iterations/neb0_image07_iter13_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 01:06:08
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 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.09 38 1.09 37 1.10 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.391 0.464- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.575 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.85 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.515- 40 0.97 8 1.68
20 0.416 0.624 0.330- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.487- 14 1.74 15 1.75 16 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.597- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.462 0.486 0.353- 3 1.09
39 0.464 0.485 0.470- 3 1.09
40 0.443 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.204 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.422 0.417- 5 1.09
56 0.517 0.415 0.529- 5 1.10
57 0.501 0.343 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.50
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.646 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 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)
0.360381990 0.530695900 0.423290890
0.373041660 0.421674040 0.569725890
0.463578200 0.518231620 0.411839240
0.581549120 0.352021190 0.308611970
0.519055610 0.390946590 0.463714060
0.504676660 0.252329050 0.267074230
0.341382390 0.497656070 0.534348310
0.414825570 0.574529440 0.418621450
0.236127730 0.481251280 0.556971270
0.180493650 0.398227640 0.680259390
0.232108260 0.332508050 0.524387860
0.577475180 0.384809040 0.425857840
0.565571400 0.262972050 0.290654390
0.643045490 0.505313800 0.459155610
0.634096340 0.614171810 0.596635650
0.603685260 0.640148620 0.407306470
0.344666360 0.557945910 0.609569330
0.288466080 0.475693400 0.526382950
0.417174520 0.617379270 0.514565490
0.415607740 0.624442270 0.330389680
0.606075090 0.336242260 0.493820930
0.599243610 0.460501250 0.430516590
0.580740710 0.224300030 0.384947560
0.595244260 0.225912090 0.210798660
0.216513910 0.402501600 0.588399000
0.233326510 0.344964100 0.410820480
0.132964570 0.446581180 0.673115940
0.627561590 0.586356420 0.486577010
0.614800420 0.620866900 0.297667720
0.686895740 0.633992200 0.633172990
0.360023090 0.490258830 0.373226120
0.335458050 0.567724820 0.401264860
0.368449370 0.590081390 0.596500230
0.369710840 0.380665620 0.521232750
0.360377400 0.403587280 0.634233780
0.408765070 0.432634220 0.578007060
0.496110020 0.543176250 0.412281470
0.462452280 0.486333200 0.352554590
0.463703650 0.485161350 0.469700850
0.442534040 0.646571550 0.524386050
0.444332030 0.632589240 0.302675650
0.230382200 0.526910590 0.634950090
0.210651830 0.507826120 0.479261990
0.167605130 0.326542350 0.688420280
0.203526080 0.422580180 0.762146500
0.278019510 0.310855460 0.549335650
0.198982120 0.279139190 0.544757350
0.259771450 0.368926700 0.382896890
0.204835850 0.355606450 0.376843320
0.132788090 0.494179300 0.696851790
0.110293850 0.440593880 0.623319430
0.562122330 0.383775350 0.262640990
0.616854880 0.357160270 0.288989350
0.603878790 0.289248130 0.476213150
0.500934250 0.422432440 0.417093880
0.516571500 0.415075050 0.529118100
0.500930570 0.343405630 0.465257410
0.495366200 0.199211580 0.262458150
0.495409400 0.276451310 0.203696900
0.484260730 0.275165960 0.319871380
0.583556780 0.175955000 0.382714120
0.582073200 0.221906090 0.152038170
0.665142290 0.476669810 0.539955660
0.674833450 0.505046640 0.382583120
0.606563320 0.676214840 0.603262850
0.617719010 0.561207800 0.658255000
0.553876960 0.639324500 0.414880660
0.620649130 0.709057490 0.425323190
0.598469550 0.582485980 0.267605310
0.646360260 0.624426810 0.273411620
0.708268200 0.596702430 0.650873480
0.703843560 0.673094170 0.605798260
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)
0.36038199 0.53069590 0.42329089
0.37304166 0.42167404 0.56972589
0.46357820 0.51823162 0.41183924
0.58154912 0.35202119 0.30861197
0.51905561 0.39094659 0.46371406
0.50467666 0.25232905 0.26707423
0.34138239 0.49765607 0.53434831
0.41482557 0.57452944 0.41862145
0.23612773 0.48125128 0.55697127
0.18049365 0.39822764 0.68025939
0.23210826 0.33250805 0.52438786
0.57747518 0.38480904 0.42585784
0.56557140 0.26297205 0.29065439
0.64304549 0.50531380 0.45915561
0.63409634 0.61417181 0.59663565
0.60368526 0.64014862 0.40730647
0.34466636 0.55794591 0.60956933
0.28846608 0.47569340 0.52638295
0.41717452 0.61737927 0.51456549
0.41560774 0.62444227 0.33038968
0.60607509 0.33624226 0.49382093
0.59924361 0.46050125 0.43051659
0.58074071 0.22430003 0.38494756
0.59524426 0.22591209 0.21079866
0.21651391 0.40250160 0.58839900
0.23332651 0.34496410 0.41082048
0.13296457 0.44658118 0.67311594
0.62756159 0.58635642 0.48657701
0.61480042 0.62086690 0.29766772
0.68689574 0.63399220 0.63317299
0.36002309 0.49025883 0.37322612
0.33545805 0.56772482 0.40126486
0.36844937 0.59008139 0.59650023
0.36971084 0.38066562 0.52123275
0.36037740 0.40358728 0.63423378
0.40876507 0.43263422 0.57800706
0.49611002 0.54317625 0.41228147
0.46245228 0.48633320 0.35255459
0.46370365 0.48516135 0.46970085
0.44253404 0.64657155 0.52438605
0.44433203 0.63258924 0.30267565
0.23038220 0.52691059 0.63495009
0.21065183 0.50782612 0.47926199
0.16760513 0.32654235 0.68842028
0.20352608 0.42258018 0.76214650
0.27801951 0.31085546 0.54933565
0.19898212 0.27913919 0.54475735
0.25977145 0.36892670 0.38289689
0.20483585 0.35560645 0.37684332
0.13278809 0.49417930 0.69685179
0.11029385 0.44059388 0.62331943
0.56212233 0.38377535 0.26264099
0.61685488 0.35716027 0.28898935
0.60387879 0.28924813 0.47621315
0.50093425 0.42243244 0.41709388
0.51657150 0.41507505 0.52911810
0.50093057 0.34340563 0.46525741
0.49536620 0.19921158 0.26245815
0.49540940 0.27645131 0.20369690
0.48426073 0.27516596 0.31987138
0.58355678 0.17595500 0.38271412
0.58207320 0.22190609 0.15203817
0.66514229 0.47666981 0.53995566
0.67483345 0.50504664 0.38258312
0.60656332 0.67621484 0.60326285
0.61771901 0.56120780 0.65825500
0.55387696 0.63932450 0.41488066
0.62064913 0.70905749 0.42532319
0.59846955 0.58248598 0.26760531
0.64636026 0.62442681 0.27341162
0.70826820 0.59670243 0.65087348
