iterations/neb0_image03_iter19_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:38:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 49 1.02 48 1.02 11 1.72
27 0.125 0.466 0.672- 51 1.02 50 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.02 71 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.407 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352988110 0.550233640 0.422164590
0.365562020 0.441245890 0.568664090
0.457232580 0.534908390 0.411676430
0.589013740 0.332419620 0.309714510
0.525022010 0.374526230 0.463342040
0.512150180 0.232712680 0.268172130
0.333924020 0.517224610 0.533257340
0.408159030 0.592483970 0.417933590
0.228674600 0.500843300 0.555879050
0.172994080 0.417855590 0.679116960
0.224605670 0.352152700 0.523331880
0.584256060 0.365876990 0.426743010
0.573025730 0.243334950 0.291720110
0.650616630 0.485743880 0.460414460
0.641528030 0.594563260 0.597814950
0.611159190 0.620524610 0.408417400
0.337183270 0.577485650 0.608506250
0.281020200 0.495336000 0.525230830
0.409833480 0.636713050 0.513155830
0.408485200 0.643470300 0.330221440
0.612950790 0.316872680 0.494731840
0.606852410 0.441014350 0.431679710
0.588182680 0.204703510 0.386068870
0.602709040 0.206244040 0.211861710
0.209049070 0.422144100 0.587312440
0.225813740 0.364659160 0.409768380
0.125482610 0.466189270 0.672013570
0.635056120 0.566846170 0.487305660
0.622264440 0.601197770 0.298882020
0.694416720 0.614432210 0.634298710
0.352540970 0.509792210 0.372146700
0.328006450 0.587323930 0.400179500
0.360962330 0.609665150 0.595410900
0.362227050 0.400245990 0.520158260
0.352898280 0.423169280 0.633172240
0.401273250 0.452218770 0.576909760
0.489036370 0.562469780 0.410989480
0.455800480 0.504260180 0.350763200
0.458135440 0.500780750 0.469118200
0.435034520 0.666151530 0.523373830
0.436864380 0.652096420 0.301389110
0.222914380 0.546514830 0.633891550
0.203180520 0.527425280 0.478167530
0.160127900 0.346147380 0.687331050
0.196042710 0.442171580 0.761007680
0.270524300 0.330432410 0.548214230
0.191480140 0.298714810 0.543660730
0.252297560 0.388525470 0.381774830
0.197346820 0.375222710 0.375733030
0.125305640 0.513808500 0.695747910
0.102819070 0.460197820 0.622272550
0.569597620 0.364192770 0.263769300
0.624334320 0.337564910 0.290128430
0.611321680 0.269783360 0.477219350
0.505970720 0.407484730 0.418695930
0.523747990 0.396107760 0.530820100
0.508193960 0.325645760 0.465689960
0.502869190 0.179578690 0.263564840
0.502870670 0.256856260 0.204816460
0.491749630 0.255574270 0.320972820
0.591072890 0.156406230 0.383770960
0.589563220 0.202337340 0.153104320
0.672635270 0.457081140 0.541016540
0.682311520 0.485446090 0.383666460
0.614054930 0.656601490 0.604283060
0.625202110 0.541580220 0.659296120
0.561380690 0.619843060 0.416022980
0.628170760 0.689399550 0.426339670
0.605855470 0.562915410 0.268682030
0.653886470 0.604843430 0.274486100
0.715721940 0.577175610 0.651933900
0.711290910 0.653414930 0.606994870
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)
0.35298811 0.55023364 0.42216459
0.36556202 0.44124589 0.56866409
0.45723258 0.53490839 0.41167643
0.58901374 0.33241962 0.30971451
0.52502201 0.37452623 0.46334204
0.51215018 0.23271268 0.26817213
0.33392402 0.51722461 0.53325734
0.40815903 0.59248397 0.41793359
0.22867460 0.50084330 0.55587905
0.17299408 0.41785559 0.67911696
0.22460567 0.35215270 0.52333188
0.58425606 0.36587699 0.42674301
0.57302573 0.24333495 0.29172011
0.65061663 0.48574388 0.46041446
0.64152803 0.59456326 0.59781495
0.61115919 0.62052461 0.40841740
0.33718327 0.57748565 0.60850625
0.28102020 0.49533600 0.52523083
0.40983348 0.63671305 0.51315583
0.40848520 0.64347030 0.33022144
0.61295079 0.31687268 0.49473184
0.60685241 0.44101435 0.43167971
0.58818268 0.20470351 0.38606887
0.60270904 0.20624404 0.21186171
0.20904907 0.42214410 0.58731244
0.22581374 0.36465916 0.40976838
0.12548261 0.46618927 0.67201357
0.63505612 0.56684617 0.48730566
0.62226444 0.60119777 0.29888202
0.69441672 0.61443221 0.63429871
0.35254097 0.50979221 0.37214670
0.32800645 0.58732393 0.40017950
0.36096233 0.60966515 0.59541090
0.36222705 0.40024599 0.52015826
0.35289828 0.42316928 0.63317224
0.40127325 0.45221877 0.57690976
0.48903637 0.56246978 0.41098948
0.45580048 0.50426018 0.35076320
0.45813544 0.50078075 0.46911820
0.43503452 0.66615153 0.52337383
0.43686438 0.65209642 0.30138911
0.22291438 0.54651483 0.63389155
0.20318052 0.52742528 0.47816753
0.16012790 0.34614738 0.68733105
0.19604271 0.44217158 0.76100768
0.27052430 0.33043241 0.54821423
0.19148014 0.29871481 0.54366073
0.25229756 0.38852547 0.38177483
0.19734682 0.37522271 0.37573303
0.12530564 0.51380850 0.69574791
0.10281907 0.46019782 0.62227255
0.56959762 0.36419277 0.26376930
0.62433432 0.33756491 0.29012843
0.61132168 0.26978336 0.47721935
0.50597072 0.40748473 0.41869593
0.52374799 0.39610776 0.53082010
0.50819396 0.32564576 0.46568996
0.50286919 0.17957869 0.26356484
0.50287067 0.25685626 0.20481646
0.49174963 0.25557427 0.32097282
0.59107289 0.15640623 0.38377096
0.58956322 0.20233734 0.15310432
0.67263527 0.45708114 0.54101654
0.68231152 0.48544609 0.38366646
0.61405493 0.65660149 0.60428306
0.62520211 0.54158022 0.65929612
0.56138069 0.61984306 0.41602298
0.62817076 0.68939955 0.42633967
0.60585547 0.56291541 0.26868203
0.65388647 0.60484343 0.27448610
0.71572194 0.57717561 0.65193390
0.71129091 0.65341493 0.60699487
position of ions in cartesian coordinates (Angst):
10.58964330 11.00467280 6.33246885
10.96686060 8.82491780 8.52996135
13.71697740 10.69816780 6.17514645
17.67041220 6.64839240 4.64571765
15.75066030 7.49052460 6.95013060
15.36450540 4.65425360 4.02258195
10.01772060 10.34449220 7.99886010
12.24477090 11.84967940 6.26900385
6.86023800 10.01686600 8.33818575
5.18982240 8.35711180 10.18675440
6.73817010 7.04305400 7.84997820
17.52768180 7.31753980 6.40114515
17.19077190 4.86669900 4.37580165
19.51849890 9.71487760 6.90621690
19.24584090 11.89126520 8.96722425
18.33477570 12.41049220 6.12626100
10.11549810 11.54971300 9.12759375
8.43060600 9.90672000 7.87846245
12.29500440 12.73426100 7.69733745
12.25455600 12.86940600 4.95332160
18.38852370 6.33745360 7.42097760
18.20557230 8.82028700 6.47519565
