iterations/neb0_image04_iter47_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 07:59:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 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 0.493- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.557 0.581 0.503- 55 1.10 56 1.10 57 1.10 12 1.85
6 0.599 0.776 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.349- 45 1.49 44 1.51 25 1.74 27 1.74
11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.449- 22 1.65 21 1.66 5 1.85 4 1.86
13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.50 29 1.71 28 1.76
17 0.277 0.521 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 0.98 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.66
21 0.605 0.584 0.339- 54 0.98 12 1.66
22 0.631 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.768 0.464- 62 0.96 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.564- 48 1.01 49 1.02 11 1.73
27 0.461 0.557 0.349- 51 1.02 50 1.02 10 1.74
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.71
30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 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 0.586 0.101- 19 0.98
41 0.100 0.584 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.51
45 0.446 0.454 0.254- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.477 0.552- 26 1.01
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.312- 27 1.02
51 0.465 0.579 0.410- 27 1.02
52 0.646 0.640 0.566- 4 1.10
53 0.685 0.621 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.574 0.576- 5 1.10
56 0.538 0.540 0.472- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.404- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 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 1.01
72 0.619 0.219 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)
0.210935090 0.527754260 0.318550950
0.262640940 0.397000480 0.270801550
0.132583730 0.456468470 0.220471560
0.651277940 0.639199220 0.493437770
0.556660540 0.581044910 0.503421900
0.599483000 0.775573700 0.492895340
0.264559640 0.490150860 0.276854930
0.164254350 0.536123930 0.237899580
0.355867370 0.540436790 0.353610420
0.443398960 0.474382090 0.349338250
0.370364570 0.422465390 0.478173270
0.611940330 0.575305920 0.448744440
0.647451300 0.725423580 0.448152120
0.640582760 0.421721050 0.442848870
0.575299510 0.320721670 0.371617690
0.570279720 0.366001260 0.567017110
0.276779170 0.521245830 0.177688780
0.304362860 0.511631300 0.347668540
0.188466190 0.562228840 0.143757270
0.128973850 0.596571780 0.266380220
0.605485840 0.583655660 0.339077480
0.631318370 0.500073690 0.470468140
0.643921660 0.713702050 0.337589430
0.694618200 0.767753270 0.464016310
0.390173210 0.476722170 0.394706280
0.340977310 0.460184800 0.563530900
0.461371170 0.557046620 0.349247500
0.594871010 0.370039060 0.460385300
0.605384520 0.384806980 0.653666330
0.610124260 0.257896640 0.333580080
0.199260570 0.499282580 0.377037490
0.219010720 0.578574840 0.342399610
0.251732260 0.543791310 0.147923530
0.257316310 0.373650230 0.336320150
0.294316830 0.377817320 0.244040270
0.235882870 0.380464810 0.225748310
0.106099970 0.463097420 0.170385920
0.116882550 0.439151000 0.282769430
0.154708090 0.416244250 0.196953920
0.169721750 0.585528330 0.100619280
0.100341970 0.583761760 0.291839390
0.372476540 0.560264260 0.264190490
0.354951410 0.598888860 0.414965720
0.469271100 0.424933210 0.404611310
0.446240530 0.453854190 0.254189150
0.339044760 0.373206170 0.437458630
0.410162400 0.388396840 0.516534790
0.309562460 0.476714970 0.551908650
0.356927810 0.491217910 0.607147660
0.489083180 0.567219260 0.311684520
0.464794220 0.578592570 0.410350780
0.646062870 0.639934070 0.566258900
0.685499810 0.621377150 0.481242460
0.619204800 0.624087170 0.314600680
0.556148850 0.573697110 0.575922690
0.538120820 0.539834670 0.472099450
0.540075430 0.628815920 0.487372770
0.598701910 0.826080280 0.463639300
0.601615150 0.781199970 0.565930120
0.567211480 0.751710530 0.478235830
0.650938460 0.751421840 0.299586300
0.695004930 0.801753790 0.509155470
0.651859610 0.416957650 0.345852170
0.679763580 0.401263580 0.497702190
0.533601660 0.288831940 0.404222240
0.567068910 0.363459380 0.291818990
0.532736370 0.414775880 0.574148380
0.553450260 0.296122550 0.578296320
0.611933550 0.433867340 0.668175640
0.632619770 0.356138320 0.667235790
0.634546960 0.268602060 0.289287910
0.619316890 0.219387310 0.374347310
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)
0.21093509 0.52775426 0.31855095
0.26264094 0.39700048 0.27080155
0.13258373 0.45646847 0.22047156
0.65127794 0.63919922 0.49343777
0.55666054 0.58104491 0.50342190
0.59948300 0.77557370 0.49289534
0.26455964 0.49015086 0.27685493
0.16425435 0.53612393 0.23789958
0.35586737 0.54043679 0.35361042
0.44339896 0.47438209 0.34933825
0.37036457 0.42246539 0.47817327
0.61194033 0.57530592 0.44874444
0.64745130 0.72542358 0.44815212
0.64058276 0.42172105 0.44284887
0.57529951 0.32072167 0.37161769
0.57027972 0.36600126 0.56701711
0.27677917 0.52124583 0.17768878
0.30436286 0.51163130 0.34766854
0.18846619 0.56222884 0.14375727
0.12897385 0.59657178 0.26638022
0.60548584 0.58365566 0.33907748
0.63131837 0.50007369 0.47046814
0.64392166 0.71370205 0.33758943
0.69461820 0.76775327 0.46401631
0.39017321 0.47672217 0.39470628
0.34097731 0.46018480 0.56353090
0.46137117 0.55704662 0.34924750
0.59487101 0.37003906 0.46038530
0.60538452 0.38480698 0.65366633
0.61012426 0.25789664 0.33358008
0.19926057 0.49928258 0.37703749
0.21901072 0.57857484 0.34239961
0.25173226 0.54379131 0.14792353
0.25731631 0.37365023 0.33632015
0.29431683 0.37781732 0.24404027
0.23588287 0.38046481 0.22574831
0.10609997 0.46309742 0.17038592
0.11688255 0.43915100 0.28276943
0.15470809 0.41624425 0.19695392
0.16972175 0.58552833 0.10061928
0.10034197 0.58376176 0.29183939
0.37247654 0.56026426 0.26419049
0.35495141 0.59888886 0.41496572
0.46927110 0.42493321 0.40461131
0.44624053 0.45385419 0.25418915
0.33904476 0.37320617 0.43745863
0.41016240 0.38839684 0.51653479
0.30956246 0.47671497 0.55190865
0.35692781 0.49121791 0.60714766
0.48908318 0.56721926 0.31168452
0.46479422 0.57859257 0.41035078
0.64606287 0.63993407 0.56625890
0.68549981 0.62137715 0.48124246
0.61920480 0.62408717 0.31460068
0.55614885 0.57369711 0.57592269
0.53812082 0.53983467 0.47209945
0.54007543 0.62881592 0.48737277
0.59870191 0.82608028 0.46363930
0.60161515 0.78119997 0.56593012
0.56721148 0.75171053 0.47823583
0.65093846 0.75142184 0.29958630