0.70384356 0.67309417 0.60579826
position of ions in cartesian coordinates (Angst):
10.81145970 10.61391800 6.34936335
11.19124980 8.43348080 8.54588835
13.90734600 10.36463240 6.17758860
17.44647360 7.04042380 4.62917955
15.57166830 7.81893180 6.95571090
15.14029980 5.04658100 4.00611345
10.24147170 9.95312140 8.01522465
12.44476710 11.49058880 6.27932175
7.08383190 9.62502560 8.35456905
5.41480950 7.96455280 10.20389085
6.96324780 6.65016100 7.86581790
17.32425540 7.69618080 6.38786760
16.96714200 5.25944100 4.35981585
19.29136470 10.10627600 6.88733415
19.02289020 12.28343620 8.94953475
18.11055780 12.80297240 6.10959705
10.33999080 11.15891820 9.14353995
8.65398240 9.51386800 7.89574425
12.51523560 12.34758540 7.71848235
12.46823220 12.48884540 4.95584520
18.18225270 6.72484520 7.40731395
17.97730830 9.21002500 6.45774885
17.42222130 4.48600060 5.77421340
17.85732780 4.51824180 3.16197990
6.49541730 8.05003200 8.82598500
6.99979530 6.89928200 6.16230720
3.98893710 8.93162360 10.09673910
18.82684770 11.72712840 7.29865515
18.44401260 12.41733800 4.46501580
20.60687220 12.67984400 9.49759485
10.80069270 9.80517660 5.59839180
10.06374150 11.35449640 6.01897290
11.05348110 11.80162780 8.94750345
11.09132520 7.61331240 7.81849125
10.81132200 8.07174560 9.51350670
12.26295210 8.65268440 8.67010590
14.88330060 10.86352500 6.18422205
13.87356840 9.72666400 5.28831885
13.91110950 9.70322700 7.04551275
13.27602120 12.93143100 7.86579075
13.32996090 12.65178480 4.54013475
6.91146600 10.53821180 9.52425135
6.31955490 10.15652240 7.18892985
5.02815390 6.53084700 10.32630420
6.10578240 8.45160360 11.43219750
8.34058530 6.21710920 8.24003475
5.96946360 5.58278380 8.17136025
7.79314350 7.37853400 5.74345335
6.14507550 7.11212900 5.65264980
3.98364270 9.88358600 10.45277685
3.30881550 8.81187760 9.34979145
16.86366990 7.67550700 3.93961485
18.50564640 7.14320540 4.33484025
18.11636370 5.78496260 7.14319725
15.02802750 8.44864880 6.25640820
15.49714500 8.30150100 7.93677150
15.02791710 6.86811260 6.97886115
14.86098600 3.98423160 3.93687225
14.86228200 5.52902620 3.05545350
14.52782190 5.50331920 4.79807070
17.50670340 3.51910000 5.74071180
17.46219600 4.43812180 2.28057255
19.95426870 9.53339620 8.09933490
20.24500350 10.10093280 5.73874680
18.19689960 13.52429680 9.04894275
18.53157030 11.22415600 9.87382500
16.61630880 12.78649000 6.22320990
18.61947390 14.18114980 6.37984785
17.95408650 11.64971960 4.01407965
19.39080780 12.48853620 4.10117430
21.24804600 11.93404860 9.76310220
21.11530680 13.46188340 9.08697390
--------------------------------------------------------------------------------------------------------
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 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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 2413
Maximum index for augmentation-charges 4251 (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 : 322
total energy-change (2. order) : 0.1508580E+04 (-0.4357132E+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 = 15516.47624420
-Hartree energ DENC = -21030.26996538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23056405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00458491
eigenvalues EBANDS = -1047.70253009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.57968006 eV
energy without entropy = 1508.58426496 energy(sigma->0) = 1508.58120836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259109E+04 (-0.1184416E+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 = 15516.47624420
-Hartree energ DENC = -21030.26996538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23056405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05035490
eigenvalues EBANDS = -2306.86646489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.47068507 eV
energy without entropy = 249.42033017 energy(sigma->0) = 249.45390010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6057066E+03 (-0.6017858E+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 = 15516.47624420
-Hartree energ DENC = -21030.26996538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23056405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03407125
eigenvalues EBANDS = -2912.55682655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.23596024 eV
energy without entropy = -356.27003149 energy(sigma->0) = -356.24731732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7689360E+02 (-0.7657402E+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 = 15516.47624420
-Hartree energ DENC = -21030.26996538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23056405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044208
eigenvalues EBANDS = -2989.44679436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.12955722 eV
energy without entropy = -433.15999930 energy(sigma->0) = -433.13970458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1803610E+01 (-0.1800619E+01)
number of electron 184.0000024 magnetization
augmentation part 8.2905467 magnetization
Broyden mixing:
rms(total) = 0.42729E+01 rms(broyden)= 0.42704E+01
rms(prec ) = 0.44328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21030.26996538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23056405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063172
eigenvalues EBANDS = -2991.25059442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93316764 eV
energy without entropy = -434.96379936 energy(sigma->0) = -434.94337821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4612469E+02 (-0.1492232E+02)
number of electron 184.0000015 magnetization
augmentation part 6.4058897 magnetization
Broyden mixing:
rms(total) = 0.20877E+01 rms(broyden)= 0.20869E+01
rms(prec ) = 0.21258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21456.65319616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.54487354
PAW double counting = 10154.26988345 -10008.79327366
entropy T*S EENTRO = 0.04211180
eigenvalues EBANDS = -2538.93682663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80847786 eV
energy without entropy = -388.85058966 energy(sigma->0) = -388.82251513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3536240E+01 (-0.1280216E+01)
