821 -0.024158
4.64242 8.32693 2.95387 -0.017053 0.013689 0.004180
5.09422 11.70858 1.51196 -0.133270 0.108476 -0.146825
3.01240 11.67842 4.37556 -0.219165 -0.065614 0.097561
11.16505 11.20816 3.94855 -0.054194 -0.014224 0.056117
10.64881 11.97293 6.22477 -0.012633 -0.003640 -0.010482
14.09093 8.49414 6.07104 -0.094052 0.083602 -0.101558
13.36973 9.07292 3.82012 -0.022903 -0.022875 -0.077969
10.16872 7.46085 6.56891 -0.034757 -0.044797 0.004335
12.29824 7.77435 7.74807 0.071924 -0.042763 0.042674
9.28555 9.53066 8.27813 0.023262 0.000495 0.016518
10.71267 9.81792 9.10328 0.042577 0.076029 0.075382
14.67818 11.37510 4.66608 -0.100836 -0.014385 0.047237
13.97303 11.59123 6.16349 0.042891 0.129950 0.203033
19.40991 12.81366 8.50144 0.021752 0.034116 0.017724
20.56833 12.43095 7.22432 0.034599 -0.007171 -0.029674
18.57221 12.48879 4.72607 -0.014354 -0.012264 0.020875
16.69916 11.46579 8.61522 0.033482 0.019782 0.008403
16.04733 10.80706 7.10029 -0.092147 0.002848 0.023827
16.18294 12.57029 7.31000 -0.015976 0.027124 0.016090
17.96415 16.51671 6.95166 0.001169 -0.009518 0.003836
18.05217 15.62060 8.48695 0.007161 -0.005902 -0.028395
17.02486 15.02663 7.16836 0.011542 -0.018438 -0.007461
19.52778 15.02949 4.49372 -0.014928 -0.046800 0.027977
20.85146 16.04682 7.64552 -0.006567 -0.238369 -0.249150
19.55966 8.33372 5.18738 0.026025 -0.016249 -0.054738
20.39028 8.01222 7.46060 0.032095 -0.038112 0.010311
16.00842 5.77877 6.06720 -0.047308 0.000207 0.027895
17.01450 7.27280 4.38126 -0.007113 0.046749 -0.030322
15.98259 8.29577 8.60539 0.055132 -0.038041 0.005163
16.60610 5.92353 8.67408 0.048580 0.070084 0.003083
18.35834 8.67223 10.02572 -0.023453 0.033995 0.013347
18.97841 7.12401 10.00667 -0.095813 0.035208 -0.022969
19.03840 5.37417 4.33770 -0.071212 -0.024807 0.075162
18.57764 4.39092 5.61550 0.025615 -0.065449 0.052665
-----------------------------------------------------------------------------------
total drift: 0.039083 -0.055730 0.005014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4822359845 eV
energy without entropy= -383.5263642158 energy(sigma->0) = -383.49694539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.507 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.671 1.503 0.017 2.192
7 0.667 0.961 0.334 1.963
8 0.672 0.958 0.317 1.948
9 0.677 0.959 0.265 1.901
10 0.679 0.983 0.237 1.899
11 0.680 0.983 0.235 1.898
12 0.666 0.962 0.336 1.964
13 0.672 0.962 0.321 1.955
14 0.674 0.966 0.274 1.914
15 0.679 0.979 0.234 1.892
16 0.679 0.981 0.238 1.899
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.956 0.010 4.207
20 1.245 2.947 0.011 4.202
21 1.244 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.205
24 1.245 2.941 0.010 4.197
25 0.973 2.193 0.006 3.172
26 0.963 2.238 0.014 3.215
27 0.967 2.232 0.014 3.212
28 0.974 2.195 0.006 3.175
29 0.963 2.239 0.014 3.216
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 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 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
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 0.153 0.006 0.000 0.159
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563041. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8009. 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): 718.413
User time (sec): 639.613
System time (sec): 78.800
Elapsed time (sec): 719.422
Maximum memory used (kb): 1305492.
Average memory used (kb): N/A
Minor page faults: 411440
Major page faults: 0
Voluntary context switches: 12820