0.69500493 0.80175379 0.50915547
0.65185961 0.41695765 0.34585217
0.67976358 0.40126358 0.49770219
0.53360166 0.28883194 0.40422224
0.56706891 0.36345938 0.29181899
0.53273637 0.41477588 0.57414838
0.55345026 0.29612255 0.57829632
0.61193355 0.43386734 0.66817564
0.63261977 0.35613832 0.66723579
0.63454696 0.26860206 0.28928791
0.61931689 0.21938731 0.37434731
position of ions in cartesian coordinates (Angst):
6.32805270 10.55508520 4.77826425
7.87922820 7.94000960 4.06202325
3.97751190 9.12936940 3.30707340
19.53833820 12.78398440 7.40156655
16.69981620 11.62089820 7.55132850
17.98449000 15.51147400 7.39343010
7.93678920 9.80301720 4.15282395
4.92763050 10.72247860 3.56849370
10.67602110 10.80873580 5.30415630
13.30196880 9.48764180 5.24007375
11.11093710 8.44930780 7.17259905
18.35820990 11.50611840 6.73116660
19.42353900 14.50847160 6.72228180
19.21748280 8.43442100 6.64273305
17.25898530 6.41443340 5.57426535
17.10839160 7.32002520 8.50525665
8.30337510 10.42491660 2.66533170
9.13088580 10.23262600 5.21502810
5.65398570 11.24457680 2.15635905
3.86921550 11.93143560 3.99570330
18.16457520 11.67311320 5.08616220
18.93955110 10.00147380 7.05702210
19.31764980 14.27404100 5.06384145
20.83854600 15.35506540 6.96024465
11.70519630 9.53444340 5.92059420
10.22931930 9.20369600 8.45296350
13.84113510 11.14093240 5.23871250
17.84613030 7.40078120 6.90577950
18.16153560 7.69613960 9.80499495
18.30372780 5.15793280 5.00370120
5.97781710 9.98565160 5.65556235
6.57032160 11.57149680 5.13599415
7.55196780 10.87582620 2.21885295
7.71948930 7.47300460 5.04480225
8.82950490 7.55634640 3.66060405
7.07648610 7.60929620 3.38622465
3.18299910 9.26194840 2.55578880
3.50647650 8.78302000 4.24154145
4.64124270 8.32488500 2.95430880
5.09165250 11.71056660 1.50928920
3.01025910 11.67523520 4.37759085
11.17429620 11.20528520 3.96285735
10.64854230 11.97777720 6.22448580
14.07813300 8.49866420 6.06916965
13.38721590 9.07708380 3.81283725
10.17134280 7.46412340 6.56187945
12.30487200 7.76793680 7.74802185
9.28687380 9.53429940 8.27862975
10.70783430 9.82435820 9.10721490
14.67249540 11.34438520 4.67526780
13.94382660 11.57185140 6.15526170
19.38188610 12.79868140 8.49388350
20.56499430 12.42754300 7.21863690
18.57614400 12.48174340 4.71901020
16.68446550 11.47394220 8.63884035
16.14362460 10.79669340 7.08149175
16.20226290 12.57631840 7.31059155
17.96105730 16.52160560 6.95458950
18.04845450 15.62399940 8.48895180
17.01634440 15.03421060 7.17353745
19.52815380 15.02843680 4.49379450
20.85014790 16.03507580 7.63733205
19.55578830 8.33915300 5.18778255
20.39290740 8.02527160 7.46553285
16.00804980 5.77663880 6.06333360
17.01206730 7.26918760 4.37728485
15.98209110 8.29551760 8.61222570
16.60350780 5.92245100 8.67444480
18.35800650 8.67734680 10.02263460
18.97859310 7.12276640 10.00853685
19.03640880 5.37204120 4.33931865
18.57950670 4.38774620 5.61520965
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2381
Maximum index for augmentation-charges 1417 (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) : 0.1448150E+04 (-0.4420618E+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 = 14385.13574654
-Hartree energ DENC = -19903.32426256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88779831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00936660
eigenvalues EBANDS = -1103.40813799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.15046309 eV
energy without entropy = 1448.14109649 energy(sigma->0) = 1448.14734089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220587E+04 (-0.1144164E+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 = 14385.13574654
-Hartree energ DENC = -19903.32426256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88779831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04416732
eigenvalues EBANDS = -2324.03020648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.56319532 eV
energy without entropy = 227.51902801 energy(sigma->0) = 227.54847289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5925616E+03 (-0.5892309E+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 = 14385.13574654
-Hartree energ DENC = -19903.32426256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88779831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03689191
eigenvalues EBANDS = -2916.58452504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.99839865 eV
energy without entropy = -365.03529056 energy(sigma->0) = -365.01069595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6835160E+02 (-0.6810910E+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 = 14385.13574654
-Hartree energ DENC = -19903.32426256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88779831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03831378
eigenvalues EBANDS = -2984.93754375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34999549 eV
energy without entropy = -433.38830926 energy(sigma->0) = -433.36276675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1527509E+01 (-0.1524989E+01)
number of electron 184.0000001 magnetization
augmentation part 8.2803094 magnetization
Broyden mixing:
rms(total) = 0.42622E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -19903.32426256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88779831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03872388
eigenvalues EBANDS = -2986.46546294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87750457 eV
energy without entropy = -434.91622846 energy(sigma->0) = -434.89041254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589125E+02 (-0.1485464E+02)
number of electron 184.0000000 magnetization
augmentation part 6.3796463 magnetization
Broyden mixing:
rms(total) = 0.20784E+01 rms(broyden)= 0.20776E+01
rms(prec ) = 0.21167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20331.92920233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17689517
PAW double counting = 10128.46507081 -9982.97270399
entropy T*S EENTRO = 0.03964768
eigenvalues EBANDS = -2532.14341680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98625732 eV
energy without entropy = -389.02590500 energy(sigma->0) = -388.99947321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463157E+01 (-0.1315818E+01)
number of electron 184.0000000 magnetization
augmentation part 6.0929337 magnetization
Broyden mixing:
rms(total) = 0.10386E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20474.23832492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35004312