17.64548040 4.09407020 5.79103305
18.08127120 4.12488080 3.17792565
6.27147210 8.44288200 8.80968660
6.77441220 7.29318320 6.14652570
3.76447830 9.32378540 10.08020355
19.05168360 11.33692340 7.30958490
18.66793320 12.02395540 4.48323030
20.83250160 12.28864420 9.51448065
10.57622910 10.19584420 5.58220050
9.84019350 11.74647860 6.00269250
10.82886990 12.19330300 8.93116350
10.86681150 8.00491980 7.80237390
10.58694840 8.46338560 9.49758360
12.03819750 9.04437540 8.65364640
14.67109110 11.24939560 6.16484220
13.67401440 10.08520360 5.26144800
13.74406320 10.01561500 7.03677300
13.05103560 13.32303060 7.85060745
13.10593140 13.04192840 4.52083665
6.68743140 10.93029660 9.50837325
6.09541560 10.54850560 7.17251295
4.80383700 6.92294760 10.30996575
5.88128130 8.84343160 11.41511520
8.11572900 6.60864820 8.22321345
5.74440420 5.97429620 8.15491095
7.56892680 7.77050940 5.72662245
5.92040460 7.50445420 5.63599545
3.75916920 10.27617000 10.43621865
3.08457210 9.20395640 9.33408825
17.08792860 7.28385540 3.95653950
18.73002960 6.75129820 4.35192645
18.33965040 5.39566720 7.15829025
15.17912160 8.14969460 6.28043895
15.71243970 7.92215520 7.96230150
15.24581880 6.51291520 6.98534940
15.08607570 3.59157380 3.95347260
15.08612010 5.13712520 3.07224690
14.75248890 5.11148540 4.81459230
17.73218670 3.12812460 5.75656440
17.68689660 4.04674680 2.29656480
20.17905810 9.14162280 8.11524810
20.46934560 9.70892180 5.75499690
18.42164790 13.13202980 9.06424590
18.75606330 10.83160440 9.88944180
16.84142070 12.39686120 6.24034470
18.84512280 13.78799100 6.39509505
18.17566410 11.25830820 4.03023045
19.61659410 12.09686860 4.11729150
21.47165820 11.54351220 9.77900850
21.33872730 13.06829860 9.10492305
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 4257 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618557E+04 (-0.4227596E+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 = 14650.60110329
-Hartree energ DENC = -20168.84206554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69229679
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02745169
eigenvalues EBANDS = -932.71671967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.55711536 eV
energy without entropy = 1618.58456706 energy(sigma->0) = 1618.56626593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320883E+04 (-0.1243644E+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 = 14650.60110329
-Hartree energ DENC = -20168.84206554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69229679
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05064210
eigenvalues EBANDS = -2253.67744848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.67448034 eV
energy without entropy = 297.62383825 energy(sigma->0) = 297.65759965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6550215E+03 (-0.6514144E+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 = 14650.60110329
-Hartree energ DENC = -20168.84206554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69229679
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01739173
eigenvalues EBANDS = -2908.66566491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.34698645 eV
energy without entropy = -357.36437818 energy(sigma->0) = -357.35278370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7608505E+02 (-0.7576636E+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 = 14650.60110329
-Hartree energ DENC = -20168.84206554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69229679
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03011689
eigenvalues EBANDS = -2984.76343896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43203534 eV
energy without entropy = -433.46215223 energy(sigma->0) = -433.44207430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1729314E+01 (-0.1726583E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2939322 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20168.84206554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69229679
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032511
eigenvalues EBANDS = -2986.49296124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16134941 eV
energy without entropy = -435.19167451 energy(sigma->0) = -435.17145778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605406E+02 (-0.1503714E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3967811 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20595.52274050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03592968
PAW double counting = 10128.25890022 -9982.77588129
entropy T*S EENTRO = 0.04302236
eigenvalues EBANDS = -2533.98932863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10728928 eV
energy without entropy = -389.15031164 energy(sigma->0) = -389.12163007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3511425E+01 (-0.1241817E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1020058 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20735.79406620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25675729
PAW double counting = 15035.82063951 -14891.05877042
entropy T*S EENTRO = 0.04461970
eigenvalues EBANDS = -2397.70785345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59586469 eV
energy without entropy = -385.64048439 energy(sigma->0) = -385.61073792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1437693E+01 (-0.2684463E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1987818 magnetization
Broyden mixing:
rms(total) = 0.43351E+00 rms(broyden)= 0.43342E+00
rms(prec ) = 0.45219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.2479 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20806.29330886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24682471
PAW double counting = 17258.58986767 -17114.03670670
entropy T*S EENTRO = 0.02776984
eigenvalues EBANDS = -2329.53542743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15817189 eV
energy without entropy = -384.18594173 energy(sigma->0) = -384.16742850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5539388E+00 (-0.9266589E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1704259 magnetization
Broyden mixing:
rms(total) = 0.11135E+00 rms(broyden)= 0.11119E+00
rms(prec ) = 0.13133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
