./iterations/neb0_image03_iter20_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 01:43:30
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 0.275- 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)
0.352992350 0.550229460 0.422166040
0.365563560 0.441239590 0.568669290
0.457230560 0.534920810 0.411671970
0.589013710 0.332422530 0.309713470
0.525026230 0.374512310 0.463345890
0.512148150 0.232714030 0.268173270
0.333923380 0.517218530 0.533258830
0.408155800 0.592491910 0.417929690
0.228671840 0.500840640 0.555879130
0.172996530 0.417858560 0.679114310
0.224604790 0.352152370 0.523328570
0.584259040 0.365866080 0.426748960
0.573021730 0.243337010 0.291714760
0.650613940 0.485732950 0.460416120
0.641545870 0.594572230 0.597823880
0.611150380 0.620524070 0.408454260
0.337190020 0.577485360 0.608509820
0.281031370 0.495342180 0.525223710
0.409838610 0.636705390 0.513167820
0.408485470 0.643493430 0.330222960
0.612959820 0.316877750 0.494732840
0.606851350 0.441018460 0.431678600
0.588165370 0.204709960 0.386068480
0.602703010 0.206237600 0.211862480
0.209052870 0.422141790 0.587311590
0.225814240 0.364673420 0.409769060
0.125486730 0.466195390 0.672021090
0.635052120 0.566838450 0.487305630
0.622287210 0.601146650 0.298893130
0.694388500 0.614437570 0.634345630
0.352546040 0.509787360 0.372149550
0.328004730 0.587311560 0.400181570
0.360962380 0.609660400 0.595411070
0.362227420 0.400239880 0.520164010
0.352901480 0.423161000 0.633179450
0.401274890 0.452212110 0.576910890
0.489035770 0.562474280 0.410996460
0.455796890 0.504267890 0.350767040
0.458125110 0.500798060 0.469118560
0.435032910 0.666155470 0.523375780
0.436862650 0.652097290 0.301388990
0.222919010 0.546511960 0.633890430
0.203185410 0.527423840 0.478165910
0.160132850 0.346151320 0.687334480
0.196046490 0.442173890 0.761001010
0.270522950 0.330427900 0.548205140
0.191479910 0.298711880 0.543660270
0.252299630 0.388524620 0.381769360
0.197344040 0.375227620 0.375726890
0.125309470 0.513813740 0.695743770
0.102820160 0.460196540 0.622275700
0.569597770 0.364196690 0.263771030
0.624333570 0.337568130 0.290129520
0.611322850 0.269781340 0.477216650
0.505981440 0.407469280 0.418685760
0.523745920 0.396103490 0.530818300
0.508193830 0.325632680 0.465688960
0.502874300 0.179576390 0.263571660
0.502863340 0.256853840 0.204819180
0.491750630 0.255568620 0.320982730
0.591080890 0.156412700 0.383764360
0.589560790 0.202341620 0.153088750
0.672636880 0.457086190 0.541017480
0.682308050 0.485448540 0.383659980
0.614051230 0.656588630 0.604253420
0.625198180 0.541580720 0.659247020
0.561368140 0.619862640 0.416013990
0.628170820 0.689401720 0.426307500
0.605846620 0.562943510 0.268676390
0.653861170 0.604842410 0.274500040
0.715730830 0.577162410 0.651940900
0.711299950 0.653439730 0.606995040
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)
0.35299235 0.55022946 0.42216604
0.36556356 0.44123959 0.56866929
0.45723056 0.53492081 0.41167197
0.58901371 0.33242253 0.30971347
0.52502623 0.37451231 0.46334589
0.51214815 0.23271403 0.26817327
0.33392338 0.51721853 0.53325883
0.40815580 0.59249191 0.41792969
0.22867184 0.50084064 0.55587913
0.17299653 0.41785856 0.67911431
0.22460479 0.35215237 0.52332857
0.58425904 0.36586608 0.42674896
0.57302173 0.24333701 0.29171476
0.65061394 0.48573295 0.46041612
0.64154587 0.59457223 0.59782388
0.61115038 0.62052407 0.40845426
0.33719002 0.57748536 0.60850982
0.28103137 0.49534218 0.52522371
0.40983861 0.63670539 0.51316782
0.40848547 0.64349343 0.33022296
0.61295982 0.31687775 0.49473284
0.60685135 0.44101846 0.43167860
0.58816537 0.20470996 0.38606848
0.60270301 0.20623760 0.21186248
0.20905287 0.42214179 0.58731159
0.22581424 0.36467342 0.40976906
0.12548673 0.46619539 0.67202109
0.63505212 0.56683845 0.48730563
0.62228721 0.60114665 0.29889313
0.69438850 0.61443757 0.63434563
0.35254604 0.50978736 0.37214955
0.32800473 0.58731156 0.40018157
0.36096238 0.60966040 0.59541107
0.36222742 0.40023988 0.52016401
0.35290148 0.42316100 0.63317945
0.40127489 0.45221211 0.57691089
0.48903577 0.56247428 0.41099646
0.45579689 0.50426789 0.35076704
0.45812511 0.50079806 0.46911856
0.43503291 0.66615547 0.52337578
0.43686265 0.65209729 0.30138899
0.22291901 0.54651196 0.63389043
0.20318541 0.52742384 0.47816591
0.16013285 0.34615132 0.68733448
0.19604649 0.44217389 0.76100101
0.27052295 0.33042790 0.54820514
0.19147991 0.29871188 0.54366027
0.25229963 0.38852462 0.38176936
0.19734404 0.37522762 0.37572689
0.12530947 0.51381374 0.69574377
0.10282016 0.46019654 0.62227570
0.56959777 0.36419669 0.26377103
0.62433357 0.33756813 0.29012952
0.61132285 0.26978134 0.47721665
0.50598144 0.40746928 0.41868576
0.52374592 0.39610349 0.53081830
0.50819383 0.32563268 0.46568896
0.50287430 0.17957639 0.26357166
0.50286334 0.25685384 0.20481918
0.49175063 0.25556862 0.32098273
0.59108089 0.15641270 0.38376436
0.58956079 0.20234162 0.15308875
0.67263688 0.45708619 0.54101748
0.68230805 0.48544854 0.38365998
0.61405123 0.65658863 0.60425342
0.62519818 0.54158072 0.65924702
0.56136814 0.61986264 0.41601399
0.62817082 0.68940172 0.42630750
0.60584662 0.56294351 0.26867639
0.65386117 0.60484241 0.27450004
0.71573083 0.57716241 0.65194090
0.71129995 0.65343973 0.60699504
position of ions in cartesian coordinates (Angst):
10.58977050 11.00458920 6.33249060
10.96690680 8.82479180 8.53003935
13.71691680 10.69841620 6.17507955
17.67041130 6.64845060 4.64570205
15.75078690 7.49024620 6.95018835
15.36444450 4.65428060 4.02259905
10.01770140 10.34437060 7.99888245
12.24467400 11.84983820 6.26894535
6.86015520 10.01681280 8.33818695
5.18989590 8.35717120 10.18671465
6.73814370 7.04304740 7.84992855
17.52777120 7.31732160 6.40123440
17.19065190 4.86674020 4.37572140
19.51841820 9.71465900 6.90624180
19.24637610 11.89144460 8.96735820
18.33451140 12.41048140 6.12681390
10.11570060 11.54970720 9.12764730
8.43094110 9.90684360 7.87835565
12.29515830 12.73410780 7.69751730
12.25456410 12.86986860 4.95334440
18.38879460 6.33755500 7.42099260
18.20554050 8.82036920 6.47517900
17.64496110 4.09419920 5.79102720
18.08109030 4.12475200 3.17793720
6.27158610 8.44283580 8.80967385
6.77442720 7.29346840 6.14653590
3.76460190 9.32390780 10.08031635
19.05156360 11.33676900 7.30958445
18.66861630 12.02293300 4.48339695
20.83165500 12.28875140 9.51518445
10.57638120 10.19574720 5.58224325
9.84014190 11.74623120 6.00272355
10.82887140 12.19320800 8.93116605
10.86682260 8.00479760 7.80246015