PAW double counting = 15015.32716989 -14870.54777360
entropy T*S EENTRO = 0.01659203
eigenvalues EBANDS = -2393.80825858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52309992 eV
energy without entropy = -385.53969195 energy(sigma->0) = -385.52863060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1488019E+01 (-0.1804135E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1852818 magnetization
Broyden mixing:
rms(total) = 0.42387E+00 rms(broyden)= 0.42382E+00
rms(prec ) = 0.44309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.2815 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20548.27151004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37320385
PAW double counting = 17253.40580275 -17108.84074471
entropy T*S EENTRO = 0.04570807
eigenvalues EBANDS = -2322.12499340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03508135 eV
energy without entropy = -384.08078941 energy(sigma->0) = -384.05031737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5396152E+00 (-0.9813339E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1612522 magnetization
Broyden mixing:
rms(total) = 0.10083E+00 rms(broyden)= 0.10072E+00
rms(prec ) = 0.12075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
2.3161 1.0290 1.0290 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20632.07418088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53420740
PAW double counting = 18930.50149923 -18786.23507932
entropy T*S EENTRO = 0.02847230
eigenvalues EBANDS = -2241.62783706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49546618 eV
energy without entropy = -383.52393848 energy(sigma->0) = -383.50495695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5977806E-01 (-0.1131654E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1487433 magnetization
Broyden mixing:
rms(total) = 0.86357E-01 rms(broyden)= 0.86294E-01
rms(prec ) = 0.10379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.2994 1.1914 0.9323 0.9079 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20651.16007750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05890052
PAW double counting = 19005.74313974 -18861.45059766
entropy T*S EENTRO = 0.04116155
eigenvalues EBANDS = -2223.04566692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43568813 eV
energy without entropy = -383.47684968 energy(sigma->0) = -383.44940864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2573790E-01 (-0.1427974E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1470991 magnetization
Broyden mixing:
rms(total) = 0.77266E-01 rms(broyden)= 0.77109E-01
rms(prec ) = 0.92056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.1722 1.6877 1.0968 1.0968 0.7779 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20661.69786405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23252176
PAW double counting = 19005.31484162 -18860.97827821
entropy T*S EENTRO = 0.04382627
eigenvalues EBANDS = -2212.70244975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40995022 eV
energy without entropy = -383.45377649 energy(sigma->0) = -383.42455898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2293702E-01 (-0.4956548E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1467670 magnetization
Broyden mixing:
rms(total) = 0.74017E-01 rms(broyden)= 0.73942E-01
rms(prec ) = 0.87560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
2.0910 2.0910 1.0768 1.0768 0.6943 0.6943 0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20677.28436621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47841874
PAW double counting = 18988.31148736 -18843.91709664
entropy T*S EENTRO = 0.04533688
eigenvalues EBANDS = -2197.39824546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38701320 eV
energy without entropy = -383.43235009 energy(sigma->0) = -383.40212550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.8694454E-02 (-0.1496145E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1469685 magnetization
Broyden mixing:
rms(total) = 0.47539E-01 rms(broyden)= 0.47231E-01
rms(prec ) = 0.60473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.5043 2.5043 1.1124 1.1124 0.9578 0.5486 0.5486 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20686.20647543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63356139
PAW double counting = 18983.57649530 -18839.16665697
entropy T*S EENTRO = 0.04601672
eigenvalues EBANDS = -2188.63871190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37831875 eV
energy without entropy = -383.42433547 energy(sigma->0) = -383.39365765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1173273E-01 (-0.1596097E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1429405 magnetization
Broyden mixing:
rms(total) = 0.38492E-01 rms(broyden)= 0.38330E-01
rms(prec ) = 0.47178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.6677 2.6677 1.1065 1.1065 0.9310 0.9310 0.6388 0.4725 0.4725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20703.96366714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92766085
PAW double counting = 18981.71447975 -18837.26919490
entropy T*S EENTRO = 0.04697494
eigenvalues EBANDS = -2171.20029166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36658602 eV
energy without entropy = -383.41356096 energy(sigma->0) = -383.38224433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2178625E-02 (-0.2166932E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1415221 magnetization
Broyden mixing:
rms(total) = 0.17034E-01 rms(broyden)= 0.16948E-01
rms(prec ) = 0.24569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
3.1591 2.5668 1.1927 1.1927 0.9661 0.9661 0.8938 0.5367 0.5367 0.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20714.86146420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06313794
PAW double counting = 18966.51042917 -18822.05452258
entropy T*S EENTRO = 0.04847712
eigenvalues EBANDS = -2160.45227424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36876464 eV
energy without entropy = -383.41724176 energy(sigma->0) = -383.38492368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7879113E-02 (-0.5710146E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1406286 magnetization
Broyden mixing:
rms(total) = 0.14375E-01 rms(broyden)= 0.14335E-01
rms(prec ) = 0.19356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
3.3892 2.5879 1.3940 1.3940 0.9007 0.9007 0.9366 0.9366 0.5311 0.5311
0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20724.41240597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13736808