number of electron 184.0000014 magnetization
augmentation part 6.1071603 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
1.2933 1.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21598.43105673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.82931766
PAW double counting = 15113.32188638 -14968.58796270
entropy T*S EENTRO = 0.04309244
eigenvalues EBANDS = -2401.16546476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27223791 eV
energy without entropy = -385.31533034 energy(sigma->0) = -385.28660205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1416771E+01 (-0.2634865E+00)
number of electron 184.0000014 magnetization
augmentation part 6.2045887 magnetization
Broyden mixing:
rms(total) = 0.42856E+00 rms(broyden)= 0.42848E+00
rms(prec ) = 0.44691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.2607 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21668.71246012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78701926
PAW double counting = 17369.51772773 -17224.99579727
entropy T*S EENTRO = 0.02152852
eigenvalues EBANDS = -2333.19143532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.85546740 eV
energy without entropy = -383.87699593 energy(sigma->0) = -383.86264358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5639233E+00 (-0.6445398E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1750855 magnetization
Broyden mixing:
rms(total) = 0.10408E+00 rms(broyden)= 0.10395E+00
rms(prec ) = 0.12400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
2.2969 1.1741 0.9998 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21748.55273170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91597003
PAW double counting = 19037.59413002 -18893.37531277
entropy T*S EENTRO = 0.03287926
eigenvalues EBANDS = -2256.62442876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29154413 eV
energy without entropy = -383.32442339 energy(sigma->0) = -383.30250388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4622606E-01 (-0.2800618E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1636688 magnetization
Broyden mixing:
rms(total) = 0.77634E-01 rms(broyden)= 0.77523E-01
rms(prec ) = 0.93008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.2387 1.3953 1.0304 1.0304 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21768.46956009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49594265
PAW double counting = 19126.87997069 -18982.62606026
entropy T*S EENTRO = 0.03259341
eigenvalues EBANDS = -2237.27615426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24531807 eV
energy without entropy = -383.27791147 energy(sigma->0) = -383.25618254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2395190E-01 (-0.3268129E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1616751 magnetization
Broyden mixing:
rms(total) = 0.61476E-01 rms(broyden)= 0.61431E-01
rms(prec ) = 0.75850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
2.2932 1.2981 0.9170 0.9170 1.1415 1.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21779.92998578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70198833
PAW double counting = 19107.36476615 -18963.06065629
entropy T*S EENTRO = 0.04067449
eigenvalues EBANDS = -2226.05610286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22136617 eV
energy without entropy = -383.26204066 energy(sigma->0) = -383.23492433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.9572602E-02 (-0.1378567E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1595219 magnetization
Broyden mixing:
rms(total) = 0.87212E-01 rms(broyden)= 0.86932E-01
rms(prec ) = 0.10134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.2156 2.2156 1.1753 1.1753 0.9839 0.5510 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21792.71684318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97068286
PAW double counting = 19124.73881711 -18980.40562774
entropy T*S EENTRO = 0.03872634
eigenvalues EBANDS = -2213.55549875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21179357 eV
energy without entropy = -383.25051991 energy(sigma->0) = -383.22470235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1795788E-01 (-0.1355543E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1604917 magnetization
Broyden mixing:
rms(total) = 0.36855E-01 rms(broyden)= 0.36387E-01
rms(prec ) = 0.46575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.5129 2.5129 1.1122 1.1122 0.9255 0.9255 0.4838 0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21808.01158438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22174501
PAW double counting = 19097.38432261 -18952.99369885
entropy T*S EENTRO = 0.04060954
eigenvalues EBANDS = -2198.55317942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19383569 eV
energy without entropy = -383.23444523 energy(sigma->0) = -383.20737220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5436785E-03 (-0.3586359E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1588623 magnetization
Broyden mixing:
rms(total) = 0.33581E-01 rms(broyden)= 0.33455E-01
rms(prec ) = 0.40996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.5975 2.5975 1.1311 1.1311 1.0189 0.7813 0.7813 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21817.14658575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36901113
PAW double counting = 19086.67833347 -18942.27087702
entropy T*S EENTRO = 0.03814659
eigenvalues EBANDS = -2189.58035759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19437937 eV
energy without entropy = -383.23252596 energy(sigma->0) = -383.20709490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4271583E-02 (-0.2230215E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1569118 magnetization
Broyden mixing:
rms(total) = 0.24921E-01 rms(broyden)= 0.24769E-01
rms(prec ) = 0.31757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.1804 2.5323 1.1373 1.1373 1.0270 1.0270 0.7533 0.7533 0.4363 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21823.35624789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44486257
PAW double counting = 19073.39955900 -18928.98447875
entropy T*S EENTRO = 0.04100283