2.2979 1.1352 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20885.64806262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36941249
PAW double counting = 18911.81396089 -18767.55867140
entropy T*S EENTRO = 0.02181880
eigenvalues EBANDS = -2253.44550018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60423313 eV
energy without entropy = -383.62605193 energy(sigma->0) = -383.61150606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7308984E-01 (-0.2065368E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1595340 magnetization
Broyden mixing:
rms(total) = 0.86790E-01 rms(broyden)= 0.86582E-01
rms(prec ) = 0.10257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.2555 1.3369 1.0193 1.0193 0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20905.05979934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96517671
PAW double counting = 19017.47328567 -18873.18809575
entropy T*S EENTRO = 0.04269643
eigenvalues EBANDS = -2234.60721590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53114329 eV
energy without entropy = -383.57383972 energy(sigma->0) = -383.54537543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2172915E-01 (-0.8382445E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1555021 magnetization
Broyden mixing:
rms(total) = 0.70266E-01 rms(broyden)= 0.70051E-01
rms(prec ) = 0.86606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
1.9690 1.9690 1.1366 1.1366 0.8902 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20916.13219532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18263936
PAW double counting = 19009.43625002 -18865.10554738
entropy T*S EENTRO = 0.04266727
eigenvalues EBANDS = -2223.77603697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50941414 eV
energy without entropy = -383.55208141 energy(sigma->0) = -383.52363656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1400571E-01 (-0.2340885E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1562161 magnetization
Broyden mixing:
rms(total) = 0.49271E-01 rms(broyden)= 0.49069E-01
rms(prec ) = 0.61151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.1523 2.1523 1.2178 1.2178 1.0619 0.6819 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20931.95166796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46668710
PAW double counting = 18991.03922391 -18846.64440482
entropy T*S EENTRO = 0.03858539
eigenvalues EBANDS = -2208.28664094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49540843 eV
energy without entropy = -383.53399382 energy(sigma->0) = -383.50827023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7503677E-02 (-0.3576098E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1545915 magnetization
Broyden mixing:
rms(total) = 0.49195E-01 rms(broyden)= 0.49117E-01
rms(prec ) = 0.58459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
2.5355 2.5355 1.0876 1.0876 0.9401 0.9401 0.4665 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20945.57046833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73782494
PAW double counting = 18997.68722913 -18853.26406439
entropy T*S EENTRO = 0.03934337
eigenvalues EBANDS = -2194.96057837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48790475 eV
energy without entropy = -383.52724812 energy(sigma->0) = -383.50101921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1595836E-02 (-0.5990129E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1522852 magnetization
Broyden mixing:
rms(total) = 0.44546E-01 rms(broyden)= 0.44377E-01
rms(prec ) = 0.51888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
2.7797 2.7797 1.1359 1.1359 1.0841 1.0841 0.8935 0.3806 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20955.24730852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88357775
PAW double counting = 18974.51155406 -18830.06470413
entropy T*S EENTRO = 0.03784042
eigenvalues EBANDS = -2185.45007739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48630892 eV
energy without entropy = -383.52414934 energy(sigma->0) = -383.49892239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2506423E-02 (-0.2465064E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1494270 magnetization
Broyden mixing:
rms(total) = 0.27589E-01 rms(broyden)= 0.27533E-01
rms(prec ) = 0.33817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
3.0393 2.6004 1.1196 1.1196 1.0361 1.0361 0.8921 0.8921 0.3762 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20965.63334850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01853652
PAW double counting = 18951.58286742 -18807.11920393
entropy T*S EENTRO = 0.04141138
eigenvalues EBANDS = -2175.22188712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48881534 eV
energy without entropy = -383.53022672 energy(sigma->0) = -383.50261913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3438830E-02 (-0.4024893E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1498177 magnetization
Broyden mixing:
rms(total) = 0.20729E-01 rms(broyden)= 0.20726E-01
rms(prec ) = 0.26387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.0802 2.5465 1.0253 1.0253 1.1149 1.1149 0.9071 0.9071 0.8723 0.3724
0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20968.83968062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05167370
PAW double counting = 18948.33632410 -18803.87141841
entropy T*S EENTRO = 0.04098897
eigenvalues EBANDS = -2172.05295078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49225417 eV
energy without entropy = -383.53324314 energy(sigma->0) = -383.50591716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4337762E-02 (-0.2236124E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1503227 magnetization
Broyden mixing:
rms(total) = 0.11213E-01 rms(broyden)= 0.11153E-01
rms(prec ) = 0.16146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
3.4147 2.5350 1.3184 1.3184 0.9388 0.9388 1.0930 1.0930 0.9068 0.9068
0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20970.98150316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06685329
PAW double counting = 18951.69688757 -18807.23198567
entropy T*S EENTRO = 0.03994629
eigenvalues EBANDS = -2169.92959914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49659193 eV