PAW double counting = 18941.59341178 -18797.12569069
entropy T*S EENTRO = 0.05143571
eigenvalues EBANDS = -2150.99821481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37664376 eV
energy without entropy = -383.42807947 energy(sigma->0) = -383.39378899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1057157E-01 (-0.6774931E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1402002 magnetization
Broyden mixing:
rms(total) = 0.21182E-01 rms(broyden)= 0.21141E-01
rms(prec ) = 0.23553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
4.0391 2.5431 1.8643 1.2025 0.9940 0.9940 1.0176 0.5489 0.5489 0.5396
0.4927 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20731.36614844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17886249
PAW double counting = 18930.25535203 -18785.78557379
entropy T*S EENTRO = 0.04970515
eigenvalues EBANDS = -2144.09686491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38721533 eV
energy without entropy = -383.43692048 energy(sigma->0) = -383.40378371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2505652E-02 (-0.2328410E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1407339 magnetization
Broyden mixing:
rms(total) = 0.17187E-01 rms(broyden)= 0.17183E-01
rms(prec ) = 0.19028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
4.4183 2.5303 2.0853 1.1499 1.1499 0.9773 0.9107 0.9107 0.5917 0.5917
0.5028 0.5028 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20734.93667756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20475940
PAW double counting = 18925.72462420 -18781.25104128
entropy T*S EENTRO = 0.04994223
eigenvalues EBANDS = -2140.55878010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38972098 eV
energy without entropy = -383.43966321 energy(sigma->0) = -383.40636839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4315477E-02 (-0.1174090E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1405311 magnetization
Broyden mixing:
rms(total) = 0.14210E-01 rms(broyden)= 0.14191E-01
rms(prec ) = 0.15842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
5.1506 2.6408 2.3739 1.0703 1.0703 1.1543 1.0470 1.0470 0.7111 0.7111
0.6503 0.5259 0.5259 0.4341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20737.13623051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21949330
PAW double counting = 18927.21563836 -18782.74269696
entropy T*S EENTRO = 0.05058294
eigenvalues EBANDS = -2138.37827574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39403646 eV
energy without entropy = -383.44461940 energy(sigma->0) = -383.41089744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7661955E-02 (-0.1169170E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1401949 magnetization
Broyden mixing:
rms(total) = 0.86656E-02 rms(broyden)= 0.86422E-02
rms(prec ) = 0.99609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
5.5169 2.5411 2.4554 1.2426 1.2426 1.0236 1.0236 1.0740 1.0740 0.6157
0.6157 0.6939 0.5235 0.5235 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20739.79473297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22388863
PAW double counting = 18931.14911578 -18786.67592024
entropy T*S EENTRO = 0.05004953
eigenvalues EBANDS = -2135.73155127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40169841 eV
energy without entropy = -383.45174794 energy(sigma->0) = -383.41838159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4580969E-02 (-0.4677355E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1402627 magnetization
Broyden mixing:
rms(total) = 0.34789E-02 rms(broyden)= 0.34444E-02
rms(prec ) = 0.44519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
6.0997 2.8380 2.4715 1.4601 1.2689 1.2689 1.0787 1.0787 0.8541 0.8541
0.6395 0.6395 0.7483 0.5240 0.5240 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20740.75810154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22333261
PAW double counting = 18934.79847547 -18790.32461543
entropy T*S EENTRO = 0.05074454
eigenvalues EBANDS = -2134.77356718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40627938 eV
energy without entropy = -383.45702392 energy(sigma->0) = -383.42319423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6264612E-02 (-0.4657142E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1401919 magnetization
Broyden mixing:
rms(total) = 0.47730E-02 rms(broyden)= 0.47649E-02
rms(prec ) = 0.53443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
6.5748 3.2327 2.3750 2.3750 1.1668 1.1668 1.1504 1.0631 1.0631 0.8628
0.8628 0.6126 0.6126 0.7203 0.5248 0.5248 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20741.97266339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21773376
PAW double counting = 18939.65780834 -18795.18382066
entropy T*S EENTRO = 0.05080589
eigenvalues EBANDS = -2133.55986007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41254399 eV
energy without entropy = -383.46334988 energy(sigma->0) = -383.42947929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3380059E-02 (-0.2007203E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1400342 magnetization
Broyden mixing:
rms(total) = 0.30517E-02 rms(broyden)= 0.30506E-02
rms(prec ) = 0.33849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
7.2466 3.8206 2.4419 2.4419 1.2367 1.2367 1.2002 1.2002 1.0659 1.0659
0.8207 0.8207 0.7515 0.6220 0.6220 0.5249 0.5249 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.52462385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21336007
PAW double counting = 18940.92123754 -18796.44673306
entropy T*S EENTRO = 0.05074699
eigenvalues EBANDS = -2133.00736387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41592405 eV
energy without entropy = -383.46667104 energy(sigma->0) = -383.43283971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1997370E-02 (-0.1227442E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1399986 magnetization
Broyden mixing:
rms(total) = 0.16297E-02 rms(broyden)= 0.16232E-02
rms(prec ) = 0.18881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
7.4305 3.9721 2.3261 2.3261 1.5173 1.3430 1.3430 1.1265 1.1265 0.9161
0.9161 0.9607 0.6206 0.6206 0.7528 0.7528 0.5247 0.5247 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.80222537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20934290
PAW double counting = 18940.20143397 -18795.72687380
entropy T*S EENTRO = 0.05057601
eigenvalues EBANDS = -2132.72762727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41792142 eV