10.58704440 8.46322000 9.49769175
12.03824670 9.04424220 8.65366335
14.67107310 11.24948560 6.16494690
13.67390670 10.08535780 5.26150560
13.74375330 10.01596120 7.03677840
13.05098730 13.32310940 7.85063670
13.10587950 13.04194580 4.52083485
6.68757030 10.93023920 9.50835645
6.09556230 10.54847680 7.17248865
4.80398550 6.92302640 10.31001720
5.88139470 8.84347780 11.41501515
8.11568850 6.60855800 8.22307710
5.74439730 5.97423760 8.15490405
7.56898890 7.77049240 5.72654040
5.92032120 7.50455240 5.63590335
3.75928410 10.27627480 10.43615655
3.08460480 9.20393080 9.33413550
17.08793310 7.28393380 3.95656545
18.73000710 6.75136260 4.35194280
18.33968550 5.39562680 7.15824975
15.17944320 8.14938560 6.28028640
15.71237760 7.92206980 7.96227450
15.24581490 6.51265360 6.98533440
15.08622900 3.59152780 3.95357490
15.08590020 5.13707680 3.07228770
14.75251890 5.11137240 4.81474095
17.73242670 3.12825400 5.75646540
17.68682370 4.04683240 2.29633125
20.17910640 9.14172380 8.11526220
20.46924150 9.70897080 5.75489970
18.42153690 13.13177260 9.06380130
18.75594540 10.83161440 9.88870530
16.84104420 12.39725280 6.24020985
18.84512460 13.78803440 6.39461250
18.17539860 11.25887020 4.03014585
19.61583510 12.09684820 4.11750060
21.47192490 11.54324820 9.77911350
21.33899850 13.06879460 9.10492560
--------------------------------------------------------------------------------------------------------
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 4258 (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) : 0.1618559E+04 (-0.4227604E+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 = 14650.85049833
-Hartree energ DENC = -20169.08108360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02748608
eigenvalues EBANDS = -932.72617699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.55877812 eV
energy without entropy = 1618.58626420 energy(sigma->0) = 1618.56794015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320880E+04 (-0.1243653E+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 = 14650.85049833
-Hartree energ DENC = -20169.08108360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05064372
eigenvalues EBANDS = -2253.68452638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.67855854 eV
energy without entropy = 297.62791482 energy(sigma->0) = 297.66167730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6604043E+03 (-0.6572687E+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 = 14650.85049833
-Hartree energ DENC = -20169.08108360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02257919
eigenvalues EBANDS = -2914.06071415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.72569377 eV
energy without entropy = -362.74827296 energy(sigma->0) = -362.73322017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7093357E+02 (-0.7067589E+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 = 14650.85049833
-Hartree energ DENC = -20169.08108360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03016007
eigenvalues EBANDS = -2985.00186051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65925924 eV
energy without entropy = -433.68941931 energy(sigma->0) = -433.66931260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1509533E+01 (-0.1507390E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2962098 magnetization
Broyden mixing:
rms(total) = 0.42671E+01 rms(broyden)= 0.42646E+01
rms(prec ) = 0.44274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20169.08108360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69307427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033310
eigenvalues EBANDS = -2986.51156639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16879210 eV
energy without entropy = -435.19912519 energy(sigma->0) = -435.17890313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606404E+02 (-0.1507506E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3957425 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20595.96789684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04587941
PAW double counting = 10128.29371000 -9982.81513606
entropy T*S EENTRO = 0.04354941
eigenvalues EBANDS = -2533.79706591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10475607 eV
energy without entropy = -389.14830547 energy(sigma->0) = -389.11927254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505520E+01 (-0.1241297E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1022864 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.10689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20735.96605735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24952537
PAW double counting = 15032.39520680 -14887.63322252
entropy T*S EENTRO = 0.04562041
eigenvalues EBANDS = -2397.78251251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59923588 eV
energy without entropy = -385.64485629 energy(sigma->0) = -385.61444268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1435610E+01 (-0.2810206E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1982535 magnetization
Broyden mixing:
rms(total) = 0.43557E+00 rms(broyden)= 0.43547E+00
rms(prec ) = 0.45439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.2354 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20806.51949776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24511552
PAW double counting = 17257.48534528 -17112.93297812
entropy T*S EENTRO = 0.02819695
eigenvalues EBANDS = -2329.56201144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16362563 eV
energy without entropy = -384.19182258 energy(sigma->0) = -384.17302462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5531986E+00 (-0.1025882E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1711136 magnetization
Broyden mixing:
rms(total) = 0.11102E+00 rms(broyden)= 0.11086E+00
rms(prec ) = 0.13070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
2.3027 1.1256 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20885.21986799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33083364
PAW double counting = 18896.05129774 -18751.79232967
entropy T*S EENTRO = 0.01834103
eigenvalues EBANDS = -2254.09090575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61042708 eV
energy without entropy = -383.62876811 energy(sigma->0) = -383.61654075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8178578E-01 (-0.1537508E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1586665 magnetization
Broyden mixing:
rms(total) = 0.76750E-01 rms(broyden)= 0.76662E-01