energy without entropy = -383.53653822 energy(sigma->0) = -383.50990736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1090693E-01 (-0.1989679E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1496022 magnetization
Broyden mixing:
rms(total) = 0.85244E-02 rms(broyden)= 0.84817E-02
rms(prec ) = 0.11643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
4.2870 2.5094 1.5779 1.5779 0.9964 0.9964 1.1165 1.1165 0.9912 0.8340
0.8340 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20977.12214878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11147906
PAW double counting = 18943.62541591 -18799.15532792
entropy T*S EENTRO = 0.03965612
eigenvalues EBANDS = -2163.84938214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50749886 eV
energy without entropy = -383.54715499 energy(sigma->0) = -383.52071757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1020770E-01 (-0.1827653E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1491204 magnetization
Broyden mixing:
rms(total) = 0.12652E-01 rms(broyden)= 0.12629E-01
rms(prec ) = 0.14660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
4.7092 2.4442 2.2103 1.2168 1.2168 0.9282 0.9282 1.1792 0.9299 0.9299
0.9681 0.9681 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20982.68228187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14800987
PAW double counting = 18938.29739847 -18793.82600677
entropy T*S EENTRO = 0.03927275
eigenvalues EBANDS = -2158.33690790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51770656 eV
energy without entropy = -383.55697931 energy(sigma->0) = -383.53079748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5407007E-02 (-0.7435300E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492513 magnetization
Broyden mixing:
rms(total) = 0.63592E-02 rms(broyden)= 0.63303E-02
rms(prec ) = 0.74271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
5.0946 2.3813 2.3813 1.2398 1.2398 1.0227 1.0227 1.0626 1.0626 1.0684
1.0684 0.8862 0.8106 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20984.52926305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15365086
PAW double counting = 18937.28260290 -18792.81178584
entropy T*S EENTRO = 0.03964583
eigenvalues EBANDS = -2156.50077315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52311357 eV
energy without entropy = -383.56275940 energy(sigma->0) = -383.53632885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5884933E-02 (-0.5607540E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491688 magnetization
Broyden mixing:
rms(total) = 0.36732E-02 rms(broyden)= 0.36374E-02
rms(prec ) = 0.45786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
6.2632 2.8058 2.4674 1.4757 1.4757 1.1922 1.1922 0.9166 0.9166 1.0909
0.9624 0.9624 0.8220 0.8220 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20985.88140408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15275393
PAW double counting = 18939.72304270 -18795.25177911
entropy T*S EENTRO = 0.03984351
eigenvalues EBANDS = -2155.15426435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52899851 eV
energy without entropy = -383.56884202 energy(sigma->0) = -383.54227968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4526764E-02 (-0.2690555E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491756 magnetization
Broyden mixing:
rms(total) = 0.26499E-02 rms(broyden)= 0.26346E-02
rms(prec ) = 0.31034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
6.8101 3.0662 2.3844 1.6245 1.6245 1.1395 1.1395 1.1974 1.0639 1.0639
0.8928 0.8928 0.8720 0.8239 0.8239 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20986.97008070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14909314
PAW double counting = 18941.42114763 -18796.94923670
entropy T*S EENTRO = 0.03959707
eigenvalues EBANDS = -2154.06685459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53352527 eV
energy without entropy = -383.57312234 energy(sigma->0) = -383.54672429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2578602E-02 (-0.1431325E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492075 magnetization
Broyden mixing:
rms(total) = 0.23643E-02 rms(broyden)= 0.23551E-02
rms(prec ) = 0.28019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
7.4601 3.6112 2.1835 2.1835 1.5391 1.5391 1.1862 1.1862 1.0641 1.0641
0.9380 0.9380 0.8632 0.8632 0.8310 0.8310 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.28838259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14487991
PAW double counting = 18941.99625306 -18797.52407993
entropy T*S EENTRO = 0.03982795
eigenvalues EBANDS = -2153.74741116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53610387 eV
energy without entropy = -383.57593182 energy(sigma->0) = -383.54937985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2191016E-02 (-0.1375130E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490340 magnetization
Broyden mixing:
rms(total) = 0.13127E-02 rms(broyden)= 0.13105E-02
rms(prec ) = 0.14923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
7.6309 3.8434 2.2439 2.2439 1.5455 1.5455 1.1453 1.1453 1.1152 1.1152
0.8545 0.8545 1.0081 1.0081 0.7824 0.7824 0.7508 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.48556035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14079731
PAW double counting = 18943.07349979 -18798.60139706
entropy T*S EENTRO = 0.03975707
eigenvalues EBANDS = -2153.54820054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53829489 eV
energy without entropy = -383.57805196 energy(sigma->0) = -383.55154725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6091380E-03 (-0.2364902E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490035 magnetization
Broyden mixing:
rms(total) = 0.88232E-03 rms(broyden)= 0.87418E-03
rms(prec ) = 0.10232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
8.0094 4.1878 2.3804 2.3804 1.4332 1.4332 1.5449 1.1467 1.1467 1.2916
0.9132 0.9132 1.0159 1.0159 0.8202 0.8202 0.7992 0.7992 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.49465765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13928119
PAW double counting = 18943.33967630 -18798.86737689
entropy T*S EENTRO = 0.03969782
eigenvalues EBANDS = -2153.53833369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53890403 eV