energy without entropy = -383.46849743 energy(sigma->0) = -383.43478009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4806311E-03 (-0.2238434E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1399692 magnetization
Broyden mixing:
rms(total) = 0.12659E-02 rms(broyden)= 0.12634E-02
rms(prec ) = 0.14249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
7.6368 3.9849 2.3421 2.3421 1.5147 1.5147 1.3290 1.3290 1.0294 1.0294
1.0436 1.0436 0.7886 0.7886 0.6220 0.6220 0.7341 0.5249 0.5249 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.88295374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20891670
PAW double counting = 18939.97572222 -18795.50128607
entropy T*S EENTRO = 0.05051171
eigenvalues EBANDS = -2132.64676502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41840205 eV
energy without entropy = -383.46891376 energy(sigma->0) = -383.43523929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5089860E-03 (-0.1542817E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1400180 magnetization
Broyden mixing:
rms(total) = 0.78406E-03 rms(broyden)= 0.78321E-03
rms(prec ) = 0.90664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
8.1330 4.5839 2.6455 2.6455 1.8067 1.8067 1.3011 1.3011 0.9826 0.9826
1.0694 1.0694 0.6215 0.6215 0.9521 0.8075 0.8075 0.7653 0.5248 0.5248
0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.91358609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20726912
PAW double counting = 18939.12858348 -18794.65393924
entropy T*S EENTRO = 0.05052649
eigenvalues EBANDS = -2132.61521694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41891104 eV
energy without entropy = -383.46943753 energy(sigma->0) = -383.43575320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4685121E-03 (-0.2215884E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1400244 magnetization
Broyden mixing:
rms(total) = 0.74164E-03 rms(broyden)= 0.73805E-03
rms(prec ) = 0.83493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
8.2550 4.7588 2.6474 2.6474 1.5604 1.5604 1.6438 1.6438 1.0556 1.0556
1.0994 1.0994 0.6216 0.6216 0.8647 0.8647 0.9236 0.7646 0.7646 0.5248
0.5248 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.95774261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20660270
PAW double counting = 18939.03636459 -18794.56168844
entropy T*S EENTRO = 0.05056423
eigenvalues EBANDS = -2132.57093216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41937955 eV
energy without entropy = -383.46994378 energy(sigma->0) = -383.43623429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1147132E-03 (-0.3573824E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1400128 magnetization
Broyden mixing:
rms(total) = 0.38009E-03 rms(broyden)= 0.37956E-03
rms(prec ) = 0.43245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
8.3979 5.2358 2.9085 2.9085 1.9661 1.8275 1.8275 1.3598 1.1595 1.1595
1.0630 1.0630 0.6215 0.6215 0.9582 0.9582 0.5248 0.5248 0.4324 0.8961
0.8961 0.7761 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.97931463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20685363
PAW double counting = 18939.16017096 -18794.68562072
entropy T*S EENTRO = 0.05058192
eigenvalues EBANDS = -2132.54961757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41949426 eV
energy without entropy = -383.47007618 energy(sigma->0) = -383.43635490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1310374E-03 (-0.6479777E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1399915 magnetization
Broyden mixing:
rms(total) = 0.36851E-03 rms(broyden)= 0.36678E-03
rms(prec ) = 0.41756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
8.4461 5.5775 2.9664 2.5184 2.0842 2.0842 1.5991 1.5991 1.1292 1.1292
1.1048 1.1048 1.0309 0.9451 0.9451 0.6216 0.6216 0.4324 0.5248 0.5248
0.8265 0.8265 0.7570 0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.99956053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20702772
PAW double counting = 18939.16696445 -18794.69249545
entropy T*S EENTRO = 0.05059800
eigenvalues EBANDS = -2132.52961164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41962530 eV
energy without entropy = -383.47022330 energy(sigma->0) = -383.43649130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1130154E-04 (-0.8772706E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1399828 magnetization
Broyden mixing:
rms(total) = 0.19434E-03 rms(broyden)= 0.19422E-03
rms(prec ) = 0.22295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
8.5145 5.7916 2.9429 2.4414 2.4414 2.4240 1.6296 1.6296 1.2231 1.2231
1.1423 1.0966 1.0966 0.9658 0.9658 0.6216 0.6216 0.4324 0.5248 0.5248
0.8426 0.8426 0.7948 0.7722 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20742.99970515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20692524
PAW double counting = 18939.23744916 -18794.76296422
entropy T*S EENTRO = 0.05058654
eigenvalues EBANDS = -2132.52938030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41963660 eV
energy without entropy = -383.47022314 energy(sigma->0) = -383.43649878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3192841E-04 (-0.1092759E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1400012 magnetization
Broyden mixing:
rms(total) = 0.97377E-04 rms(broyden)= 0.96387E-04
rms(prec ) = 0.11471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
8.6533 6.0675 3.4354 2.4860 2.1144 1.7112 1.7112 1.4614 1.4614 1.2683
1.2683 1.0710 1.0710 0.9744 0.9744 0.6216 0.6216 0.4324 0.5248 0.5248
0.9757 0.9757 0.8389 0.8389 0.7577 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20743.00280576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20677228
PAW double counting = 18939.21406414 -18794.73953624
entropy T*S EENTRO = 0.05057030
eigenvalues EBANDS = -2132.52618538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41966853 eV
energy without entropy = -383.47023883 energy(sigma->0) = -383.43652530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1352428E-04 (-0.4585509E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1399974 magnetization
Broyden mixing:
rms(total) = 0.89635E-04 rms(broyden)= 0.89526E-04
rms(prec ) = 0.10127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
8.6584 6.1722 3.5113 2.5570 1.9602 1.9602 1.9305 1.3244 1.3244 1.3279
1.3279 1.3766 0.9636 0.9636 1.0028 1.0028 0.6216 0.6216 0.4324 0.5248
0.5248 0.9175 0.9175 0.8228 0.8228 0.7477 0.7477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20743.00980818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20687379