rms(prec ) = 0.92661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
2.2342 1.3736 1.0264 1.0264 0.7166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20905.48644362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97500004
PAW double counting = 19023.27187521 -18878.98810733
entropy T*S EENTRO = 0.04123135
eigenvalues EBANDS = -2234.43440088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52864130 eV
energy without entropy = -383.56987265 energy(sigma->0) = -383.54238509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2368970E-01 (-0.3263042E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1563868 magnetization
Broyden mixing:
rms(total) = 0.51507E-01 rms(broyden)= 0.51494E-01
rms(prec ) = 0.66854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
2.0471 2.0471 1.1985 1.1985 1.0001 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20918.23279436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20619859
PAW double counting = 19001.70863374 -18857.36636950
entropy T*S EENTRO = 0.04444309
eigenvalues EBANDS = -2221.95726708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50495160 eV
energy without entropy = -383.54939469 energy(sigma->0) = -383.51976596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2150949E-01 (-0.3145813E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1549397 magnetization
Broyden mixing:
rms(total) = 0.32731E-01 rms(broyden)= 0.32684E-01
rms(prec ) = 0.44533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
2.2082 2.2082 1.2070 1.2070 0.9825 0.8300 0.6504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20940.74819960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65226747
PAW double counting = 19000.22378091 -18855.81423775
entropy T*S EENTRO = 0.04484728
eigenvalues EBANDS = -2199.93410435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48344211 eV
energy without entropy = -383.52828939 energy(sigma->0) = -383.49839120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8036808E-03 (-0.8759958E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1519700 magnetization
Broyden mixing:
rms(total) = 0.34102E-01 rms(broyden)= 0.33996E-01
rms(prec ) = 0.43751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
2.6298 2.6298 1.1152 1.1152 0.9094 0.8055 0.8055 0.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20948.97390290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78557191
PAW double counting = 18990.61906678 -18846.19486783
entropy T*S EENTRO = 0.04595427
eigenvalues EBANDS = -2191.85666458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48263843 eV
energy without entropy = -383.52859269 energy(sigma->0) = -383.49795652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2324647E-02 (-0.5322847E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1522686 magnetization
Broyden mixing:
rms(total) = 0.41170E-01 rms(broyden)= 0.40957E-01
rms(prec ) = 0.48590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.8913 2.6242 1.0156 1.0156 1.1034 1.1034 0.9366 0.6796 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20959.04839734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92568082
PAW double counting = 18963.12341395 -18818.66701913
entropy T*S EENTRO = 0.04722046
eigenvalues EBANDS = -2181.95806576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48496307 eV
energy without entropy = -383.53218353 energy(sigma->0) = -383.50070323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3259256E-02 (-0.7601622E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1509464 magnetization
Broyden mixing:
rms(total) = 0.32410E-01 rms(broyden)= 0.32389E-01
rms(prec ) = 0.38562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
3.0642 2.5972 1.2641 1.2641 1.0582 1.0582 0.7772 0.7772 0.6248 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20965.94386379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01380177
PAW double counting = 18954.76838195 -18810.30442092
entropy T*S EENTRO = 0.04774420
eigenvalues EBANDS = -2175.16206947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48822233 eV
energy without entropy = -383.53596653 energy(sigma->0) = -383.50413706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7255981E-02 (-0.1522690E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1489076 magnetization
Broyden mixing:
rms(total) = 0.26862E-01 rms(broyden)= 0.26669E-01
rms(prec ) = 0.31025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
3.4350 2.5243 1.4215 1.4215 0.8547 0.8547 1.0213 1.0213 0.7984 0.3452
0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20971.02369482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06384703
PAW double counting = 18947.66589831 -18803.20139511
entropy T*S EENTRO = 0.04600784
eigenvalues EBANDS = -2170.13834549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49547831 eV
energy without entropy = -383.54148615 energy(sigma->0) = -383.51081426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8745578E-02 (-0.1088838E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1489229 magnetization
Broyden mixing:
rms(total) = 0.23663E-01 rms(broyden)= 0.23593E-01
rms(prec ) = 0.27216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
3.5971 2.4115 1.7150 1.0640 1.0640 1.1766 1.1766 0.9444 0.6583 0.6583
0.4630 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20976.61301146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11071974
PAW double counting = 18940.94314973 -18796.47624702
entropy T*S EENTRO = 0.04643163
eigenvalues EBANDS = -2164.60747045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50422389 eV
energy without entropy = -383.55065552 energy(sigma->0) = -383.51970110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6979304E-02 (-0.1900734E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493488 magnetization
Broyden mixing:
rms(total) = 0.77336E-02 rms(broyden)= 0.76440E-02
rms(prec ) = 0.10263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
4.4206 2.4014 2.1770 1.1198 1.1198 1.1833 0.9983 0.9983 0.8960 0.7239
0.7239 0.4347 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20979.97984750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13459536
PAW double counting = 18943.46843001 -18799.00164439
entropy T*S EENTRO = 0.04737479
eigenvalues EBANDS = -2161.27231540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51120319 eV
energy without entropy = -383.55857798 energy(sigma->0) = -383.52699479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8035087E-02 (-0.1093478E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1494586 magnetization