energy without entropy = -383.57860185 energy(sigma->0) = -383.55213663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4914537E-03 (-0.3879212E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1491376 magnetization
Broyden mixing:
rms(total) = 0.79271E-03 rms(broyden)= 0.79213E-03
rms(prec ) = 0.87108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
8.1781 4.4018 2.4951 2.4951 1.4731 1.4731 1.1336 1.1336 1.2362 1.1572
1.1572 1.0451 1.0451 0.3733 0.3733 0.8391 0.8391 0.8341 0.8341 0.8159
0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.49702861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13774759
PAW double counting = 18943.30560242 -18798.83305518
entropy T*S EENTRO = 0.03971931
eigenvalues EBANDS = -2153.53518989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53939548 eV
energy without entropy = -383.57911479 energy(sigma->0) = -383.55263525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1655581E-03 (-0.3990024E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1491013 magnetization
Broyden mixing:
rms(total) = 0.49748E-03 rms(broyden)= 0.49651E-03
rms(prec ) = 0.55085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
8.5154 4.8948 2.6316 2.6316 1.7976 1.7976 1.2746 1.2746 1.0728 1.0728
1.1646 1.1646 0.9304 0.9304 0.8120 0.8120 0.8671 0.8671 0.9185 0.8670
0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.51320121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13814268
PAW double counting = 18943.25709852 -18798.78471027
entropy T*S EENTRO = 0.03974036
eigenvalues EBANDS = -2153.51944001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53956104 eV
energy without entropy = -383.57930139 energy(sigma->0) = -383.55280782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1942186E-03 (-0.1257924E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490086 magnetization
Broyden mixing:
rms(total) = 0.32394E-03 rms(broyden)= 0.32333E-03
rms(prec ) = 0.37321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
8.4910 5.3204 2.7239 2.5598 1.8592 1.8592 1.2322 1.2322 1.0458 1.0458
1.1420 1.1420 0.9733 0.9733 0.3733 0.3733 1.0772 0.8294 0.8294 0.8977
0.8977 0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.52071074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13792739
PAW double counting = 18942.92459629 -18798.45234071
entropy T*S EENTRO = 0.03972499
eigenvalues EBANDS = -2153.51176136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53975526 eV
energy without entropy = -383.57948025 energy(sigma->0) = -383.55299692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6793762E-04 (-0.2565786E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490195 magnetization
Broyden mixing:
rms(total) = 0.25466E-03 rms(broyden)= 0.25353E-03
rms(prec ) = 0.28482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
8.6927 5.4880 3.0217 2.5375 1.5651 1.5651 1.5573 1.4566 1.4566 1.1953
1.1953 1.0109 1.0109 0.3733 0.3733 0.9401 0.9401 0.8239 0.8239 0.9795
0.9795 0.8622 0.8622 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.51790766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13790668
PAW double counting = 18942.91088210 -18798.43863791
entropy T*S EENTRO = 0.03974580
eigenvalues EBANDS = -2153.51462109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53982319 eV
energy without entropy = -383.57956899 energy(sigma->0) = -383.55307179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5018599E-04 (-0.1563367E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490208 magnetization
Broyden mixing:
rms(total) = 0.16801E-03 rms(broyden)= 0.16756E-03
rms(prec ) = 0.19347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
8.7366 5.6703 3.0814 2.4283 2.0841 2.0841 1.2388 1.2388 1.0541 1.0541
1.2922 1.2922 0.3733 0.3733 1.1938 1.1938 0.9460 0.9460 0.8191 0.8191
0.9673 0.9049 0.9049 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.52189283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13793109
PAW double counting = 18942.81102551 -18798.33876565
entropy T*S EENTRO = 0.03973271
eigenvalues EBANDS = -2153.51071309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53987338 eV
energy without entropy = -383.57960609 energy(sigma->0) = -383.55311762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2964796E-04 (-0.2021812E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490546 magnetization
Broyden mixing:
rms(total) = 0.19865E-03 rms(broyden)= 0.19825E-03
rms(prec ) = 0.21293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
8.8049 5.8202 3.2985 2.3214 2.1735 2.1735 1.5856 1.5856 1.2058 1.2058
1.0505 1.0505 1.2248 1.2248 0.3733 0.3733 0.9355 0.9355 1.1470 0.8197
0.8197 0.9368 0.9368 0.8478 0.8478 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.51750725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13775808
PAW double counting = 18942.87076818 -18798.39844325
entropy T*S EENTRO = 0.03974213
eigenvalues EBANDS = -2153.51502980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53990303 eV
energy without entropy = -383.57964515 energy(sigma->0) = -383.55315040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1901848E-04 (-0.7131605E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1490593 magnetization
Broyden mixing:
rms(total) = 0.19323E-03 rms(broyden)= 0.19272E-03
rms(prec ) = 0.21085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7488
8.9177 6.2310 4.0788 2.5422 2.5422 1.8056 1.8056 1.4057 1.4057 1.2358
1.2358 1.0783 1.0783 1.2187 1.2187 0.3733 0.3733 0.9367 0.9367 0.8183
0.8183 0.8810 0.8810 0.9174 0.8612 0.8612 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.51687201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13769407
PAW double counting = 18942.80732925 -18798.33497607
entropy T*S EENTRO = 0.03972879
eigenvalues EBANDS = -2153.51563497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53992205 eV
energy without entropy = -383.57965084 energy(sigma->0) = -383.55316498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1053918E-04 (-0.7161566E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1490540 magnetization
Broyden mixing:
rms(total) = 0.60330E-04 rms(broyden)= 0.59840E-04
rms(prec ) = 0.64973E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