PAW double counting = 18939.16167000 -18794.68715728
entropy T*S EENTRO = 0.05057055
eigenvalues EBANDS = -2132.51928307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41968206 eV
energy without entropy = -383.47025261 energy(sigma->0) = -383.43653891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9636678E-05 (-0.2531847E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1399974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14385.13574654
-Hartree energ DENC = -20743.01299776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20690255
PAW double counting = 18939.15781049 -18794.68330490
entropy T*S EENTRO = 0.05057390
eigenvalues EBANDS = -2132.51612812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41969169 eV
energy without entropy = -383.47026560 energy(sigma->0) = -383.43654966
--------------------------------------------------------------------------------------------------------
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 -57.5445 2 -57.3972 3 -57.9462 4 -57.6559 5 -57.5415
6 -58.0489 7 -93.0309 8 -93.4775 9 -93.0115 10 -92.7535
11 -92.7969 12 -93.1539 13 -93.6012 14 -93.1604 15 -92.8545
16 -92.8105 17 -79.3404 18 -79.6632 19 -80.4325 20 -80.2326
21 -79.5341 22 -79.8317 23 -80.4921 24 -80.2904 25 -71.9700
26 -72.2608 27 -72.1658 28 -71.9757 29 -72.1943 30 -72.3630
31 -41.6846 32 -41.5854 33 -43.3587 34 -41.1969 35 -41.1549
36 -41.2606 37 -41.7432 38 -41.7772 39 -41.7057 40 -44.6921
41 -44.6208 42 -39.7049 43 -39.7705 44 -39.6485 45 -39.7989
46 -39.7088 47 -39.8295 48 -42.9836 49 -42.9288 50 -42.7489
51 -42.8714 52 -41.8182 53 -41.7253 54 -43.5894 55 -41.4228
56 -41.3555 57 -41.4313 58 -41.8242 59 -41.8485 60 -41.7862
61 -44.8319 62 -44.8512 63 -39.9134 64 -39.8566 65 -39.8881
66 -39.8335 67 -39.7517 68 -39.7912 69 -42.8748 70 -42.9353
71 -43.1163 72 -43.0393
E-fermi : -5.2202 XC(G=0): -1.0330 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0722 2.00000
2 -24.9885 2.00000
3 -24.5439 2.00000
4 -24.4256 2.00000
5 -24.1677 2.00000
6 -24.0083 2.00000
7 -23.6654 2.00000
8 -23.4852 2.00000
9 -20.5372 2.00000
10 -20.5248 2.00000
11 -20.3548 2.00000
12 -20.3243 2.00000
13 -19.5655 2.00000
14 -19.5135 2.00000
15 -17.3271 2.00000
16 -17.2039 2.00000
17 -16.8469 2.00000
18 -16.6789 2.00000
19 -16.4244 2.00000
20 -16.2582 2.00000
21 -13.7343 2.00000
22 -13.5699 2.00000
23 -13.3959 2.00000
24 -13.1975 2.00000
25 -12.7937 2.00000
26 -12.7781 2.00000
27 -12.5678 2.00000
28 -12.4961 2.00000
29 -12.2838 2.00000
30 -12.0832 2.00000
31 -11.7316 2.00000
32 -11.5711 2.00000
33 -11.4800 2.00000
34 -11.3501 2.00000
35 -11.3058 2.00000
36 -11.1777 2.00000
37 -10.5721 2.00000
38 -10.5204 2.00000
39 -10.2859 2.00000
40 -10.1628 2.00000
41 -10.0207 2.00000
42 -9.9133 2.00000
43 -9.8580 2.00000
44 -9.7667 2.00000
45 -9.6813 2.00000
46 -9.6324 2.00000
47 -9.5377 2.00000
48 -9.5144 2.00000
49 -9.3933 2.00000
50 -9.3881 2.00000
51 -9.2911 2.00000
52 -9.2189 2.00000
53 -9.1170 2.00000
54 -9.0738 2.00000
55 -9.0627 2.00000
56 -8.9156 2.00000
57 -8.8181 2.00000
58 -8.6851 2.00000
59 -8.6470 2.00000
60 -8.6231 2.00000
61 -8.5023 2.00000
62 -8.4356 2.00000
63 -8.2137 2.00000
64 -8.1787 2.00000
65 -8.1224 2.00000
66 -8.0541 2.00000
67 -7.9060 2.00000
68 -7.8924 2.00000
69 -7.8435 2.00000
70 -7.7864 2.00000
71 -7.5372 2.00000
72 -7.4773 2.00000
73 -7.4499 2.00000
74 -7.3446 2.00000
75 -7.2084 2.00000
76 -7.1237 2.00000
77 -7.0952 2.00000
78 -6.9939 2.00000
79 -6.8870 2.00000
80 -6.8152 2.00000
81 -6.7970 2.00000
82 -6.7013 2.00000
83 -6.6775 2.00000
84 -6.5304 2.00000
85 -6.1192 2.00000
86 -6.0566 2.00000
87 -5.9096 2.00001
88 -5.8616 2.00006
89 -5.4392 2.06476
90 -5.4276 2.05707
91 -5.3794 1.97795
92 -5.3548 1.90015
93 -0.8241 -0.00000
94 -0.7645 -0.00000
95 -0.3865 -0.00000
96 -0.3243 -0.00000
97 -0.2070 -0.00000
98 -0.0993 -0.00000
99 -0.0536 -0.00000
100 -0.0258 -0.00000
101 0.1539 0.00000
102 0.2424 0.00000
103 0.2689 0.00000
104 0.3324 0.00000
105 0.3886 0.00000
106 0.3982 0.00000
107 0.5164 0.00000
108 0.5232 0.00000
109 0.5474 0.00000
110 0.6125 0.00000
111 0.6329 0.00000
112 0.6680 0.00000
113 0.6824 0.00000
114 0.7032 0.00000
115 0.7552 0.00000
116 0.7816 0.00000
117 0.8029 0.00000
118 0.8207 0.00000
119 0.8403 0.00000
120 0.8583 0.00000
121 0.9046 0.00000
122 0.9210 0.00000
123 0.9459 0.00000
124 1.0487 0.00000
125 1.0715 0.00000
126 1.0820 0.00000
127 1.0892 0.00000
128 1.1138 0.00000
129 1.1547 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.278 -3.088 0.099 0.199 -0.037 0.015 0.031 -0.006
-3.088 1.338 -0.075 -0.157 0.035 -0.008 -0.017 0.004
0.099 -0.075 1.592 -0.001 -0.005 0.138 -0.003 0.006
0.199 -0.157 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.037 0.035 -0.005 0.003 1.606 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 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 0.006 -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 4934.24718 3999.58578 5451.29025 629.97154 -455.51688 1304.15823
Hartree 6919.68596 6126.13036 7697.20280 542.86933 -389.67227 1271.20673
E(xc) -723.82010 -724.10027 -723.94415 0.21481 -0.30612 -0.13533
Local -13843.58429-12115.19080-15117.98527 -1167.63623 825.10071 -2579.64777
n-local -65.11100 -62.27022 -63.84766 -0.37562 0.32871 -1.75415
augment 10.88387 10.15779 10.00443 -0.30189 1.39259 0.00365
Kinetic 2745.79500 2741.66217 2722.67035 -3.88470 18.95140 6.49782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1406227 -11.2624619 -11.8465004 0.8572255 0.2781479 0.3291773
in kB -1.6272109 -2.0049401 -2.1089105 0.1526030 0.0495158 0.0586000
external PRESSURE = -1.9136872 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
-----------------------------------------------------------------------------------------------
0.974E+02 -.320E+02 -.107E+03 -.963E+02 0.306E+02 0.103E+03 -.111E+01 0.132E+01 0.327E+01 0.289E-04 -.392E-05 0.108E-03
0.569E+02 0.183E+03 0.255E+02 -.565E+02 -.180E+03 -.251E+02 -.339E+00 -.303E+01 -.343E+00 0.109E-03 -.919E-04 -.494E-04
0.154E+03 0.112E+03 0.250E+02 -.152E+03 -.110E+03 -.248E+02 -.175E+01 -.257E+01 -.265E+00 -.116E-06 0.352E-05 0.521E-05
-.135E+03 -.306E+02 -.102E+03 0.133E+03 0.309E+02 0.993E+02 0.244E+01 -.286E+00 0.265E+01 -.912E-04 -.419E-04 0.308E-04
0.766E+02 -.608E+02 -.104E+03 -.737E+02 0.609E+02 0.103E+03 -.309E+01 -.278E-01 0.534E+00 -.206E-03 0.320E-04 0.125E-04
0.539E+02 -.149E+03 -.612E+02 -.517E+02 0.147E+03 0.599E+02 -.216E+01 0.168E+01 0.128E+01 -.793E-04 -.113E-03 0.136E-03