Broyden mixing:
rms(total) = 0.10114E-01 rms(broyden)= 0.10106E-01
rms(prec ) = 0.11725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
4.7986 2.3761 2.3761 1.2607 1.2607 1.0869 1.0869 0.9660 0.9660 0.8894
0.6845 0.6845 0.4480 0.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20984.18233465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15003447
PAW double counting = 18938.88845081 -18794.41729551
entropy T*S EENTRO = 0.04849776
eigenvalues EBANDS = -2157.09879509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51923828 eV
energy without entropy = -383.56773604 energy(sigma->0) = -383.53540420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4818161E-02 (-0.8135263E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491833 magnetization
Broyden mixing:
rms(total) = 0.62302E-02 rms(broyden)= 0.61975E-02
rms(prec ) = 0.76113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
4.8524 2.4031 2.4031 1.3193 1.3193 1.0851 1.0851 0.9389 0.9088 0.9088
0.6799 0.6799 0.4547 0.3361 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20985.88870450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15624006
PAW double counting = 18939.84250706 -18795.37147920
entropy T*S EENTRO = 0.05013460
eigenvalues EBANDS = -2155.40495839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52405644 eV
energy without entropy = -383.57419104 energy(sigma->0) = -383.54076797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2032319E-02 (-0.3399740E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489163 magnetization
Broyden mixing:
rms(total) = 0.68933E-02 rms(broyden)= 0.68843E-02
rms(prec ) = 0.81047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
4.8348 2.4294 2.4294 1.3032 1.3032 1.0882 1.0882 0.9179 0.8966 0.8966
0.7530 0.7530 0.6871 0.6871 0.4492 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20986.23838334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15429871
PAW double counting = 18941.17751198 -18796.70678955
entropy T*S EENTRO = 0.05074132
eigenvalues EBANDS = -2155.05567180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52608876 eV
energy without entropy = -383.57683008 energy(sigma->0) = -383.54300253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1221569E-02 (-0.2071625E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489912 magnetization
Broyden mixing:
rms(total) = 0.68318E-02 rms(broyden)= 0.68246E-02
rms(prec ) = 0.82513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
4.9035 2.4545 2.4545 0.8343 1.4210 1.4210 1.0796 1.0796 0.9504 0.8161
0.8161 0.7769 0.7769 0.7044 0.7044 0.4511 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20986.46018677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15234786
PAW double counting = 18941.71314575 -18797.24243300
entropy T*S EENTRO = 0.05149463
eigenvalues EBANDS = -2154.83388273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52731033 eV
energy without entropy = -383.57880496 energy(sigma->0) = -383.54447521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.3476283E-03 (-0.8771106E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490224 magnetization
Broyden mixing:
rms(total) = 0.67702E-02 rms(broyden)= 0.67695E-02
rms(prec ) = 0.80132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
5.1595 2.4892 2.4974 2.4974 1.2780 1.2780 0.9246 0.9246 0.9522 1.0058
1.0058 0.9480 0.9480 0.6965 0.6965 0.3317 0.4571 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20986.44417258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15367369
PAW double counting = 18941.73375193 -18797.26323970
entropy T*S EENTRO = 0.05090569
eigenvalues EBANDS = -2154.85008566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52696270 eV
energy without entropy = -383.57786839 energy(sigma->0) = -383.54393126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.9462914E-03 (-0.4132549E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490865 magnetization
Broyden mixing:
rms(total) = 0.60152E-02 rms(broyden)= 0.60049E-02
rms(prec ) = 0.71335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
5.6533 3.2221 2.6275 2.4428 1.4170 1.4170 1.0660 1.0660 1.1474 1.0293
1.0293 0.8966 0.8966 0.7103 0.7103 0.6980 0.5823 0.4533 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20986.48052360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15692308
PAW double counting = 18941.08762158 -18796.61712324
entropy T*S EENTRO = 0.04934778
eigenvalues EBANDS = -2154.81446594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52601641 eV
energy without entropy = -383.57536419 energy(sigma->0) = -383.54246567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3208050E-02 (-0.5800586E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492202 magnetization
Broyden mixing:
rms(total) = 0.51143E-02 rms(broyden)= 0.51003E-02
rms(prec ) = 0.58897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
6.4623 4.0509 3.0985 2.4254 1.7279 1.0943 1.0943 1.4070 1.0226 1.0226
1.0769 1.0769 1.0213 0.7051 0.7051 0.7208 0.7208 0.3317 0.4531 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20987.20769572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15472207
PAW double counting = 18941.75391992 -18797.28267577
entropy T*S EENTRO = 0.04798030
eigenvalues EBANDS = -2154.08767920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52922446 eV
energy without entropy = -383.57720476 energy(sigma->0) = -383.54521789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4882555E-02 (-0.4737349E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490691 magnetization
Broyden mixing:
rms(total) = 0.40312E-02 rms(broyden)= 0.39780E-02
rms(prec ) = 0.44611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
6.7689 4.0367 3.2044 2.3476 1.6437 1.6437 1.2100 1.2100 1.0091 1.0091
1.1259 1.0301 1.0301 0.7087 0.7087 0.8134 0.8134 0.3317 0.4529 0.6200
0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20987.96183047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15075829
PAW double counting = 18945.17809641 -18800.70723248
entropy T*S EENTRO = 0.04593425
eigenvalues EBANDS = -2153.33203694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53410701 eV
energy without entropy = -383.58004126 energy(sigma->0) = -383.54941843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2154396E-02 (-0.3606432E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490190 magnetization
Broyden mixing:
rms(total) = 0.19725E-02 rms(broyden)= 0.19668E-02
rms(prec ) = 0.22474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
7.0525 4.1442 3.3591 2.1988 2.1988 1.2926 1.2926 1.3125 1.3125 1.0223
1.0223 1.0221 1.0221 0.9488 0.9488 0.7146 0.7146 0.3317 0.4529 0.6855
0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.15820439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14625409
PAW double counting = 18944.43219295 -18799.96064226
entropy T*S EENTRO = 0.04573130
eigenvalues EBANDS = -2153.13379703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53626141 eV
energy without entropy = -383.58199271 energy(sigma->0) = -383.55150518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1764872E-02 (-0.1161050E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490348 magnetization
Broyden mixing:
rms(total) = 0.13812E-02 rms(broyden)= 0.13723E-02
rms(prec ) = 0.15951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
7.8174 4.0886 4.1496 2.6287 2.6287 1.6379 1.2318 1.2318 1.3429 1.3429
1.0484 1.0484 0.9644 0.9644 0.8586 0.8586 0.7126 0.7126 0.3317 0.7160
0.4529 0.5988 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.22091178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14252241
PAW double counting = 18943.79058081 -18799.31861509
entropy T*S EENTRO = 0.04483046
eigenvalues EBANDS = -2153.06863701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53802628 eV
energy without entropy = -383.58285674 energy(sigma->0) = -383.55296977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1603355E-02 (-0.1216363E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490176 magnetization
Broyden mixing:
rms(total) = 0.93527E-03 rms(broyden)= 0.93391E-03
rms(prec ) = 0.10176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
8.1362 4.0735 4.5730 2.5399 2.5399 1.7620 1.2245 1.2245 1.2197 1.2197
1.0367 1.0367 0.9612 0.9612 1.0240 1.0240 0.7118 0.7118 0.8435 0.3317
0.4529 0.6207 0.6207 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.35771743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13947029
PAW double counting = 18943.21606167 -18798.74380804
entropy T*S EENTRO = 0.04507299
eigenvalues EBANDS = -2152.93091306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53962964 eV
energy without entropy = -383.58470263 energy(sigma->0) = -383.55465397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2152314E-03 (-0.1305390E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490299 magnetization
Broyden mixing:
rms(total) = 0.80053E-03 rms(broyden)= 0.79978E-03
rms(prec ) = 0.87638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
8.1541 4.0704 4.5711 2.5406 2.5406 1.5612 1.5612 1.2350 1.2350 1.1534
1.1534 1.1003 1.1003 0.9665 0.9665 0.7094 0.7094 0.8621 0.8255 0.3317
0.6442 0.6442 0.4529 0.6104 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.38591013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13931989
PAW double counting = 18943.63067019 -18799.15855961
entropy T*S EENTRO = 0.04516847
eigenvalues EBANDS = -2152.90273760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53984487 eV
energy without entropy = -383.58501334 energy(sigma->0) = -383.55490102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1351903E-03 (-0.4057503E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490430 magnetization
Broyden mixing:
rms(total) = 0.48367E-03 rms(broyden)= 0.48314E-03
rms(prec ) = 0.54575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
8.4385 4.9527 4.0701 2.6089 2.6089 1.9263 1.9263 1.2360 1.2360 1.3786
1.3786 1.0053 1.0053 1.0193 1.0193 1.0303 0.7117 0.7117 0.8516 0.8516
0.8233 0.3317 0.4529 0.6700 0.6048 0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.38881926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13907325
PAW double counting = 18943.67809446 -18799.20600847
entropy T*S EENTRO = 0.04521950
eigenvalues EBANDS = -2152.89974347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53998006 eV
energy without entropy = -383.58519956 energy(sigma->0) = -383.55505322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2682923E-03 (-0.1021608E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490339 magnetization
Broyden mixing:
rms(total) = 0.39513E-03 rms(broyden)= 0.39383E-03
rms(prec ) = 0.43968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
8.5841 5.2129 4.0704 2.6716 2.5065 2.2178 2.2178 1.2387 1.2387 1.2847
1.2847 1.0000 1.0000 1.1793 1.0526 1.0526 0.7116 0.7116 0.9580 0.7994
0.7994 0.8057 0.3317 0.4529 0.6610 0.6085 0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.40103222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13899956
PAW double counting = 18943.72441293 -18799.25241331
entropy T*S EENTRO = 0.04516892
eigenvalues EBANDS = -2152.88758816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54024835 eV
energy without entropy = -383.58541727 energy(sigma->0) = -383.55530466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6742674E-04 (-0.3124177E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490260 magnetization
Broyden mixing:
rms(total) = 0.26925E-03 rms(broyden)= 0.26904E-03
rms(prec ) = 0.29724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7007
8.6556 5.3645 4.0717 2.8035 2.6959 2.2961 2.2961 1.5458 1.5458 1.2524
1.2524 1.0227 1.0227 1.1753 1.1753 1.0531 0.9329 0.9329 0.7118 0.7118
0.8494 0.8494 0.3317 0.4529 0.7336 0.6707 0.6062 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.40565243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13915992
PAW double counting = 18943.74247609 -18799.27048270
entropy T*S EENTRO = 0.04514205
eigenvalues EBANDS = -2152.88316263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54031578 eV
energy without entropy = -383.58545782 energy(sigma->0) = -383.55536313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6354659E-04 (-0.2982826E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490275 magnetization
Broyden mixing:
rms(total) = 0.28207E-03 rms(broyden)= 0.28098E-03
rms(prec ) = 0.29496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
8.8695 5.8408 4.0706 3.4751 2.5225 1.9700 1.9700 1.7829 1.7829 1.2410
1.2410 1.3201 1.3201 1.0121 1.0121 1.0279 1.0279 0.7116 0.7116 0.8952
0.8952 0.8714 0.7910 0.7910 0.3317 0.4529 0.6486 0.6076 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.39571227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13907523
PAW double counting = 18943.46502779 -18798.99295313
entropy T*S EENTRO = 0.04504253
eigenvalues EBANDS = -2152.89306340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54037932 eV