eigenvalues EBANDS = -2183.46129850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19865095 eV
energy without entropy = -383.23965378 energy(sigma->0) = -383.21231856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5729735E-02 (-0.4912669E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1560844 magnetization
Broyden mixing:
rms(total) = 0.13012E-01 rms(broyden)= 0.12999E-01
rms(prec ) = 0.18301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
3.3847 2.5193 1.3507 1.3507 1.0481 1.0481 1.0075 0.7223 0.7223 0.4264
0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21831.75950087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54546279
PAW double counting = 19059.47124416 -18915.04459420
entropy T*S EENTRO = 0.03947298
eigenvalues EBANDS = -2175.17441535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20438068 eV
energy without entropy = -383.24385367 energy(sigma->0) = -383.21753835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1154135E-01 (-0.2801054E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1553133 magnetization
Broyden mixing:
rms(total) = 0.14818E-01 rms(broyden)= 0.14813E-01
rms(prec ) = 0.18323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
4.3426 2.4856 2.2147 1.2126 1.0129 1.0129 1.0429 1.0429 0.7134 0.7134
0.4330 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21837.96134418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59317190
PAW double counting = 19053.02660377 -18908.60054657
entropy T*S EENTRO = 0.03997002
eigenvalues EBANDS = -2169.03172677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21592204 eV
energy without entropy = -383.25589205 energy(sigma->0) = -383.22924538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1238329E-01 (-0.2688511E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1549997 magnetization
Broyden mixing:
rms(total) = 0.96158E-02 rms(broyden)= 0.95069E-02
rms(prec ) = 0.11481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
5.1287 2.5024 2.3570 1.3229 1.1685 1.1143 1.1143 0.9090 0.9090 0.7140
0.7140 0.4347 0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21845.63211449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63859331
PAW double counting = 19043.98178310 -18899.55255531
entropy T*S EENTRO = 0.03860151
eigenvalues EBANDS = -2161.42056325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22830533 eV
energy without entropy = -383.26690684 energy(sigma->0) = -383.24117250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7411525E-02 (-0.1545138E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1555911 magnetization
Broyden mixing:
rms(total) = 0.52568E-02 rms(broyden)= 0.52238E-02
rms(prec ) = 0.62601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
5.6096 2.5398 2.5398 1.3451 1.3451 1.0515 1.0515 0.9066 0.9066 0.7415
0.7415 0.6133 0.4343 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21848.05311231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64222927
PAW double counting = 19043.70597427 -18899.27488820
entropy T*S EENTRO = 0.03907654
eigenvalues EBANDS = -2159.01294622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23571685 eV
energy without entropy = -383.27479339 energy(sigma->0) = -383.24874236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4147195E-02 (-0.3328085E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1554611 magnetization
Broyden mixing:
rms(total) = 0.30916E-02 rms(broyden)= 0.30881E-02
rms(prec ) = 0.39194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
6.0958 2.7176 2.4698 1.4457 1.4457 1.2151 1.0942 1.0942 0.8661 0.8661
0.8072 0.6849 0.6849 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21848.99534786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64245123
PAW double counting = 19046.84912967 -18902.41811819
entropy T*S EENTRO = 0.03909631
eigenvalues EBANDS = -2158.07502500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23986405 eV
energy without entropy = -383.27896036 energy(sigma->0) = -383.25289615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5040215E-02 (-0.2603923E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1552864 magnetization
Broyden mixing:
rms(total) = 0.19229E-02 rms(broyden)= 0.19223E-02
rms(prec ) = 0.25344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
7.0027 3.2193 2.3616 1.6676 1.6676 1.3163 1.0694 1.0694 0.8794 0.8794
0.8429 0.8429 0.6892 0.6892 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21849.70650592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63621750
PAW double counting = 19050.51207724 -18906.08017650
entropy T*S EENTRO = 0.03906483
eigenvalues EBANDS = -2157.36353121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24490426 eV
energy without entropy = -383.28396909 energy(sigma->0) = -383.25792587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3703163E-02 (-0.2001585E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1551704 magnetization
Broyden mixing:
rms(total) = 0.13036E-02 rms(broyden)= 0.13003E-02
rms(prec ) = 0.16373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
7.4153 3.7296 2.2788 2.2788 1.3198 1.2218 1.2218 1.1940 1.1940 0.8919
0.8919 1.0152 0.7955 0.6886 0.6886 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.17102986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62907692
PAW double counting = 19052.69691875 -18908.26464007
entropy T*S EENTRO = 0.03907378
eigenvalues EBANDS = -2156.89595675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24860743 eV
energy without entropy = -383.28768121 energy(sigma->0) = -383.26163202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2086364E-02 (-0.1207189E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1551168 magnetization
Broyden mixing:
rms(total) = 0.76837E-03 rms(broyden)= 0.76672E-03
rms(prec ) = 0.97048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6680
7.7771 4.0597 2.4765 2.4765 1.5977 1.5977 1.0796 1.0796 1.0546 1.0013
1.0013 0.9107 0.9107 0.7556 0.6881 0.6881 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.29502223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62449067
PAW double counting = 19052.66437333 -18908.23214497
entropy T*S EENTRO = 0.03912123