8.9345 6.3409 4.2480 2.6227 2.4870 1.8168 1.8168 1.1167 1.1167 1.1835
1.1835 1.3212 1.3212 0.3733 0.3733 1.1979 1.1276 1.1276 0.9527 0.9527
0.9823 0.9823 0.8207 0.8207 0.8783 0.8308 0.8308 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.51800149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13776515
PAW double counting = 18942.73493242 -18798.26259967
entropy T*S EENTRO = 0.03973418
eigenvalues EBANDS = -2153.51457207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53993259 eV
energy without entropy = -383.57966677 energy(sigma->0) = -383.55317731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2563702E-05 (-0.1781385E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1490540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.60110329
-Hartree energ DENC = -20987.51875689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13781400
PAW double counting = 18942.75534102 -18798.28302667
entropy T*S EENTRO = 0.03973568
eigenvalues EBANDS = -2153.51385118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53993515 eV
energy without entropy = -383.57967083 energy(sigma->0) = -383.55318038
--------------------------------------------------------------------------------------------------------
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 -57.6013 2 -57.5244 3 -57.9097 4 -57.7067 5 -57.6275
6 -58.0341 7 -93.1690 8 -93.4694 9 -93.2812 10 -92.9965
11 -92.9525 12 -93.2478 13 -93.6034 14 -93.2856 15 -93.0283
16 -93.1546 17 -79.4749 18 -79.9093 19 -80.4048 20 -80.1598
21 -79.5688 22 -79.9224 23 -80.5174 24 -80.2977 25 -72.1627
26 -72.3466 27 -72.4864 28 -72.1414 29 -72.6332 30 -72.3865
31 -41.7069 32 -41.6257 33 -43.5238 34 -41.3346 35 -41.2821
36 -41.3675 37 -41.7068 38 -41.7406 39 -41.6826 40 -44.7529
41 -44.5769 42 -40.0380 43 -39.9390 44 -40.0018 45 -39.9931
46 -39.9081 47 -39.9861 48 -43.0562 49 -43.0780 50 -43.1793
51 -43.2021 52 -41.8327 53 -41.7373 54 -43.6511 55 -41.4614
56 -41.4016 57 -41.4721 58 -41.8188 59 -41.8717 60 -41.8042
61 -44.8321 62 -44.7379 63 -40.0697 64 -40.0054 65 -40.1011
66 -40.0770 67 -40.1117 68 -40.1348 69 -43.3408 70 -43.2968
71 -43.1184 72 -43.1408
E-fermi : -5.3364 XC(G=0): -1.0406 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0798 2.00000
2 -24.9155 2.00000
3 -24.5171 2.00000
4 -24.4100 2.00000
5 -24.2655 2.00000
6 -24.2038 2.00000
7 -23.7393 2.00000
8 -23.6784 2.00000
9 -20.8186 2.00000
10 -20.6730 2.00000
11 -20.5481 2.00000
12 -20.4881 2.00000
13 -19.7897 2.00000
14 -19.7242 2.00000
15 -17.3326 2.00000
16 -17.2199 2.00000
17 -16.8406 2.00000
18 -16.7328 2.00000
19 -16.4387 2.00000
20 -16.3453 2.00000
21 -13.7466 2.00000
22 -13.7302 2.00000
23 -13.4668 2.00000
24 -13.3289 2.00000
25 -13.0109 2.00000
26 -12.9641 2.00000
27 -12.5520 2.00000
28 -12.4129 2.00000
29 -12.4100 2.00000
30 -12.3272 2.00000
31 -11.8285 2.00000
32 -11.7520 2.00000
33 -11.7125 2.00000
34 -11.6008 2.00000
35 -11.5342 2.00000
36 -11.4727 2.00000
37 -10.7233 2.00000
38 -10.6287 2.00000
39 -10.3212 2.00000
40 -10.2259 2.00000
41 -10.0440 2.00000
42 -9.9836 2.00000
43 -9.8867 2.00000
44 -9.8087 2.00000
45 -9.8008 2.00000
46 -9.7784 2.00000
47 -9.7097 2.00000
48 -9.6305 2.00000
49 -9.5530 2.00000
50 -9.4994 2.00000
51 -9.3730 2.00000
52 -9.3348 2.00000
53 -9.2773 2.00000
54 -9.1770 2.00000
55 -9.1673 2.00000
56 -9.1041 2.00000
57 -8.8452 2.00000
58 -8.8058 2.00000
59 -8.7518 2.00000
60 -8.7034 2.00000
61 -8.6371 2.00000
62 -8.4822 2.00000
63 -8.3181 2.00000
64 -8.2543 2.00000
65 -8.2226 2.00000
66 -8.1427 2.00000
67 -8.0313 2.00000
68 -8.0202 2.00000
69 -7.8624 2.00000
70 -7.7877 2.00000
71 -7.7346 2.00000
72 -7.5573 2.00000
73 -7.4875 2.00000
74 -7.4056 2.00000
75 -7.3286 2.00000
76 -7.2458 2.00000
77 -7.2064 2.00000
78 -7.1315 2.00000
79 -7.0805 2.00000
80 -7.0118 2.00000
81 -6.8795 2.00000
82 -6.8437 2.00000
83 -6.7236 2.00000
84 -6.6682 2.00000
85 -6.2576 2.00000
86 -6.2493 2.00000
87 -6.0495 2.00001
88 -6.0263 2.00001
89 -5.8090 2.00418
90 -5.5618 2.06757
91 -5.5198 2.02857
92 -5.4708 1.89966
93 -0.9390 -0.00000
94 -0.7311 -0.00000
95 -0.5432 -0.00000
96 -0.4642 -0.00000
97 -0.2891 -0.00000
98 -0.2761 -0.00000
99 -0.1159 -0.00000
100 -0.0492 -0.00000
101 0.0348 0.00000
102 0.1943 0.00000
103 0.2172 0.00000
104 0.2424 0.00000
105 0.2925 0.00000
106 0.3498 0.00000
107 0.4053 0.00000
108 0.4289 0.00000
109 0.4701 0.00000
110 0.4797 0.00000
111 0.5279 0.00000
112 0.5812 0.00000
113 0.6061 0.00000
114 0.6619 0.00000
115 0.7106 0.00000
116 0.7138 0.00000
117 0.7430 0.00000
118 0.7725 0.00000
119 0.8151 0.00000
120 0.8337 0.00000
121 0.8497 0.00000
122 0.8795 0.00000
123 0.9173 0.00000
124 0.9240 0.00000
125 0.9962 0.00000
126 1.0144 0.00000
127 1.0630 0.00000
128 1.0704 0.00000
129 1.0896 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.018 -0.193 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.018 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3041.61542 5493.20790 6115.76537 998.03938 1052.08808 -875.26046
Hartree 5123.06046 7517.47574 8346.98090 769.26094 889.02778 -834.34839
E(xc) -724.05691 -723.59387 -724.07453 0.71114 0.40731 0.00695
Local -10145.66231-14973.02999-16467.07016 -1724.95041 -1928.12056 1722.10824
n-local -63.47624 -63.60510 -66.48009 0.25051 0.46058 1.14706
augment 10.07748 9.31271 11.91920 -2.12194 -0.59069 -0.49912
Kinetic 2734.29352 2716.56220 2758.81652 -41.22783 -13.17983 -13.00707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3858345 -10.9076583 -11.3800448 -0.0382284 0.0926621 0.1472074
in kB -2.0269029 -1.9417781 -2.0258722 -0.0068054 0.0164957 0.0262058
external PRESSURE = -1.9981844 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.160E+02 0.116E+03 -.856E+02 0.158E+02 -.113E+03 -.135E+01 0.182E+00 -.337E+01 -.482E-04 -.342E-04 0.369E-04
-.276E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.764E+02 0.174E+01 -.246E+01 0.782E+00 -.636E-04 -.211E-04 0.700E-04
-.492E+02 0.116E+02 0.428E+02 0.469E+02 -.975E+01 -.424E+02 0.226E+01 -.179E+01 -.399E+00 -.990E-04 0.232E-05 -.847E-05
-.629E+02 -.884E+01 0.122E+03 0.618E+02 0.733E+01 -.119E+03 0.113E+01 0.150E+01 -.327E+01 -.634E-04 -.180E-04 0.967E-05
0.882E+02 0.403E+02 -.646E+02 -.852E+02 -.404E+02 0.638E+02 -.303E+01 0.123E+00 0.845E+00 -.143E-03 -.694E-04 0.665E-04