energy without entropy = -383.58542185 energy(sigma->0) = -383.55539350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1859693E-04 (-0.1635613E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490345 magnetization
Broyden mixing:
rms(total) = 0.24237E-03 rms(broyden)= 0.24214E-03
rms(prec ) = 0.25369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
8.8656 5.8678 4.0702 3.5842 2.5162 1.9959 1.9959 1.6899 1.6899 1.2475
1.2475 1.3511 1.3511 1.0182 1.0182 1.0541 1.0541 0.9352 0.7115 0.7115
0.8476 0.8476 0.7988 0.7988 0.3317 0.4529 0.6755 0.6755 0.6053 0.6053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.39998855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13897983
PAW double counting = 18943.39266572 -18798.92056741
entropy T*S EENTRO = 0.04511393
eigenvalues EBANDS = -2152.88880537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54039792 eV
energy without entropy = -383.58551185 energy(sigma->0) = -383.55543590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5406484E-05 (-0.5016250E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1490345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.85049833
-Hartree energ DENC = -20988.40313641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13899476
PAW double counting = 18943.43137426 -18798.95928454
entropy T*S EENTRO = 0.04513995
eigenvalues EBANDS = -2152.88569528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54040333 eV
energy without entropy = -383.58554327 energy(sigma->0) = -383.55544998
--------------------------------------------------------------------------------------------------------
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 -57.6026 2 -57.5282 3 -57.9001 4 -57.6937 5 -57.6167
6 -58.0258 7 -93.1739 8 -93.4652 9 -93.3024 10 -93.0216
11 -92.9770 12 -93.2343 13 -93.5933 14 -93.2632 15 -93.0276
16 -93.1031 17 -79.4782 18 -79.9232 19 -80.4003 20 -80.1537
21 -79.5582 22 -79.9023 23 -80.5087 24 -80.2889 25 -72.1938
26 -72.3749 27 -72.5154 28 -72.1135 29 -72.5177 30 -72.4423
31 -41.7086 32 -41.6274 33 -43.5280 34 -41.3388 35 -41.2863
36 -41.3699 37 -41.6950 38 -41.7315 39 -41.6741 40 -44.7483
41 -44.5710 42 -40.0588 43 -39.9600 44 -40.0252 45 -40.0167
46 -39.9303 47 -40.0097 48 -43.0815 49 -43.1021 50 -43.2059
51 -43.2265 52 -41.8191 53 -41.7242 54 -43.6392 55 -41.4504
56 -41.3910 57 -41.4618 58 -41.8111 59 -41.8639 60 -41.7966
61 -44.8228 62 -44.7275 63 -40.0536 64 -39.9784 65 -40.0969
66 -40.0681 67 -40.0755 68 -40.0872 69 -43.2533 70 -43.2175
71 -43.1514 72 -43.1696
E-fermi : -5.3650 XC(G=0): -1.0415 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -24.9107 2.00000
3 -24.5076 2.00000
4 -24.4053 2.00000
5 -24.2502 2.00000
6 -24.2127 2.00000
7 -23.7238 2.00000
8 -23.6860 2.00000
9 -20.7465 2.00000
10 -20.7003 2.00000
11 -20.5637 2.00000
12 -20.5146 2.00000
13 -19.7634 2.00000
14 -19.7529 2.00000
15 -17.3224 2.00000
16 -17.2163 2.00000
17 -16.8310 2.00000
18 -16.7300 2.00000
19 -16.4278 2.00000
20 -16.3464 2.00000
21 -13.7403 2.00000
22 -13.7305 2.00000
23 -13.4517 2.00000
24 -13.3306 2.00000
25 -12.9897 2.00000
26 -12.9791 2.00000
27 -12.5430 2.00000
28 -12.4072 2.00000
29 -12.4011 2.00000
30 -12.3430 2.00000
31 -11.8091 2.00000
32 -11.7669 2.00000
33 -11.6300 2.00000
34 -11.6246 2.00000
35 -11.5617 2.00000
36 -11.4981 2.00000
37 -10.6988 2.00000
38 -10.6463 2.00000
39 -10.3077 2.00000
40 -10.2240 2.00000
41 -10.0330 2.00000
42 -9.9794 2.00000
43 -9.8776 2.00000
44 -9.8240 2.00000
45 -9.7928 2.00000
46 -9.7806 2.00000
47 -9.7010 2.00000
48 -9.6248 2.00000
49 -9.5308 2.00000
50 -9.4876 2.00000
51 -9.3782 2.00000
52 -9.3368 2.00000
53 -9.2671 2.00000
54 -9.1848 2.00000
55 -9.1568 2.00000
56 -9.1084 2.00000
57 -8.8371 2.00000
58 -8.8192 2.00000
59 -8.7445 2.00000
60 -8.6898 2.00000
61 -8.6273 2.00000
62 -8.4969 2.00000
63 -8.2930 2.00000
64 -8.2707 2.00000
65 -8.2056 2.00000
66 -8.1516 2.00000
67 -8.0227 2.00000
68 -8.0130 2.00000
69 -7.8537 2.00000
70 -7.7831 2.00000
71 -7.7103 2.00000
72 -7.5760 2.00000
73 -7.4756 2.00000
74 -7.3958 2.00000
75 -7.3174 2.00000
76 -7.2674 2.00000
77 -7.2118 2.00000
78 -7.1141 2.00000
79 -7.0760 2.00000
80 -7.0270 2.00000
81 -6.8779 2.00000
82 -6.8321 2.00000
83 -6.7284 2.00000
84 -6.6560 2.00000
85 -6.2749 2.00000
86 -6.2341 2.00000
87 -6.0370 2.00002
88 -6.0307 2.00003
89 -5.7307 2.02673
90 -5.5886 2.06687
91 -5.5396 2.01282
92 -5.4979 1.89353
93 -0.9278 -0.00000
94 -0.7233 -0.00000
95 -0.5205 -0.00000
96 -0.4764 -0.00000
97 -0.2967 -0.00000
98 -0.2738 -0.00000
99 -0.1090 -0.00000
100 -0.0466 -0.00000
101 0.0463 0.00000
102 0.2002 0.00000
103 0.2227 0.00000
104 0.2467 0.00000
105 0.2964 0.00000
106 0.3530 0.00000
107 0.4063 0.00000
108 0.4266 0.00000
109 0.4778 0.00000
110 0.4864 0.00000
111 0.5249 0.00000
112 0.5788 0.00000
113 0.6027 0.00000
114 0.6692 0.00000
115 0.7072 0.00000
116 0.7133 0.00000
117 0.7401 0.00000
118 0.7763 0.00000
119 0.8135 0.00000
120 0.8319 0.00000
121 0.8513 0.00000
122 0.8819 0.00000
123 0.9168 0.00000
124 0.9224 0.00000
125 0.9965 0.00000
126 1.0194 0.00000
127 1.0582 0.00000
128 1.0642 0.00000
129 1.0830 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 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -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 3041.69867 5493.15077 6115.98862 998.28069 1052.22221 -875.06605
Hartree 5121.82359 7518.61863 8347.96378 769.29236 888.56646 -834.49531
E(xc) -724.05715 -723.59489 -724.07748 0.70993 0.40392 0.00773
Local -10144.29364-14974.30998-16468.30746 -1725.11315 -1927.61198 1722.06403
n-local -63.47247 -63.62352 -66.44396 0.27431 0.53742 1.14549
augment 10.07835 9.31912 11.91188 -2.12450 -0.60337 -0.49678
Kinetic 2734.20038 2716.73369 2758.74840 -41.32543 -13.47501 -12.97532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2595228 -10.9434306 -11.4534698 -0.0057775 0.0396508 0.1837749
in kB -2.0044169 -1.9481463 -2.0389433 -0.0010285 0.0070586 0.0327156
external PRESSURE = -1.9971688 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 -.159E+02 0.116E+03 -.855E+02 0.158E+02 -.113E+03 -.137E+01 0.177E+00 -.337E+01 0.989E-05 -.282E-04 0.226E-04
-.275E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.764E+02 0.173E+01 -.246E+01 0.782E+00 0.445E-05 -.911E-05 0.234E-03
-.492E+02 0.115E+02 0.428E+02 0.469E+02 -.974E+01 -.424E+02 0.224E+01 -.180E+01 -.394E+00 -.766E-04 -.627E-05 -.343E-04
-.629E+02 -.883E+01 0.122E+03 0.618E+02 0.733E+01 -.119E+03 0.113E+01 0.149E+01 -.327E+01 -.109E-03 0.203E-04 -.774E-05