eigenvalues EBANDS = -2156.76946162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25069379 eV
energy without entropy = -383.28981501 energy(sigma->0) = -383.26373420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.8404170E-03 (-0.3838776E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1551457 magnetization
Broyden mixing:
rms(total) = 0.64916E-03 rms(broyden)= 0.64855E-03
rms(prec ) = 0.75869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
8.1506 4.5555 2.5528 2.5528 1.6358 1.6358 1.2445 1.2445 1.0729 1.0729
1.0591 0.8964 0.8964 0.8995 0.7719 0.6899 0.6899 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.32558744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62265167
PAW double counting = 19051.87945818 -18907.44702322
entropy T*S EENTRO = 0.03911776
eigenvalues EBANDS = -2156.73810095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25153421 eV
energy without entropy = -383.29065196 energy(sigma->0) = -383.26457346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3902039E-03 (-0.1641275E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1551329 magnetization
Broyden mixing:
rms(total) = 0.27974E-03 rms(broyden)= 0.27924E-03
rms(prec ) = 0.37091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
8.3548 4.9558 2.7387 2.5588 1.6590 1.6590 1.2316 1.2316 1.2636 1.1016
1.1016 0.8961 0.8961 0.9844 0.9844 0.7734 0.6901 0.6901 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.34922954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62234173
PAW double counting = 19051.97013741 -18907.53780417
entropy T*S EENTRO = 0.03910088
eigenvalues EBANDS = -2156.71442052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25192441 eV
energy without entropy = -383.29102529 energy(sigma->0) = -383.26495804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2236059E-03 (-0.1058437E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1550951 magnetization
Broyden mixing:
rms(total) = 0.41000E-03 rms(broyden)= 0.40930E-03
rms(prec ) = 0.46169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
8.5275 5.2109 2.8533 2.5112 1.6721 1.6721 1.1980 1.1980 1.2715 1.1322
1.1322 1.0371 1.0371 0.8988 0.8988 0.4345 0.4345 0.6894 0.6894 0.8237
0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.36501721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62283908
PAW double counting = 19051.68826256 -18907.25601874
entropy T*S EENTRO = 0.03908105
eigenvalues EBANDS = -2156.69924456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25214802 eV
energy without entropy = -383.29122906 energy(sigma->0) = -383.26517503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5272279E-04 (-0.2063109E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1550992 magnetization
Broyden mixing:
rms(total) = 0.20360E-03 rms(broyden)= 0.20339E-03
rms(prec ) = 0.24715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
8.6027 5.3562 3.0717 2.4912 1.8719 1.3624 1.3624 1.5359 1.5359 1.1427
1.1427 1.0766 1.0766 0.8998 0.8998 0.4345 0.4345 0.9581 0.9581 0.6896
0.6896 0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.36426632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62264648
PAW double counting = 19051.53892265 -18907.10667603
entropy T*S EENTRO = 0.03909249
eigenvalues EBANDS = -2156.69986980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25220074 eV
energy without entropy = -383.29129323 energy(sigma->0) = -383.26523157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8795417E-04 (-0.3979613E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1551175 magnetization
Broyden mixing:
rms(total) = 0.20971E-03 rms(broyden)= 0.20904E-03
rms(prec ) = 0.23682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7655
8.7862 5.6545 3.3768 2.4184 2.4184 1.7450 1.7450 1.2530 1.2530 1.1429
1.1048 1.1048 1.0443 1.0443 0.9017 0.9017 0.4345 0.4345 0.6896 0.6896
0.8708 0.8393 0.7539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.36274149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62259488
PAW double counting = 19051.31625169 -18906.88398807
entropy T*S EENTRO = 0.03910600
eigenvalues EBANDS = -2156.70146151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25228869 eV
energy without entropy = -383.29139469 energy(sigma->0) = -383.26532403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3700253E-04 (-0.1487273E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1551096 magnetization
Broyden mixing:
rms(total) = 0.13885E-03 rms(broyden)= 0.13877E-03
rms(prec ) = 0.15326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
8.8266 5.8612 3.6258 2.5138 2.5138 1.2746 1.2746 1.6447 1.6447 1.1853
1.1853 1.2549 0.4345 0.4345 0.8984 0.8984 1.0540 1.0540 0.6897 0.6897
0.9210 0.9210 0.8630 0.7644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.36543759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62269581
PAW double counting = 19051.37083548 -18906.93860988
entropy T*S EENTRO = 0.03909783
eigenvalues EBANDS = -2156.69885714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25232570 eV
energy without entropy = -383.29142352 energy(sigma->0) = -383.26535831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1563215E-04 (-0.9303474E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1551029 magnetization
Broyden mixing:
rms(total) = 0.66738E-04 rms(broyden)= 0.66315E-04
rms(prec ) = 0.79302E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8024
8.8528 6.2281 4.0491 2.6829 2.5030 1.7137 1.7137 1.2731 1.2731 1.4943
1.1201 1.1201 0.4345 0.4345 1.2385 0.8986 0.8986 1.0890 1.0890 0.6897
0.6897 0.9641 0.9641 0.8828 0.7631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.36312972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62266279
PAW double counting = 19051.39954061 -18906.96731991
entropy T*S EENTRO = 0.03909211
eigenvalues EBANDS = -2156.70113701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25234133 eV
energy without entropy = -383.29143344 energy(sigma->0) = -383.26537203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1385824E-04 (-0.6093438E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1551072 magnetization
Broyden mixing:
rms(total) = 0.67437E-04 rms(broyden)= 0.67396E-04