0.821E+02 0.547E+02 -.198E+01 -.845E+02 -.565E+02 0.506E+00 0.240E+01 0.184E+01 0.150E+01 0.176E-03 -.146E-04 0.419E-04
0.116E+03 0.232E+02 -.198E+02 -.116E+03 -.260E+02 0.216E+02 0.139E+00 0.265E+01 -.175E+01 0.974E-05 -.881E-05 0.352E-04
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-.384E+02 -.899E+02 -.538E+02 0.367E+02 0.895E+02 0.565E+02 0.170E+01 0.524E+00 -.269E+01 -.810E-04 -.105E-03 0.262E-04
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0.519E+02 0.995E+02 0.875E+02 -.540E+02 -.999E+02 -.893E+02 0.211E+01 0.490E+00 0.169E+01 -.253E-03 0.134E-03 -.367E-04
0.751E+02 0.112E+03 -.992E+02 -.764E+02 -.112E+03 0.101E+03 0.123E+01 0.904E-01 -.218E+01 0.100E-03 0.655E-04 0.244E-03
-.844E+02 -.549E+02 0.265E+03 0.119E+03 0.496E+02 -.277E+03 -.351E+02 0.535E+01 0.115E+02 0.229E-03 -.395E-04 -.173E-03
0.761E+02 -.595E+02 -.103E+03 -.832E+02 0.570E+02 0.120E+03 0.699E+01 0.247E+01 -.173E+02 0.192E-03 0.183E-04 0.543E-04
0.651E+02 -.114E+03 0.244E+03 -.314E+02 0.105E+03 -.243E+03 -.338E+02 0.863E+01 -.128E+01 0.992E-04 -.673E-04 -.183E-03
0.235E+03 -.228E+03 -.554E+02 -.219E+03 0.262E+03 0.481E+02 -.158E+02 -.333E+02 0.744E+01 -.290E-04 -.199E-04 0.169E-03
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-.306E+03 -.175E+03 -.258E+02 0.333E+03 0.162E+03 0.135E+01 -.261E+02 0.133E+02 0.241E+02 -.147E-03 -.120E-03 0.889E-04
-.545E+01 0.531E+02 -.127E+02 0.509E+01 -.544E+02 0.138E+02 0.218E+00 0.133E+01 -.104E+01 0.520E-03 0.126E-03 -.209E-03
0.958E+02 0.423E+02 -.203E+03 -.946E+02 -.578E+02 0.207E+03 -.100E+01 0.155E+02 -.356E+01 0.101E-03 0.243E-03 -.894E-04
0.376E+01 -.132E+03 0.818E+02 -.203E+02 0.135E+03 -.910E+02 0.169E+02 -.319E+01 0.912E+01 -.226E-03 0.175E-03 -.265E-03
-.382E+02 0.127E+03 0.151E+01 0.369E+02 -.127E+03 -.118E+01 0.124E+01 0.517E+00 -.352E+00 -.491E-04 0.488E-04 0.678E-04
-.676E+02 0.794E+02 -.211E+03 0.544E+02 -.846E+02 0.217E+03 0.134E+02 0.548E+01 -.611E+01 -.910E-04 0.509E-04 0.509E-04
-.725E+02 0.182E+03 0.996E+02 0.586E+02 -.183E+03 -.105E+03 0.137E+02 0.795E+00 0.577E+01 -.340E-04 0.957E-04 0.661E-04
0.439E+02 0.276E+02 -.721E+02 -.456E+02 -.303E+02 0.763E+02 0.164E+01 0.269E+01 -.422E+01 -.617E-05 0.228E-05 0.480E-04
0.864E+01 -.741E+02 -.424E+02 -.747E+01 0.789E+02 0.441E+02 -.117E+01 -.485E+01 -.176E+01 0.778E-05 0.452E-05 0.373E-04
0.438E+02 -.500E+02 0.761E+02 -.496E+02 0.535E+02 -.798E+02 0.594E+01 -.367E+01 0.378E+01 0.359E-04 -.707E-05 -.374E-04
0.266E+02 0.634E+02 -.495E+02 -.274E+02 -.657E+02 0.543E+02 0.742E+00 0.233E+01 -.480E+01 0.231E-04 -.168E-04 -.950E-05
-.362E+02 0.603E+02 0.335E+02 0.409E+02 -.622E+02 -.355E+02 -.465E+01 0.191E+01 0.197E+01 0.261E-04 -.221E-04 -.129E-04
0.495E+02 0.581E+02 0.413E+02 -.534E+02 -.598E+02 -.446E+02 0.387E+01 0.166E+01 0.330E+01 0.362E-04 -.250E-04 -.153E-04
0.718E+02 0.140E+02 0.469E+02 -.756E+02 -.134E+02 -.506E+02 0.387E+01 -.593E+00 0.366E+01 -.864E-05 0.368E-05 -.192E-04
0.568E+02 0.402E+02 -.476E+02 -.591E+02 -.420E+02 0.520E+02 0.229E+01 0.174E+01 -.450E+01 -.132E-04 0.328E-05 0.378E-04
0.335E+01 0.680E+02 0.276E+02 -.156E+00 -.719E+02 -.293E+02 -.321E+01 0.396E+01 0.174E+01 0.168E-04 -.129E-04 -.181E-04
0.644E+02 -.602E+02 0.923E+02 -.688E+02 0.641E+02 -.977E+02 0.452E+01 -.394E+01 0.551E+01 0.558E-05 -.192E-05 -.503E-04
0.113E+03 0.925E+00 -.440E+02 -.120E+03 -.276E+01 0.471E+02 0.724E+01 0.189E+01 -.322E+01 -.268E-04 -.532E-05 0.468E-04
-.109E+02 -.348E+02 0.490E+02 0.120E+02 0.357E+02 -.520E+02 -.108E+01 -.878E+00 0.288E+01 0.903E-04 0.436E-05 0.428E-05
0.854E+01 -.627E+02 -.279E+02 -.859E+01 0.652E+02 0.298E+02 0.483E-01 -.246E+01 -.191E+01 0.591E-04 0.791E-05 -.106E-04
-.137E+02 0.390E+02 -.917E+01 0.152E+02 -.408E+02 0.107E+02 -.154E+01 0.196E+01 -.165E+01 -.236E-04 0.593E-04 -.483E-04
-.698E+01 0.250E+02 0.559E+02 0.708E+01 -.260E+02 -.590E+02 -.187E+00 0.853E+00 0.299E+01 0.299E-04 0.577E-04 0.441E-04
0.260E+02 0.599E+02 -.172E+01 -.280E+02 -.620E+02 0.490E+00 0.193E+01 0.204E+01 0.127E+01 0.349E-04 -.307E-04 -.428E-04
-.169E+02 0.436E+02 -.316E+02 0.193E+02 -.450E+02 0.328E+02 -.249E+01 0.145E+01 -.120E+01 0.612E-04 0.393E-05 -.507E-04
0.862E+02 -.193E+02 -.256E+02 -.932E+02 0.216E+02 0.243E+02 0.681E+01 -.229E+01 0.121E+01 -.159E-03 0.819E-04 -.244E-04
-.183E+02 -.438E+02 -.781E+02 0.216E+02 0.480E+02 0.826E+02 -.332E+01 -.424E+01 -.463E+01 0.104E-03 0.140E-03 0.102E-03
-.496E+02 -.318E+02 0.611E+02 0.551E+02 0.333E+02 -.650E+02 -.564E+01 -.146E+01 0.395E+01 -.178E-03 -.382E-04 0.844E-04
0.993E+00 -.557E+02 -.605E+02 -.319E+00 0.590E+02 0.670E+02 -.624E+00 -.311E+01 -.642E+01 -.191E-04 -.852E-04 -.194E-03
-.204E+02 -.105E+02 -.857E+02 0.197E+02 0.106E+02 0.910E+02 0.721E+00 -.286E-01 -.521E+01 -.303E-04 -.113E-05 0.299E-04
-.947E+02 0.155E+02 -.730E+01 0.997E+02 -.172E+02 0.649E+01 -.496E+01 0.175E+01 0.847E+00 -.220E-04 -.139E-04 -.532E-05
-.390E+02 -.605E+02 0.776E+02 0.423E+02 0.672E+02 -.808E+02 -.332E+01 -.663E+01 0.323E+01 -.175E-04 -.105E-04 -.442E-04
0.138E+02 -.684E+01 -.827E+02 -.139E+02 0.608E+01 0.881E+02 0.141E+00 0.742E+00 -.537E+01 -.393E-04 0.188E-04 0.219E-04
0.401E+02 0.286E+02 0.380E+01 -.432E+02 -.326E+02 -.599E+01 0.272E+01 0.408E+01 0.230E+01 -.737E-04 0.247E-04 -.260E-04
0.428E+02 -.633E+02 -.813E+01 -.453E+02 0.678E+02 0.702E+01 0.241E+01 -.458E+01 0.115E+01 -.506E-04 -.207E-04 0.386E-07
0.111E+02 -.819E+02 0.141E+02 -.113E+02 0.868E+02 -.162E+02 0.174E+00 -.493E+01 0.212E+01 -.175E-04 -.349E-04 0.265E-04
0.410E+01 -.357E+02 -.732E+02 -.385E+01 0.362E+02 0.785E+02 -.233E+00 -.566E+00 -.530E+01 -.172E-04 -.206E-04 0.620E-04
0.620E+02 -.151E+02 -.334E+00 -.667E+02 0.128E+02 -.740E+00 0.476E+01 0.228E+01 0.106E+01 -.277E-04 -.334E-04 0.223E-04
-.331E+02 -.894E+02 0.872E+02 0.350E+02 0.959E+02 -.923E+02 -.181E+01 -.637E+01 0.509E+01 -.105E-04 -.265E-04 -.548E-04
-.374E+02 -.901E+02 -.731E+02 0.378E+02 0.966E+02 0.795E+02 -.354E+00 -.614E+01 -.601E+01 -.179E-04 -.101E-04 0.472E-04
-.465E+02 0.150E+02 0.515E+02 0.473E+02 -.151E+02 -.544E+02 -.703E+00 0.140E+00 0.298E+01 0.332E-04 0.237E-04 -.350E-04
-.714E+02 0.260E+02 -.192E+02 0.738E+02 -.269E+02 0.209E+02 -.243E+01 0.831E+00 -.171E+01 0.283E-04 -.407E-05 -.196E-06
0.369E+02 0.442E+02 0.419E-01 -.396E+02 -.455E+02 0.975E+00 0.265E+01 0.135E+01 -.982E+00 -.647E-04 0.926E-05 -.859E-05
0.641E+01 0.142E+01 0.525E+02 -.694E+01 0.359E+00 -.549E+02 0.542E+00 -.177E+01 0.249E+01 -.453E-04 0.443E-04 -.144E-04