0.882E+02 0.403E+02 -.646E+02 -.852E+02 -.404E+02 0.638E+02 -.304E+01 0.120E+00 0.846E+00 -.214E-03 -.490E-04 0.157E-03
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.708E+02 -.294E+01 -.223E+00 -.837E+00 -.405E-04 0.868E-04 0.588E-04
0.972E+01 0.212E+02 -.203E+01 -.613E+01 -.214E+02 0.199E+01 -.356E+01 0.165E+00 0.406E-01 -.115E-04 -.949E-04 0.103E-03
0.284E+01 -.246E+02 0.583E+02 -.228E+01 0.212E+02 -.591E+02 -.538E+00 0.337E+01 0.835E+00 0.552E-04 -.104E-03 -.505E-04
0.173E+03 -.127E+03 -.125E+02 -.176E+03 0.129E+03 0.131E+02 0.236E+01 -.204E+01 -.593E+00 -.324E-03 -.230E-03 0.331E-03
0.910E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.136E+03 0.379E+00 0.880E+00 -.225E+01 -.215E-03 0.398E-03 -.227E-03
0.618E+02 0.183E+03 -.161E+02 -.613E+02 -.186E+03 0.154E+02 -.564E+00 0.234E+01 0.675E+00 -.148E-03 0.292E-03 0.752E-03
0.369E+01 0.358E+02 0.679E+01 -.596E+01 -.382E+02 -.704E+01 0.228E+01 0.237E+01 0.249E+00 -.165E-03 -.514E-04 0.787E-04
0.142E+02 0.503E+02 0.765E+02 -.167E+02 -.483E+02 -.774E+02 0.251E+01 -.198E+01 0.912E+00 -.569E-04 -.515E-05 0.190E-04
-.229E+03 0.134E+02 -.190E+02 0.232E+03 -.134E+02 0.198E+02 -.333E+01 0.298E-01 -.860E+00 -.206E-04 -.133E-05 0.106E-03
-.143E+02 -.736E+02 -.133E+03 0.132E+02 0.741E+02 0.135E+03 0.996E+00 -.453E+00 -.233E+01 -.824E-03 -.249E-03 -.331E-03
-.954E+01 -.175E+03 0.176E+02 0.879E+01 0.176E+03 -.187E+02 0.740E+00 -.151E+01 0.100E+01 -.808E-04 -.587E-04 -.316E-04
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.151E+01 -.286E+02 0.242E-04 -.220E-03 0.195E-03
0.143E+03 -.404E+01 0.483E+02 -.142E+03 -.583E+01 -.593E+02 -.101E+01 0.986E+01 0.110E+02 -.279E-03 -.239E-04 0.388E-03
-.148E+02 -.250E+03 -.160E+03 -.143E+02 0.242E+03 0.178E+03 0.291E+02 0.797E+01 -.172E+02 0.113E-03 -.120E-03 0.366E-04
0.765E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.355E+02 -.119E+02 0.704E+01 0.193E-04 -.298E-03 0.367E-04
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.180E+02 -.173E+02 -.290E+02 -.177E-03 -.242E-03 0.246E-03
-.877E+02 -.565E+02 0.222E+02 0.753E+02 0.675E+02 -.286E+02 0.124E+02 -.111E+02 0.638E+01 -.199E-03 -.213E-03 0.783E-04
-.925E+02 0.252E+03 -.141E+03 0.970E+02 -.227E+03 0.166E+03 -.443E+01 -.246E+02 -.251E+02 -.115E-03 -.115E-03 0.292E-03
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.105E+02 -.143E+02 -.107E-03 0.634E-04 0.959E-04
0.128E+03 0.631E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.298E+00 0.155E+01 -.642E+00 -.361E-03 0.237E-03 0.427E-03
0.102E+03 0.131E+03 0.161E+03 -.996E+02 -.146E+03 -.159E+03 -.234E+01 0.151E+02 -.268E+01 -.191E-03 0.327E-03 0.320E-03
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.795E+02 -.315E+00 0.960E+01 -.933E+01 0.138E-03 -.540E-04 -.696E-04
-.108E+03 -.945E+02 -.412E+02 0.109E+03 0.953E+02 0.412E+02 -.570E+00 -.819E+00 0.870E-01 -.751E-05 -.189E-05 0.123E-03
-.819E+02 -.126E+03 0.177E+03 0.742E+02 0.139E+03 -.177E+03 0.774E+01 -.133E+02 -.331E+00 -.137E-03 -.195E-04 -.304E-03
-.172E+03 -.920E+02 -.125E+03 0.162E+03 0.958E+02 0.136E+03 0.102E+02 -.387E+01 -.109E+02 -.530E-04 -.174E-03 -.330E-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 0.971E-05 -.876E-05 -.238E-04
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.161E+01 -.181E-05 -.166E-04 0.222E-05
-.394E+02 -.849E+02 -.285E+02 0.452E+02 0.903E+02 0.271E+02 -.579E+01 -.539E+01 0.144E+01 0.614E-04 0.238E-04 0.197E-04
0.209E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.350E+01 0.555E-05 0.269E-05 0.447E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.184E+01 0.179E+01 -.474E+01 -.738E-05 -.105E-04 0.100E-03
-.536E+02 0.151E+02 -.303E+02 0.588E+02 -.141E+02 0.310E+02 -.522E+01 -.102E+01 -.650E+00 0.201E-04 -.433E-05 0.700E-04
-.518E+02 -.340E+02 0.766E+01 0.565E+02 0.367E+02 -.769E+01 -.469E+01 -.262E+01 0.302E-01 -.704E-04 -.200E-04 -.612E-05
-.286E+00 0.333E+02 0.646E+02 0.108E+00 -.363E+02 -.691E+02 0.178E+00 0.300E+01 0.443E+01 -.182E-04 0.152E-04 -.168E-04
-.983E+01 0.346E+02 -.418E+02 0.100E+02 -.380E+02 0.460E+02 -.183E+00 0.337E+01 -.423E+01 -.185E-04 0.209E-04 0.163E-05
-.733E+02 -.913E+02 -.357E+02 0.797E+02 0.964E+02 0.372E+02 -.635E+01 -.510E+01 -.150E+01 0.427E-04 0.385E-05 0.253E-04
-.733E+02 -.475E+02 0.711E+02 0.804E+02 0.491E+02 -.750E+02 -.713E+01 -.161E+01 0.387E+01 -.102E-04 -.666E-04 0.127E-04
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.310E+00 -.192E+01 -.241E+01 -.478E-04 -.762E-04 0.249E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.486E-04 -.302E-04 0.748E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.288E+00 0.357E-04 0.156E-03 -.338E-04
0.209E+01 -.337E+01 -.554E+02 -.639E+00 0.436E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 -.143E-04 0.125E-04 -.788E-04
-.185E+02 0.493E+02 -.138E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.910E+00 -.779E+00 -.178E-04 0.377E-04 0.113E-03
0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 -.522E-05 0.781E-04 0.819E-04
-.354E+02 -.108E+02 0.613E+02 0.410E+02 0.141E+02 -.643E+02 -.566E+01 -.328E+01 0.300E+01 0.166E-03 0.148E-03 -.691E-04
0.832E+02 0.126E+01 0.624E+02 -.892E+02 0.136E+00 -.661E+02 0.603E+01 -.139E+01 0.365E+01 -.225E-03 0.952E-04 -.678E-04
0.333E+02 -.777E+02 -.370E+02 -.334E+02 0.844E+02 0.396E+02 0.669E-01 -.673E+01 -.262E+01 0.279E-04 -.298E-03 -.139E-03
0.833E+02 0.415E+01 0.468E+02 -.882E+02 -.504E+01 -.521E+02 0.487E+01 0.895E+00 0.524E+01 0.221E-03 0.500E-04 0.191E-03
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.610E-04 0.442E-04 -.500E-04
-.824E+02 -.490E+01 0.437E+02 0.875E+02 0.542E+01 -.451E+02 -.507E+01 -.516E+00 0.143E+01 -.253E-06 0.513E-05 -.107E-04
-.309E+02 0.101E+03 -.194E+02 0.306E+02 -.109E+03 0.174E+02 0.278E+00 0.782E+01 0.201E+01 -.228E-04 -.953E-04 0.397E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.640E-04 0.193E-04 -.591E-05
0.149E+02 -.949E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.203E+00 -.210E+01 -.495E+01 -.560E-04 -.155E-05 0.945E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 -.443E-04 -.238E-04 0.559E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.141E+01 0.518E+01 0.335E+00 0.254E-05 0.189E-04 0.195E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.185E-04 0.495E-04 -.225E-04
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.220E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 -.185E-04 0.302E-04 0.288E-04
-.220E+02 0.126E+03 -.137E+02 0.228E+02 -.134E+03 0.136E+02 -.836E+00 0.826E+01 0.974E-01 -.125E-04 -.393E-04 0.599E-04