rms(prec ) = 0.72980E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7941
8.9108 6.4389 4.2751 2.6655 2.5419 1.8035 1.6851 1.6851 1.2301 1.2301
1.1558 1.1558 0.4345 0.4345 1.2538 0.8971 0.8971 1.0536 1.0536 0.6897
0.6897 0.9562 0.9562 0.9684 0.8209 0.7643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.35830032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62251919
PAW double counting = 19051.40844706 -18906.97620481
entropy T*S EENTRO = 0.03909301
eigenvalues EBANDS = -2156.70585911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25235519 eV
energy without entropy = -383.29144820 energy(sigma->0) = -383.26538619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3859039E-05 (-0.1853884E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1551072 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15516.47624420
-Hartree energ DENC = -21850.35788337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62253474
PAW double counting = 19051.42598929 -18906.99374383
entropy T*S EENTRO = 0.03909079
eigenvalues EBANDS = -2156.70629646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25235905 eV
energy without entropy = -383.29144983 energy(sigma->0) = -383.26538931
--------------------------------------------------------------------------------------------------------
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 -57.6217 2 -57.5437 3 -57.8037 4 -57.7168 5 -57.4641
6 -58.0414 7 -93.1910 8 -93.4017 9 -93.2939 10 -93.0100
11 -92.9633 12 -93.1919 13 -93.6073 14 -93.3256 15 -93.0294
16 -93.2215 17 -79.4873 18 -79.9240 19 -80.4214 20 -80.1383
21 -79.5307 22 -79.9713 23 -80.5133 24 -80.2981 25 -72.1750
26 -72.3572 27 -72.5008 28 -72.1809 29 -72.6940 30 -72.3847
31 -41.7359 32 -41.6757 33 -43.5413 34 -41.3550 35 -41.2991
36 -41.3793 37 -41.7512 38 -41.8414 39 -41.7492 40 -44.7639
41 -44.5629 42 -40.0542 43 -39.9549 44 -40.0155 45 -40.0097
46 -39.9229 47 -40.0006 48 -43.0730 49 -43.0835 50 -43.1965
51 -43.2066 52 -41.8567 53 -41.7577 54 -43.6391 55 -41.5426
56 -41.4461 57 -41.4769 58 -41.8231 59 -41.8791 60 -41.8141
61 -44.8197 62 -44.7311 63 -40.0663 64 -40.0507 65 -40.1040
66 -40.0653 67 -40.1807 68 -40.1865 69 -43.4067 70 -43.3763
71 -43.0990 72 -43.1091
E-fermi : -5.3485 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0751 2.00000
2 -24.9363 2.00000
3 -24.5143 2.00000
4 -24.4261 2.00000
5 -24.2894 2.00000
6 -24.2183 2.00000
7 -23.7623 2.00000
8 -23.6941 2.00000
9 -20.8794 2.00000
10 -20.6833 2.00000
11 -20.5476 2.00000
12 -20.4998 2.00000
13 -19.8251 2.00000
14 -19.7333 2.00000
15 -17.4350 2.00000
16 -17.3007 2.00000
17 -16.9403 2.00000
18 -16.7401 2.00000
19 -16.4581 2.00000
20 -16.3256 2.00000
21 -13.7602 2.00000
22 -13.7406 2.00000
23 -13.4771 2.00000
24 -13.3343 2.00000
25 -13.0464 2.00000
26 -12.9758 2.00000
27 -12.5499 2.00000
28 -12.4261 2.00000
29 -12.4175 2.00000
30 -12.3408 2.00000
31 -11.8334 2.00000
32 -11.7755 2.00000
33 -11.7665 2.00000
34 -11.6127 2.00000
35 -11.5178 2.00000
36 -11.4827 2.00000
37 -10.7530 2.00000
38 -10.6520 2.00000
39 -10.3658 2.00000
40 -10.3321 2.00000
41 -10.1131 2.00000
42 -10.0348 2.00000
43 -9.8995 2.00000
44 -9.8527 2.00000
45 -9.8222 2.00000
46 -9.8077 2.00000
47 -9.7444 2.00000
48 -9.6703 2.00000
49 -9.5394 2.00000
50 -9.5109 2.00000
51 -9.4250 2.00000
52 -9.3722 2.00000
53 -9.2531 2.00000
54 -9.1949 2.00000
55 -9.1334 2.00000
56 -9.0978 2.00000
57 -8.8613 2.00000
58 -8.8203 2.00000
59 -8.7836 2.00000
60 -8.6697 2.00000
61 -8.6414 2.00000
62 -8.4745 2.00000
63 -8.3472 2.00000
64 -8.2691 2.00000
65 -8.2475 2.00000
66 -8.1618 2.00000
67 -8.0594 2.00000
68 -7.9936 2.00000
69 -7.8592 2.00000
70 -7.8017 2.00000
71 -7.7572 2.00000
72 -7.5710 2.00000
73 -7.4955 2.00000
74 -7.4091 2.00000
75 -7.3368 2.00000
76 -7.2616 2.00000
77 -7.2244 2.00000
78 -7.1842 2.00000
79 -7.0852 2.00000
80 -7.0275 2.00000
81 -6.8802 2.00000
82 -6.8358 2.00000
83 -6.7405 2.00000
84 -6.5693 2.00000
85 -6.2961 2.00000
86 -6.2636 2.00000
87 -6.0540 2.00001
88 -5.9968 2.00005
89 -5.8625 2.00168
90 -5.5748 2.06791
91 -5.5344 2.03245
92 -5.4825 1.89791
93 -0.9576 -0.00000
94 -0.7013 -0.00000
95 -0.5883 -0.00000
96 -0.4727 -0.00000
97 -0.3011 -0.00000
98 -0.2773 -0.00000
99 -0.1135 -0.00000
100 -0.0230 0.00000
101 0.0403 0.00000
102 0.1747 0.00000
103 0.2076 0.00000
104 0.2388 0.00000
105 0.2885 0.00000
106 0.3432 0.00000
107 0.4063 0.00000
108 0.4231 0.00000
109 0.4845 0.00000
110 0.5149 0.00000
111 0.5332 0.00000
112 0.5715 0.00000
113 0.6227 0.00000
114 0.6687 0.00000
115 0.7061 0.00000
116 0.7218 0.00000
117 0.7472 0.00000
118 0.7755 0.00000
119 0.8186 0.00000
120 0.8522 0.00000
121 0.8655 0.00000
122 0.8861 0.00000
123 0.9088 0.00000
124 0.9320 0.00000
125 0.9848 0.00000
126 1.0245 0.00000
127 1.0563 0.00000
128 1.0733 0.00000
129 1.0915 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.009
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.295 -3.097 0.028 -0.194 -0.114 0.004 -0.030 -0.018
-3.097 1.341 -0.020 0.157 0.085 -0.002 0.017 0.010
0.028 -0.020 1.594 -0.006 0.004 0.137 0.005 -0.006
-0.194 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.114 0.085 0.004 -0.006 1.599 -0.006 0.002 0.129
0.004 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -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 3085.28031 5748.74817 6682.43543 1179.10925 1095.47840 -991.30676
Hartree 5145.29540 7779.84386 8925.21129 955.73690 930.52913 -944.73291
E(xc) -724.51221 -724.00342 -724.60528 0.62737 0.40630 0.02428
Local -10210.67398-15491.85052-17612.19845 -2092.19452 -2012.13306 1948.52590
n-local -63.48704 -63.98713 -66.04991 0.73107 0.55005 0.81939
augment 10.03782 9.34868 11.83661 -2.19344 -0.59084 -0.49734
Kinetic 2736.42051 2721.00405 2760.17031 -43.89721 -14.52403 -12.35675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8764427 -8.1335670 -10.4372531 -2.0805738 -0.2840608 0.4758223
in kB -1.5801817 -1.4479352 -1.8580367 -0.3703831 -0.0505684 0.0847057
external PRESSURE = -1.6287179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.982E+02 -.163E+02 0.115E+03 -.968E+02 0.160E+02 -.112E+03 -.143E+01 0.356E+00 -.344E+01 0.116E-03 0.298E-04 -.244E-04