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.708E+02 -.293E+01 -.220E+00 -.837E+00 -.680E-04 0.227E-04 0.378E-04
0.975E+01 0.212E+02 -.200E+01 -.618E+01 -.214E+02 0.196E+01 -.357E+01 0.159E+00 0.331E-01 -.419E-04 -.367E-04 0.460E-04
0.278E+01 -.245E+02 0.582E+02 -.225E+01 0.211E+02 -.591E+02 -.525E+00 0.337E+01 0.837E+00 -.576E-04 -.322E-04 0.694E-05
0.174E+03 -.127E+03 -.125E+02 -.176E+03 0.129E+03 0.131E+02 0.234E+01 -.203E+01 -.592E+00 -.152E-03 -.185E-03 0.763E-04
0.909E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.137E+03 0.381E+00 0.876E+00 -.224E+01 0.871E-04 0.877E-04 -.168E-03
0.618E+02 0.183E+03 -.161E+02 -.613E+02 -.186E+03 0.155E+02 -.559E+00 0.234E+01 0.679E+00 -.682E-04 0.166E-03 0.225E-04
0.370E+01 0.358E+02 0.679E+01 -.597E+01 -.382E+02 -.705E+01 0.228E+01 0.237E+01 0.254E+00 -.143E-03 -.154E-03 0.148E-04
0.142E+02 0.503E+02 0.764E+02 -.167E+02 -.484E+02 -.774E+02 0.251E+01 -.198E+01 0.917E+00 -.377E-04 -.111E-04 0.369E-04
-.229E+03 0.134E+02 -.190E+02 0.232E+03 -.134E+02 0.198E+02 -.333E+01 0.278E-01 -.865E+00 0.892E-04 -.234E-03 -.123E-03
-.142E+02 -.736E+02 -.133E+03 0.133E+02 0.741E+02 0.135E+03 0.975E+00 -.467E+00 -.234E+01 -.498E-03 -.585E-04 -.367E-05
-.965E+01 -.175E+03 0.177E+02 0.885E+01 0.176E+03 -.186E+02 0.761E+00 -.151E+01 0.981E+00 -.192E-03 0.143E-03 -.291E-03
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.151E+01 -.286E+02 -.370E-04 -.125E-03 0.358E-04
0.143E+03 -.405E+01 0.483E+02 -.142E+03 -.583E+01 -.593E+02 -.100E+01 0.988E+01 0.110E+02 -.241E-03 -.143E-03 0.167E-03
-.148E+02 -.250E+03 -.160E+03 -.144E+02 0.242E+03 0.178E+03 0.292E+02 0.795E+01 -.172E+02 -.891E-04 -.744E-04 0.487E-04
0.765E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.355E+02 -.118E+02 0.705E+01 -.101E-03 -.124E-03 0.400E-04
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.180E+02 -.173E+02 -.290E+02 -.127E-03 -.187E-03 0.853E-04
-.877E+02 -.565E+02 0.222E+02 0.754E+02 0.676E+02 -.286E+02 0.124E+02 -.111E+02 0.635E+01 -.106E-03 -.256E-03 -.432E-04
-.926E+02 0.252E+03 -.141E+03 0.971E+02 -.227E+03 0.166E+03 -.446E+01 -.246E+02 -.251E+02 -.674E-04 -.516E-04 0.140E-03
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.105E+02 -.143E+02 -.668E-04 -.874E-05 0.516E-04
0.128E+03 0.631E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.273E+00 0.155E+01 -.629E+00 -.130E-03 -.208E-04 -.122E-03
0.102E+03 0.131E+03 0.161E+03 -.996E+02 -.147E+03 -.159E+03 -.234E+01 0.151E+02 -.268E+01 -.528E-04 0.463E-04 0.221E-03
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.795E+02 -.320E+00 0.960E+01 -.933E+01 0.236E-03 -.409E-04 -.178E-03
-.108E+03 -.945E+02 -.411E+02 0.109E+03 0.953E+02 0.411E+02 -.622E+00 -.814E+00 -.592E-01 -.263E-03 -.915E-04 -.284E-03
-.818E+02 -.126E+03 0.177E+03 0.742E+02 0.139E+03 -.177E+03 0.775E+01 -.133E+02 -.399E+00 -.147E-03 0.758E-04 -.181E-03
-.172E+03 -.918E+02 -.125E+03 0.162E+03 0.957E+02 0.136E+03 0.102E+02 -.389E+01 -.109E+02 0.226E-04 -.571E-04 -.175E-03
0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.118E+00 0.384E+01 0.360E+01 -.921E-05 -.358E-05 0.364E-05
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.161E+01 0.201E-05 -.203E-04 0.118E-04
-.394E+02 -.849E+02 -.285E+02 0.451E+02 0.902E+02 0.271E+02 -.579E+01 -.538E+01 0.144E+01 -.114E-05 -.134E-04 0.443E-05
0.209E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.484E+00 0.404E+01 0.350E+01 -.194E-04 -.117E-05 0.185E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.185E+01 0.179E+01 -.474E+01 -.174E-04 -.805E-05 0.220E-04
-.536E+02 0.151E+02 -.303E+02 0.588E+02 -.141E+02 0.310E+02 -.522E+01 -.102E+01 -.651E+00 -.161E-04 -.616E-05 0.224E-04
-.518E+02 -.341E+02 0.767E+01 0.565E+02 0.367E+02 -.770E+01 -.469E+01 -.261E+01 0.307E-01 -.368E-04 -.215E-05 -.583E-05
-.286E+00 0.333E+02 0.646E+02 0.107E+00 -.363E+02 -.691E+02 0.179E+00 0.300E+01 0.443E+01 -.245E-04 0.313E-05 -.889E-05
-.983E+01 0.346E+02 -.418E+02 0.100E+02 -.380E+02 0.460E+02 -.184E+00 0.338E+01 -.423E+01 -.270E-04 0.295E-05 0.489E-05
-.733E+02 -.913E+02 -.357E+02 0.797E+02 0.964E+02 0.372E+02 -.635E+01 -.510E+01 -.150E+01 -.125E-04 -.110E-04 0.883E-05
-.733E+02 -.475E+02 0.711E+02 0.804E+02 0.491E+02 -.750E+02 -.713E+01 -.161E+01 0.387E+01 -.190E-04 -.290E-04 0.121E-04
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 -.137E-04 -.561E-04 -.123E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 -.855E-05 -.536E-04 0.403E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.288E+00 0.489E-04 0.604E-04 -.413E-04
0.209E+01 -.337E+01 -.554E+02 -.641E+00 0.436E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.145E-04 -.796E-05 -.582E-04
-.185E+02 0.493E+02 -.138E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.910E+00 -.779E+00 -.533E-04 0.360E-04 0.219E-05
0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 0.350E-04 0.805E-04 -.211E-05
-.353E+02 -.108E+02 0.613E+02 0.410E+02 0.141E+02 -.643E+02 -.565E+01 -.328E+01 0.299E+01 -.539E-04 -.165E-04 0.532E-04
0.832E+02 0.125E+01 0.624E+02 -.893E+02 0.151E+00 -.661E+02 0.603E+01 -.139E+01 0.365E+01 0.413E-04 0.383E-05 0.667E-04
0.333E+02 -.777E+02 -.370E+02 -.334E+02 0.844E+02 0.396E+02 0.667E-01 -.673E+01 -.262E+01 0.306E-04 -.745E-04 -.535E-04
0.833E+02 0.414E+01 0.468E+02 -.882E+02 -.503E+01 -.521E+02 0.488E+01 0.895E+00 0.524E+01 0.806E-04 0.875E-05 0.219E-04
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.256E-04 0.574E-05 -.713E-05
-.824E+02 -.491E+01 0.437E+02 0.875E+02 0.542E+01 -.451E+02 -.507E+01 -.516E+00 0.143E+01 -.148E-04 -.606E-05 0.340E-05
-.309E+02 0.101E+03 -.194E+02 0.306E+02 -.109E+03 0.174E+02 0.277E+00 0.783E+01 0.201E+01 -.166E-04 -.424E-04 0.137E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.368E-04 -.501E-05 0.305E-05
0.149E+02 -.948E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.202E+00 -.210E+01 -.495E+01 -.388E-04 -.171E-04 0.287E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 -.264E-04 -.105E-04 0.233E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.141E+01 0.518E+01 0.336E+00 -.736E-05 0.899E-05 0.104E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.196E-04 0.173E-04 -.349E-05
0.585E+02 0.243E+01 -.244E+02 -.616E+02 -.214E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 -.226E-04 0.129E-04 0.192E-04