0.162E+02 0.296E+02 0.111E+03 -.193E+02 -.304E+02 -.119E+03 0.317E+01 0.791E+00 0.765E+01 -.125E-04 0.185E-04 0.180E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 0.127E-04 -.486E-04 0.262E-04
-.689E+02 0.216E+01 0.334E+02 0.708E+02 -.218E+01 -.357E+02 -.196E+01 0.108E-01 0.237E+01 0.352E-04 -.276E-04 0.325E-06
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.265E+02 0.169E+01 -.255E+01 -.260E+00 -.970E-04 0.612E-05 -.486E-06
0.197E+01 0.145E+02 -.518E+02 -.302E+01 -.168E+02 0.537E+02 0.104E+01 0.221E+01 -.194E+01 -.994E-04 -.539E-04 0.227E-04
0.254E+02 -.327E+02 0.130E+01 -.284E+02 0.327E+02 -.106E+01 0.298E+01 0.106E-01 -.232E+00 -.103E-03 0.569E-05 0.165E-04
-.229E+02 -.640E+02 0.739E+00 0.239E+02 0.668E+02 -.204E+00 -.102E+01 -.285E+01 -.529E+00 -.136E-04 0.327E-04 0.146E-04
0.201E+02 0.334E+02 0.659E+02 -.237E+02 -.388E+02 -.692E+02 0.356E+01 0.536E+01 0.327E+01 0.223E-04 0.115E-03 0.134E-04
-.888E+02 -.246E+02 0.534E+02 0.955E+02 0.252E+02 -.560E+02 -.665E+01 -.605E+00 0.264E+01 -.173E-03 -.101E-04 0.262E-04
-.780E+02 0.420E+02 -.377E+02 0.825E+02 -.472E+02 0.396E+02 -.450E+01 0.525E+01 -.198E+01 0.352E-03 -.462E-03 0.113E-03
-.669E+02 -.726E+02 0.139E+02 0.705E+02 0.782E+02 -.167E+02 -.357E+01 -.558E+01 0.281E+01 0.270E-03 0.418E-03 -.271E-03
-----------------------------------------------------------------------------------------------
-.434E+02 0.221E+02 0.925E+02 0.000E+00 -.227E-12 -.156E-12 0.434E+02 -.221E+02 -.926E+02 -.355E-02 -.832E-03 0.323E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58977 11.00459 6.33249 -0.011438 -0.001740 0.004423
10.96691 8.82479 8.53004 -0.007093 -0.004591 -0.000003
13.71692 10.69842 6.17508 -0.014167 0.008799 -0.004811
17.67041 6.64845 4.64570 -0.005003 -0.014718 -0.003293
15.75079 7.49025 6.95019 -0.008040 -0.008709 0.009040
15.36444 4.65428 4.02260 -0.007434 -0.006500 -0.001281
10.01770 10.34437 7.99888 0.023779 0.001095 -0.002743
12.24467 11.84984 6.26895 0.023266 0.010270 -0.000613
6.86016 10.01681 8.33819 0.034298 0.018399 -0.005640
5.18990 8.35717 10.18671 0.001151 0.001842 0.004385
6.73814 7.04305 7.84993 -0.001480 -0.006702 -0.002952
17.52777 7.31732 6.40123 0.008178 0.025027 -0.002703
17.19065 4.86674 4.37572 0.008474 0.002703 -0.006208
19.51842 9.71466 6.90624 -0.003398 0.043993 -0.042832
19.24638 11.89144 8.96736 -0.010351 -0.015839 -0.078591
18.33451 12.41048 6.12681 -0.009776 0.009722 -0.041754
10.11570 11.54971 9.12765 0.013826 0.016161 0.001599
8.43094 9.90684 7.87836 -0.042396 -0.007040 0.004120
12.29516 12.73411 7.69752 0.000109 0.007229 0.003256
12.25456 12.86987 4.95334 0.017151 0.008262 0.000047
18.38879 6.33756 7.42099 0.007329 0.017990 0.003419
18.20554 8.82037 6.47518 -0.011159 -0.031897 0.007061
17.64496 4.09420 5.79103 -0.001485 0.010816 0.002444
18.08109 4.12475 3.17794 0.001459 0.000721 0.020568
6.27159 8.44284 8.80967 -0.005217 -0.001686 0.002719
6.77443 7.29347 6.14654 0.012428 0.008425 0.002291
3.76460 9.32391 10.08032 0.009770 0.013939 0.009069
19.05156 11.33677 7.30958 0.031742 0.000531 0.091973
18.66862 12.02293 4.48340 0.038382 0.027399 -0.020342
20.83166 12.28875 9.51518 -0.033882 -0.028128 0.007542
10.57638 10.19575 5.58224 0.004962 -0.001966 0.000220
9.84014 11.74623 6.00272 -0.004610 -0.001468 -0.000198
10.82887 12.19321 8.93117 -0.009541 -0.010513 0.003212
10.86682 8.00480 7.80246 -0.000096 0.001121 0.003215
10.58704 8.46322 9.49769 0.002483 0.001096 -0.000834
12.03825 9.04424 8.65366 0.002638 -0.000921 0.001139
14.67107 11.24949 6.16495 0.004476 0.008910 -0.000950
13.67391 10.08536 5.26151 0.000579 0.001536 -0.005684
13.74375 10.01596 7.03678 -0.006648 0.001529 0.007852
13.05099 13.32311 7.85064 -0.008294 -0.002402 -0.002104
13.10588 13.04195 4.52083 -0.024236 -0.001615 0.010937
6.68757 10.93024 9.50836 -0.000035 -0.003353 -0.002678
6.09556 10.54848 7.17249 -0.002564 0.000578 -0.003029
4.80399 6.92303 10.31002 -0.001050 -0.000086 0.000180
5.88139 8.84348 11.41502 0.005370 0.005364 0.001743
8.11569 6.60856 8.22308 0.000811 -0.000216 -0.002383
5.74440 5.97424 8.15490 0.001150 0.005654 -0.003511
7.56899 7.77049 5.72654 -0.012351 -0.004373 0.001703
5.92032 7.50455 5.63590 -0.005153 0.007653 -0.007155
3.75928 10.27627 10.43616 0.001725 -0.007827 -0.006289
3.08460 9.20393 9.33414 -0.008354 0.002141 -0.005433
17.08793 7.28393 3.95657 0.001125 0.003156 0.003237
18.73001 6.75136 4.35194 0.006375 -0.000146 -0.002196
18.33969 5.39563 7.15825 0.004062 -0.028873 -0.003348
15.17944 8.14939 6.28029 0.004820 -0.007091 -0.003850
15.71238 7.92207 7.96227 0.000604 -0.010386 -0.008425
15.24581 6.51265 6.98533 0.006604 -0.000596 0.001990
15.08623 3.59153 3.95357 0.003335 -0.000078 0.001247
15.08590 5.13708 3.07229 -0.007178 -0.001364 0.000232
14.75252 5.11137 4.81474 -0.001347 -0.001922 0.002662
17.73243 3.12825 5.75647 0.005838 -0.012427 -0.003076
17.68682 4.04683 2.29633 -0.006449 -0.000011 -0.014030
20.17911 9.14172 8.11526 0.008333 -0.010908 0.016336
20.46924 9.70897 5.75490 -0.003687 -0.008442 0.011832
18.42154 13.13177 9.06380 -0.005355 0.018432 0.003458
18.75595 10.83161 9.88871 -0.007046 -0.028584 0.028788
16.84104 12.39725 6.24021 0.015243 0.002468 0.008932
18.84512 13.78803 6.39461 -0.001435 -0.011063 0.005526
18.17540 11.25887 4.03015 -0.034791 -0.032845 -0.015772
19.61584 12.09685 4.11750 -0.021025 -0.002470 0.018053
21.47192 11.54325 9.77911 0.008708 0.003296 0.002024
21.33900 13.06879 9.10493 0.022982 0.023238 -0.003765
-----------------------------------------------------------------------------------
total drift: -0.000400 0.023487 -0.000907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5404033278 eV
energy without entropy= -383.5855432745 energy(sigma->0) = -383.55544998
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.667 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 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 0.982 0.237 1.897
16 0.679 0.979 0.240 1.897
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 4.199
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 0.962 2.238 0.014 3.214
30 0.964 2.235 0.014 3.213
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 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): 324.048
User time (sec): 319.021
System time (sec): 5.027
Elapsed time (sec): 324.217
Maximum memory used (kb): 2900232.
Average memory used (kb): N/A
Minor page faults: 269605
Major page faults: 0
Voluntary context switches: 4629