-.186E+02 0.129E+03 -.823E+02 0.169E+02 -.126E+03 0.815E+02 0.173E+01 -.246E+01 0.774E+00 0.133E-03 0.462E-05 0.667E-04
-.283E+02 -.559E+01 0.488E+02 0.259E+02 0.779E+01 -.485E+02 0.241E+01 -.214E+01 -.289E+00 0.509E-04 0.664E-04 -.180E-05
-.729E+02 -.491E+01 0.128E+03 0.718E+02 0.340E+01 -.124E+03 0.123E+01 0.149E+01 -.330E+01 -.303E-04 0.539E-04 0.420E-04
0.622E+02 0.625E+02 -.749E+02 -.591E+02 -.629E+02 0.742E+02 -.322E+01 0.274E+00 0.573E+00 0.414E-04 0.225E-04 0.613E-04
0.114E+03 0.959E+02 0.772E+02 -.111E+03 -.957E+02 -.764E+02 -.294E+01 -.195E+00 -.842E+00 0.424E-04 0.607E-04 0.575E-04
0.185E+02 0.219E+02 -.475E+01 -.150E+02 -.220E+02 0.474E+01 -.360E+01 0.143E+00 0.371E-01 0.754E-04 -.588E-05 0.591E-05
0.235E+02 -.358E+02 0.578E+02 -.219E+02 0.320E+02 -.589E+02 -.148E+01 0.383E+01 0.107E+01 0.103E-03 0.543E-04 -.651E-04
0.179E+03 -.127E+03 -.131E+02 -.181E+03 0.129E+03 0.137E+02 0.230E+01 -.207E+01 -.586E+00 0.292E-03 0.197E-03 -.139E-03
0.948E+02 0.765E+02 -.135E+03 -.952E+02 -.774E+02 0.137E+03 0.376E+00 0.899E+00 -.222E+01 0.238E-03 -.168E-03 0.153E-03
0.659E+02 0.185E+03 -.167E+02 -.654E+02 -.187E+03 0.160E+02 -.549E+00 0.236E+01 0.682E+00 0.140E-03 -.156E-03 -.234E-03
-.174E+02 0.398E+02 0.962E+01 0.145E+02 -.427E+02 -.921E+01 0.290E+01 0.281E+01 -.354E+00 -.240E-04 0.174E-03 0.113E-04
0.784E+01 0.564E+02 0.800E+02 -.103E+02 -.544E+02 -.809E+02 0.246E+01 -.197E+01 0.921E+00 0.109E-05 0.742E-04 -.455E-04
-.238E+03 0.990E+01 -.186E+02 0.241E+03 -.989E+01 0.195E+02 -.339E+01 -.229E-01 -.883E+00 -.136E-03 0.313E-03 0.974E-04
-.187E+02 -.790E+02 -.134E+03 0.179E+02 0.794E+02 0.137E+03 0.893E+00 -.404E+00 -.219E+01 0.134E-03 -.262E-04 -.239E-03
-.140E+02 -.183E+03 0.182E+02 0.132E+02 0.185E+03 -.191E+02 0.782E+00 -.162E+01 0.103E+01 0.100E-03 -.155E-03 0.288E-03
0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.147E+01 -.286E+02 0.227E-03 -.109E-04 0.813E-04
0.153E+03 -.268E+01 0.461E+02 -.152E+03 -.724E+01 -.571E+02 -.102E+01 0.993E+01 0.110E+02 0.284E-03 0.827E-04 -.737E-04
0.330E+01 -.258E+03 -.168E+03 -.320E+02 0.249E+03 0.186E+03 0.287E+02 0.833E+01 -.179E+02 0.187E-03 0.158E-04 0.278E-04
0.956E+02 -.241E+03 0.247E+03 -.131E+03 0.253E+03 -.255E+03 0.352E+02 -.117E+02 0.826E+01 0.731E-04 -.447E-04 0.698E-05
-.240E+03 0.148E+03 -.256E+03 0.258E+03 -.131E+03 0.285E+03 -.181E+02 -.171E+02 -.294E+02 -.721E-04 0.241E-04 0.971E-04
-.110E+03 -.601E+02 0.231E+02 0.975E+02 0.713E+02 -.295E+02 0.127E+02 -.112E+02 0.634E+01 0.233E-04 0.261E-03 0.994E-04
-.102E+03 0.262E+03 -.138E+03 0.107E+03 -.237E+03 0.163E+03 -.458E+01 -.245E+02 -.251E+02 -.544E-04 0.900E-06 0.858E-04
-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.333E+02 0.105E+02 -.143E+02 -.642E-04 0.606E-04 0.805E-04
0.133E+03 0.643E+02 -.548E+02 -.133E+03 -.659E+02 0.554E+02 -.269E+00 0.157E+01 -.610E+00 0.246E-03 -.327E-04 -.111E-03
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.237E+01 0.152E+02 -.262E+01 0.871E-04 -.552E-04 -.121E-03
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.318E+00 0.961E+01 -.932E+01 -.249E-04 0.124E-03 -.140E-03
-.117E+03 -.102E+03 -.416E+02 0.117E+03 0.103E+03 0.416E+02 -.637E+00 -.781E+00 -.260E+00 0.764E-04 0.782E-04 0.613E-04
-.871E+02 -.135E+03 0.179E+03 0.793E+02 0.148E+03 -.179E+03 0.779E+01 -.134E+02 -.287E+00 -.660E-05 -.223E-04 0.143E-03
-.177E+03 -.953E+02 -.126E+03 0.167E+03 0.992E+02 0.137E+03 0.102E+02 -.389E+01 -.110E+02 -.149E-03 -.248E-04 -.989E-04
0.223E+02 0.432E+02 0.690E+02 -.224E+02 -.470E+02 -.726E+02 0.108E+00 0.384E+01 0.360E+01 0.284E-04 0.165E-05 -.180E-04
0.674E+02 -.540E+02 0.447E+02 -.711E+02 0.575E+02 -.464E+02 0.361E+01 -.353E+01 0.163E+01 0.309E-04 0.659E-05 -.753E-05
-.374E+02 -.852E+02 -.295E+02 0.432E+02 0.906E+02 0.281E+02 -.580E+01 -.539E+01 0.144E+01 0.498E-04 0.106E-04 0.345E-05
0.439E+01 0.729E+02 0.258E+02 -.488E+01 -.769E+02 -.293E+02 0.484E+00 0.404E+01 0.350E+01 0.332E-04 -.198E-05 0.121E-04
0.136E+02 0.445E+02 -.729E+02 -.154E+02 -.463E+02 0.776E+02 0.184E+01 0.179E+01 -.474E+01 0.416E-04 -.455E-05 0.270E-04
-.506E+02 0.162E+02 -.327E+02 0.558E+02 -.152E+02 0.334E+02 -.521E+01 -.102E+01 -.653E+00 0.334E-04 0.209E-05 0.245E-04
-.487E+02 -.361E+02 0.778E+01 0.537E+02 0.387E+02 -.774E+01 -.489E+01 -.240E+01 -.665E-01 0.148E-04 0.154E-04 0.386E-05
0.534E+01 0.315E+02 0.676E+02 -.561E+01 -.346E+02 -.722E+02 0.150E+00 0.316E+01 0.441E+01 0.851E-05 0.161E-04 -.876E-05
-.147E+01 0.298E+02 -.452E+02 0.143E+01 -.332E+02 0.498E+02 -.888E-01 0.338E+01 -.442E+01 0.149E-04 0.148E-04 0.105E-04
-.705E+02 -.925E+02 -.366E+02 0.770E+02 0.976E+02 0.381E+02 -.641E+01 -.506E+01 -.146E+01 0.422E-04 0.105E-04 0.780E-05
-.710E+02 -.485E+02 0.715E+02 0.782E+02 0.500E+02 -.752E+02 -.722E+01 -.153E+01 0.373E+01 -.294E-04 -.253E-04 0.331E-04
0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 0.488E-04 0.369E-04 0.400E-05
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 0.177E-04 0.179E-04 -.317E-04
0.331E+02 0.508E+02 -.234E+02 -.339E+02 -.538E+02 0.236E+02 0.820E+00 0.299E+01 -.285E+00 0.320E-04 -.461E-04 0.923E-05
0.305E+01 -.321E+01 -.555E+02 -.160E+01 0.420E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 0.758E-04 -.334E-05 0.507E-04
-.175E+02 0.498E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.907E+00 -.782E+00 0.443E-04 -.178E-04 -.744E-05
0.403E+02 0.566E+02 -.515E+01 -.424E+02 -.589E+02 0.578E+01 0.205E+01 0.225E+01 -.632E+00 0.240E-04 -.197E-04 -.274E-04
-.340E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.566E+01 -.330E+01 0.299E+01 -.103E-04 -.156E-04 -.183E-06
0.843E+02 0.143E+01 0.623E+02 -.903E+02 -.309E-01 -.659E+02 0.602E+01 -.140E+01 0.364E+01 0.433E-04 -.774E-05 0.172E-05
0.343E+02 -.776E+02 -.371E+02 -.343E+02 0.844E+02 0.397E+02 0.671E-01 -.673E+01 -.262E+01 -.918E-05 0.189E-03 0.457E-04
0.842E+02 0.424E+01 0.468E+02 -.891E+02 -.513E+01 -.520E+02 0.486E+01 0.892E+00 0.523E+01 -.141E-03 0.135E-05 -.159E-03
0.172E+02 -.341E+02 0.691E+02 -.199E+02 0.371E+02 -.723E+02 0.273E+01 -.305E+01 0.329E+01 -.547E-05 0.188E-04 0.549E-05
-.845E+02 -.444E+01 0.446E+02 0.896E+02 0.494E+01 -.460E+02 -.507E+01 -.515E+00 0.143E+01 -.154E-04 0.159E-04 0.140E-04