0.366E+02 -.223E+01 -.282E+02 -.389E+02 0.420E+01 0.284E+02 0.234E+01 -.198E+01 -.228E+00 -.303E-04 0.361E-04 0.142E-04
0.177E+02 0.576E+02 -.249E+02 -.187E+02 -.604E+02 0.252E+02 0.107E+01 0.285E+01 -.375E+00 0.148E-05 0.126E-04 -.412E-05
-.284E+02 -.573E+02 -.548E+02 0.296E+02 0.637E+02 0.563E+02 -.128E+01 -.672E+01 -.158E+01 -.468E-04 -.132E-03 -.335E-04
-.762E+02 0.567E+02 -.452E+02 0.819E+02 -.607E+02 0.467E+02 -.568E+01 0.405E+01 -.152E+01 -.138E-03 0.104E-03 -.532E-04
-.705E+02 0.119E+02 0.653E+02 0.759E+02 -.103E+02 -.704E+02 -.523E+01 -.152E+01 0.489E+01 0.979E-04 0.554E-04 -.624E-04
-.342E+02 0.837E+02 -.321E+02 0.360E+02 -.889E+02 0.362E+02 -.184E+01 0.540E+01 -.420E+01 0.293E-04 -.622E-04 0.859E-04
-----------------------------------------------------------------------------------------------
0.338E+02 -.557E+02 -.326E+02 0.171E-12 -.355E-12 0.213E-13 -.338E+02 0.556E+02 0.326E+02 0.499E-03 0.801E-03 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32805 10.55509 4.77826 0.007255 -0.018518 -0.017819
7.87923 7.94001 4.06202 0.007425 -0.013267 0.008388
3.97751 9.12937 3.30707 -0.010068 -0.004856 -0.014070
19.53834 12.78398 7.40157 0.070981 0.027499 0.048117
16.69982 11.62090 7.55133 -0.183213 0.017480 -0.216602
17.98449 15.51147 7.39343 -0.007278 -0.038065 0.003149
7.93679 9.80302 4.15282 0.062906 0.014410 0.030014
4.92763 10.72248 3.56849 0.004022 -0.141809 0.074682
10.67602 10.80874 5.30416 -0.059469 -0.116885 -0.074215
13.30197 9.48764 5.24007 0.185269 0.114756 0.218476
11.11094 8.44931 7.17260 -0.030592 0.027735 -0.099953
18.35821 11.50612 6.73117 -0.045044 -0.003574 -0.223647
19.42354 14.50847 6.72228 0.018230 0.051405 -0.043412
19.21748 8.43442 6.64273 0.047809 0.038813 -0.051192
17.25899 6.41443 5.57427 0.067864 0.062531 -0.063661
17.10839 7.32003 8.50526 -0.089894 -0.110415 -0.074070
8.30338 10.42492 2.66533 -0.092201 0.098902 -0.068631
9.13089 10.23263 5.21503 -0.033100 0.013657 -0.008625
5.65399 11.24458 2.15636 -0.131972 0.177540 -0.261056
3.86922 11.93144 3.99570 -0.335155 0.050043 0.115693
18.16458 11.67311 5.08616 0.025625 -0.093661 0.248221
18.93955 10.00147 7.05702 0.051049 -0.054765 0.012466
19.31765 14.27404 5.06384 -0.031396 -0.030831 0.138165
20.83855 15.35507 6.96024 0.003975 -0.293991 -0.341198
11.70520 9.53444 5.92059 -0.141859 -0.050449 0.029312
10.22932 9.20370 8.45296 0.276207 0.014301 0.062500
13.84114 11.14093 5.23871 0.287553 -0.230163 -0.077901
17.84613 7.40078 6.90578 0.006173 0.006379 -0.026085
18.16154 7.69614 9.80499 0.205065 0.308994 0.187294
18.30373 5.15793 5.00370 -0.152650 -0.136626 0.296143
5.97782 9.98565 5.65556 -0.001705 0.004435 0.026784
6.57032 11.57150 5.13599 -0.003609 -0.000614 0.004788
7.55197 10.87583 2.21885 0.108966 -0.103321 0.085455
7.71949 7.47300 5.04480 -0.009750 0.012192 0.017451
8.82950 7.55635 3.66060 -0.001344 0.001328 -0.007697
7.07649 7.60930 3.38622 -0.011476 -0.029371 -0.011209
3.18300 9.26195 2.55579 0.004942 -0.019317 0.007624
3.50648 8.78302 4.24154 0.011081 0.006605 -0.022674
4.64124 8.32488 2.95431 -0.015406 0.015461 0.005061
5.09165 11.71057 1.50929 0.152628 -0.125227 0.172518
3.01026 11.67524 4.37759 0.235081 0.062698 -0.107777
11.17430 11.20529 3.96286 -0.030431 0.023608 -0.060353
10.64854 11.97778 6.22449 -0.009176 0.038418 0.051215
14.07813 8.49866 6.06917 -0.017570 0.080163 -0.089658
13.38722 9.07708 3.81284 -0.085911 -0.088765 -0.104431
10.17134 7.46412 6.56188 0.001984 -0.007519 0.039693
12.30487 7.76794 7.74802 -0.023860 0.019231 0.019581
9.28687 9.53430 8.27863 -0.166393 0.043386 -0.033547
10.70783 9.82436 9.10721 -0.057047 -0.082060 -0.077217
14.67250 11.34439 4.67527 -0.134990 0.073314 0.050544
13.94383 11.57185 6.15526 0.049618 0.114269 0.071436
19.38189 12.79868 8.49388 0.116739 0.059359 0.015285
20.56499 12.42754 7.21864 0.078862 0.031927 0.033727
18.57614 12.48174 4.71901 -0.006199 0.058492 0.013126
16.68447 11.47394 8.63884 0.103516 -0.018848 0.011501
16.14362 10.79669 7.08149 -0.351704 0.033132 0.111445
16.20226 12.57632 7.31059 -0.020374 -0.140562 0.032677
17.96106 16.52161 6.95459 0.011764 -0.018182 -0.003714
18.04845 15.62400 8.48895 0.021169 -0.009646 -0.047966
17.01634 15.03421 7.17354 0.048463 -0.005665 -0.013833
19.52815 15.02844 4.49379 0.020287 0.065496 -0.054945
20.85015 16.03508 7.63733 0.007697 0.351108 0.337742
19.55579 8.33915 5.18778 0.009401 -0.023094 0.025781
20.39291 8.02527 7.46553 -0.020793 -0.045823 -0.014004
16.00805 5.77664 6.06333 -0.046155 -0.024827 0.035440
17.01207 7.26919 4.37728 0.009474 0.005833 0.034400
15.98209 8.29552 8.61223 0.014659 -0.008696 -0.019560
16.60351 5.92245 8.67444 0.024856 0.052246 -0.008594
18.35801 8.67735 10.02263 -0.065629 -0.279953 -0.053580
18.97859 7.12277 10.00854 -0.061113 0.020951 -0.029519
19.03641 5.37204 4.33932 0.164682 0.051359 -0.149310
18.57951 4.38775 5.61521 -0.038749 0.119909 -0.104170
-----------------------------------------------------------------------------------
total drift: 0.026268 -0.027376 0.012083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4196916928 eV
energy without entropy= -383.4702655973 energy(sigma->0) = -383.43654966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.671 1.503 0.017 2.192
4 0.672 1.501 0.013 2.187
5 0.673 1.511 0.017 2.201
6 0.671 1.501 0.017 2.189
7 0.667 0.960 0.333 1.961
8 0.673 0.963 0.322 1.958
9 0.678 0.962 0.266 1.907
10 0.681 0.985 0.236 1.902
11 0.679 0.979 0.233 1.891
12 0.667 0.967 0.338 1.973
13 0.672 0.957 0.317 1.946
14 0.673 0.964 0.274 1.911
15 0.678 0.979 0.234 1.892
16 0.680 0.980 0.237 1.897
17 1.243 2.948 0.010 4.202
18 1.236 2.970 0.005 4.211
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.244 2.946 0.010 4.199
22 1.234 2.979 0.004 4.217
23 1.242 2.951 0.010 4.204
24 1.245 2.951 0.011 4.206
25 0.974 2.196 0.006 3.176
26 0.964 2.232 0.014 3.210
27 0.972 2.216 0.015 3.203
28 0.975 2.192 0.006 3.173
29 0.962 2.238 0.014 3.213
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
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 0.152 0.006 0.000 0.158
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.158 0.006 0.000 0.164
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.161 0.004 0.000 0.165
71 0.162 0.004 0.000 0.167
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 687.948
User time (sec): 618.466
System time (sec): 69.482
Elapsed time (sec): 688.009
Maximum memory used (kb): 1307048.
Average memory used (kb): N/A
Minor page faults: 384725
Major page faults: 0
Voluntary context switches: 12203