-.219E+02 0.126E+03 -.137E+02 0.227E+02 -.134E+03 0.136E+02 -.830E+00 0.826E+01 0.966E-01 -.907E-05 0.150E-05 0.229E-04
0.162E+02 0.296E+02 0.111E+03 -.194E+02 -.304E+02 -.119E+03 0.317E+01 0.794E+00 0.765E+01 -.107E-04 0.114E-05 0.777E-05
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 0.110E-04 -.776E-04 -.597E-05
-.688E+02 0.216E+01 0.334E+02 0.708E+02 -.218E+01 -.357E+02 -.196E+01 0.139E-01 0.237E+01 0.244E-04 -.232E-04 -.371E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.265E+02 0.169E+01 -.255E+01 -.264E+00 -.112E-03 0.476E-04 -.594E-05
0.195E+01 0.145E+02 -.518E+02 -.300E+01 -.167E+02 0.537E+02 0.104E+01 0.220E+01 -.195E+01 -.994E-04 -.668E-04 0.374E-04
0.254E+02 -.327E+02 0.128E+01 -.284E+02 0.327E+02 -.104E+01 0.298E+01 0.121E-01 -.238E+00 -.615E-04 0.183E-04 -.298E-04
-.229E+02 -.640E+02 0.712E+00 0.239E+02 0.668E+02 -.182E+00 -.102E+01 -.285E+01 -.537E+00 -.350E-04 0.326E-04 -.438E-04
0.199E+02 0.334E+02 0.659E+02 -.235E+02 -.388E+02 -.692E+02 0.355E+01 0.536E+01 0.327E+01 -.227E-04 0.190E-04 -.200E-04
-.888E+02 -.245E+02 0.533E+02 0.953E+02 0.251E+02 -.559E+02 -.663E+01 -.595E+00 0.262E+01 -.357E-04 0.995E-06 -.133E-04
-.780E+02 0.421E+02 -.377E+02 0.825E+02 -.473E+02 0.397E+02 -.450E+01 0.526E+01 -.199E+01 0.140E-03 -.172E-03 0.422E-04
-.670E+02 -.727E+02 0.139E+02 0.706E+02 0.783E+02 -.168E+02 -.357E+01 -.560E+01 0.282E+01 0.107E-03 0.162E-03 -.103E-03
-----------------------------------------------------------------------------------------------
-.434E+02 0.220E+02 0.929E+02 0.227E-12 -.128E-12 -.366E-12 0.434E+02 -.220E+02 -.929E+02 -.304E-02 -.169E-02 -.310E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58964 11.00467 6.33247 -0.005943 -0.000340 0.002203
10.96686 8.82492 8.52996 -0.004524 -0.004238 -0.000760
13.71698 10.69817 6.17515 -0.010611 0.008913 -0.006344
17.67041 6.64839 4.64572 -0.003006 -0.009741 -0.003126
15.75066 7.49052 6.95013 -0.004907 -0.006996 0.008579
15.36451 4.65425 4.02258 -0.006145 -0.004857 -0.000795
10.01772 10.34449 7.99886 0.000555 -0.008165 -0.003681
12.24477 11.84968 6.26900 0.011690 0.006821 0.001800
6.86024 10.01687 8.33819 0.010633 0.006595 0.002333
5.18982 8.35711 10.18675 0.000616 0.006899 -0.004031
6.73817 7.04305 7.84998 -0.006492 0.002690 -0.004171
17.52768 7.31754 6.40115 0.003491 0.006936 0.001544
17.19077 4.86670 4.37580 0.007989 -0.003357 -0.005028
19.51850 9.71488 6.90622 -0.004083 0.024375 -0.027062
19.24584 11.89127 8.96722 0.089670 0.021192 -0.022768
18.33478 12.41049 6.12626 -0.040827 0.021221 0.076702
10.11550 11.54971 9.12759 0.023951 0.026189 0.001794
8.43061 9.90672 7.87846 -0.007759 -0.000726 -0.000866
12.29500 12.73426 7.69734 0.005420 0.008561 0.003755
12.25456 12.86941 4.95332 0.025964 0.012447 -0.006799
18.38852 6.33745 7.42098 0.006249 0.030806 0.002769
18.20557 8.82029 6.47520 -0.002325 -0.015831 0.003997
17.64548 4.09407 5.79103 -0.003453 0.017115 0.000171
18.08127 4.12488 3.17793 0.003827 0.003035 0.028626
6.27147 8.44288 8.80969 -0.002570 -0.000754 0.002352
6.77441 7.29318 6.14653 0.021153 0.006456 0.002959
3.76448 9.32379 10.08020 0.013528 0.017407 0.017888
19.05168 11.33692 7.30958 0.007379 -0.003254 0.022808
18.66793 12.02396 4.48323 0.104921 -0.012221 -0.095330
20.83250 12.28864 9.51448 -0.140666 -0.051780 0.012875
10.57623 10.19584 5.58220 0.004237 -0.001980 0.000500
9.84019 11.74648 6.00269 -0.004585 -0.001696 -0.000026
10.82887 12.19330 8.93116 -0.017284 -0.016741 0.005543
10.86681 8.00492 7.80237 -0.000580 0.001441 0.003469
10.58695 8.46339 9.49758 0.001983 0.000947 -0.000722
12.03820 9.04438 8.65365 0.003236 -0.001119 0.001349
14.67109 11.24940 6.16484 0.003737 0.008192 -0.000207
13.67401 10.08520 5.26145 -0.000273 0.002169 -0.004412
13.74406 10.01561 7.03677 -0.007022 0.002318 0.007386
13.05104 13.32303 7.85061 -0.010347 -0.003132 -0.001857
13.10593 13.04193 4.52084 -0.030544 -0.002508 0.013608
6.68743 10.93030 9.50837 0.001417 -0.002024 -0.003661
6.09542 10.54851 7.17251 -0.000437 0.001844 -0.003215
4.80384 6.92295 10.30997 -0.000011 -0.000834 0.000775
5.88128 8.84343 11.41512 0.004160 0.005124 0.003087
8.11573 6.60865 8.22321 0.002020 -0.001803 -0.003397
5.74440 5.97430 8.15491 0.001256 0.004005 -0.002364
7.56893 7.77051 5.72662 -0.015333 -0.005328 0.003707
5.92040 7.50445 5.63600 -0.008466 0.008408 -0.008231
3.75917 10.27617 10.43622 0.002113 -0.012042 -0.008307
3.08457 9.20396 9.33409 -0.010446 0.001281 -0.008865
17.08793 7.28386 3.95654 0.000876 0.002100 0.002685
18.73003 6.75130 4.35193 0.005907 -0.000649 -0.002126
18.33965 5.39567 7.15829 0.003444 -0.035904 -0.005821
15.17912 8.14969 6.28044 0.004656 -0.007283 -0.003911
15.71244 7.92216 7.96230 0.000314 -0.009985 -0.008329
15.24582 6.51292 6.98535 0.006097 -0.001479 0.001511
15.08608 3.59157 3.95347 0.003744 -0.000196 0.001411
15.08612 5.13713 3.07225 -0.006969 -0.001634 0.000256
14.75249 5.11149 4.81459 -0.001036 -0.002423 0.002537
17.73219 3.12812 5.75656 0.006445 -0.015906 -0.003180
17.68690 4.04675 2.29656 -0.009601 -0.000948 -0.021766
20.17906 9.14162 8.11525 0.006821 -0.008700 0.011907
20.46935 9.70892 5.75500 -0.004525 -0.005727 0.007434
18.42165 13.13203 9.06425 -0.012349 0.015464 -0.003986
18.75606 10.83160 9.88944 -0.012958 -0.031324 0.018092
16.84142 12.39686 6.24034 0.017659 0.004126 0.000067
18.84512 13.78799 6.39510 -0.000690 -0.011548 -0.006970
18.17566 11.25831 4.03023 -0.031316 -0.014586 -0.012296
19.61659 12.09687 4.11729 -0.063382 -0.001910 0.032185
21.47166 11.54351 9.77901 0.028349 -0.017254 0.005753
21.33873 13.06830 9.10492 0.045959 0.053848 -0.022005
-----------------------------------------------------------------------------------
total drift: -0.003123 0.023090 0.002959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5399351497 eV
energy without entropy= -383.5796708286 energy(sigma->0) = -383.55318038
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.240 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 312.145
User time (sec): 306.931
System time (sec): 5.215
Elapsed time (sec): 312.245
Maximum memory used (kb): 2884284.
Average memory used (kb): N/A
Minor page faults: 260480
Major page faults: 0
Voluntary context switches: 4624