-.318E+02 0.102E+03 -.194E+02 0.315E+02 -.110E+03 0.174E+02 0.420E+00 0.783E+01 0.202E+01 -.107E-04 -.662E-04 0.965E-05
0.327E+02 -.103E+02 0.325E+02 -.355E+02 0.136E+02 -.362E+02 0.284E+01 -.326E+01 0.356E+01 0.106E-04 0.124E-04 0.590E-05
0.963E+01 -.885E+01 -.761E+02 -.995E+01 0.112E+02 0.811E+02 0.369E+00 -.239E+01 -.487E+01 0.963E-05 0.676E-05 0.268E-04
0.434E+02 0.647E+02 -.199E+02 -.460E+02 -.696E+02 0.201E+02 0.275E+01 0.466E+01 -.138E+00 0.694E-05 -.184E-05 0.226E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.336E+00 0.917E-05 -.202E-05 0.151E-04
0.354E+02 -.639E+01 0.690E+02 -.368E+02 0.872E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 0.104E-05 0.331E-04 -.127E-04
0.569E+02 0.541E+01 -.224E+02 -.599E+02 -.320E+01 0.263E+02 0.304E+01 -.221E+01 -.386E+01 -.514E-05 0.251E-04 0.332E-04
-.228E+02 0.128E+03 -.135E+02 0.236E+02 -.136E+03 0.134E+02 -.809E+00 0.824E+01 0.873E-01 0.321E-05 -.848E-04 0.184E-04
0.153E+02 0.307E+02 0.111E+03 -.184E+02 -.315E+02 -.119E+03 0.317E+01 0.809E+00 0.763E+01 0.476E-05 0.136E-04 0.311E-04
-.581E+02 0.210E+02 -.400E+02 0.595E+02 -.223E+02 0.424E+02 -.136E+01 0.124E+01 -.248E+01 -.175E-04 0.466E-04 -.142E-05
-.706E+02 0.153E+01 0.335E+02 0.726E+02 -.154E+01 -.359E+02 -.198E+01 0.143E-01 0.236E+01 -.266E-04 0.384E-04 0.318E-04
0.111E+02 -.524E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.169E+01 -.254E+01 -.273E+00 0.251E-04 -.365E-04 -.306E-04
0.481E+00 0.133E+02 -.525E+02 -.152E+01 -.155E+02 0.544E+02 0.103E+01 0.219E+01 -.195E+01 0.168E-04 0.237E-04 -.436E-04
0.251E+02 -.371E+02 0.159E+01 -.280E+02 0.371E+02 -.136E+01 0.298E+01 0.673E-02 -.236E+00 0.304E-04 -.769E-05 0.208E-04
-.230E+02 -.652E+02 0.740E+00 0.240E+02 0.680E+02 -.210E+00 -.102E+01 -.286E+01 -.541E+00 -.220E-05 -.479E-04 0.256E-04
0.182E+02 0.318E+02 0.667E+02 -.218E+02 -.372E+02 -.699E+02 0.353E+01 0.539E+01 0.326E+01 -.262E-04 -.329E-04 -.128E-06
-.899E+02 -.255E+02 0.536E+02 0.967E+02 0.261E+02 -.562E+02 -.669E+01 -.589E+00 0.264E+01 0.300E-04 -.340E-05 0.151E-04
-.790E+02 0.414E+02 -.379E+02 0.834E+02 -.465E+02 0.398E+02 -.448E+01 0.522E+01 -.198E+01 -.992E-04 0.739E-04 -.601E-04
-.677E+02 -.730E+02 0.138E+02 0.712E+02 0.785E+02 -.165E+02 -.354E+01 -.553E+01 0.278E+01 -.900E-04 -.108E-03 0.196E-04
-----------------------------------------------------------------------------------------------
-.423E+02 0.205E+02 0.932E+02 -.355E-12 -.384E-12 -.277E-12 0.423E+02 -.205E+02 -.932E+02 0.235E-02 0.109E-02 0.295E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81146 10.61392 6.34936 -0.046201 0.030535 -0.006724
11.19125 8.43348 8.54589 0.003630 0.000879 -0.000336
13.90735 10.36463 6.17759 -0.025816 0.059203 0.084856
17.44647 7.04042 4.62918 0.058915 -0.017637 -0.030289
15.57167 7.81893 6.95571 -0.119072 -0.063386 -0.133599
15.14030 5.04658 4.00611 0.003143 0.006861 -0.001563
10.24147 9.95312 8.01522 -0.025653 0.001071 0.023345
12.44477 11.49059 6.27932 0.079750 0.007434 -0.059071
7.08383 9.62503 8.35457 -0.007255 -0.025614 0.005595
5.41481 7.96455 10.20389 -0.001603 0.012485 -0.011344
6.96325 6.65016 7.86582 -0.007634 0.018271 0.001300
17.32426 7.69618 6.38787 0.030011 -0.119424 0.061373
16.96714 5.25944 4.35982 -0.010925 -0.029593 -0.003659
19.29136 10.10628 6.88733 0.027640 -0.010419 0.065017
19.02289 12.28344 8.94953 0.067619 0.034993 0.124900
18.11056 12.80297 6.10960 -0.002898 -0.008729 0.125164
10.33999 11.15892 9.14354 -0.002458 -0.004076 -0.003375
8.65398 9.51387 7.89574 0.031503 0.006559 -0.003580
12.51524 12.34759 7.71848 -0.084201 0.129853 0.040036
12.46823 12.48885 4.95585 -0.119044 0.217464 -0.113562
18.18225 6.72485 7.40731 0.281321 -0.079690 0.026499
17.97731 9.21003 6.45775 0.029353 0.024970 0.000804
17.42222 4.48600 5.77421 -0.002338 -0.011375 0.002996
17.85733 4.51824 3.16198 0.000639 -0.000162 -0.008806
6.49542 8.05003 8.82599 0.001874 0.014489 -0.002590
6.99980 6.89928 6.16231 -0.010165 -0.000386 -0.000907
3.98894 8.93162 10.09674 0.005307 -0.012521 -0.007704
18.82685 11.72713 7.29866 -0.068054 0.023517 -0.212400
18.44401 12.41734 4.46502 0.009866 -0.010186 -0.005082
20.60687 12.67984 9.49759 0.026691 0.017841 -0.010621
10.80069 9.80518 5.59839 0.025202 0.029036 0.003310
10.06374 11.35450 6.01897 -0.112287 0.003903 -0.014930
11.05348 11.80163 8.94750 0.004592 0.004891 0.005324
11.09133 7.61331 7.81849 -0.000817 0.001242 0.002961
10.81132 8.07175 9.51351 -0.000181 0.002524 -0.003536
12.26295 8.65268 8.67011 -0.005901 -0.003123 -0.002190
14.88330 10.86353 6.18422 0.085171 0.227743 -0.028052
13.87357 9.72666 5.28832 -0.112590 -0.027763 -0.197073
13.91111 9.70323 7.04551 -0.134781 -0.025776 0.170467
13.27602 12.93143 7.86579 -0.003658 0.014880 0.009352
13.32996 12.65178 4.54013 -0.049510 0.008266 0.024954
6.91147 10.53821 9.52425 -0.002416 0.003131 0.003832
6.31955 10.15652 7.18893 -0.005006 0.002971 -0.007607
5.02815 6.53085 10.32630 -0.001003 -0.006355 0.004956
6.10578 8.45160 11.43220 0.004599 0.004252 0.002982
8.34059 6.21711 8.24003 0.007346 -0.005322 -0.002707
5.96946 5.58278 8.17136 -0.005551 -0.008614 -0.000668
7.79314 7.37853 5.74345 0.000249 0.003162 -0.004609
6.14508 7.11213 5.65265 0.006219 0.002924 0.000258
3.98364 9.88359 10.45278 0.001005 0.004151 -0.002600
3.30882 8.81188 9.34979 0.010820 0.004680 0.013897
16.86367 7.67551 3.93961 0.005257 0.009929 0.029900
18.50565 7.14321 4.33484 0.018793 -0.009464 -0.038812
18.11636 5.78496 7.14320 0.045099 -0.085626 0.024499
15.02803 8.44865 6.25641 -0.008710 0.002021 -0.166423
15.49714 8.30150 7.93677 0.045634 -0.057727 0.165415
15.02792 6.86811 6.97886 0.141292 -0.254016 0.141255
14.86099 3.98423 3.93687 0.009057 -0.003086 0.001938
14.86228 5.52903 3.05545 -0.007913 0.000319 0.000167
14.52782 5.50332 4.79807 0.000445 -0.000936 0.002598
17.50670 3.51910 5.74071 0.003043 0.021404 -0.003019
17.46220 4.43812 2.28057 0.000829 0.000281 0.001632
19.95427 9.53340 8.09933 -0.019926 -0.000680 -0.038685
20.24500 10.10093 5.73875 -0.019047 -0.002271 -0.004477
18.19690 13.52430 9.04894 -0.002441 0.003326 -0.015753
18.53157 11.22416 9.87382 -0.007595 -0.016712 0.005806
16.61631 12.78649 6.22321 0.019846 -0.001120 -0.004054
18.61947 14.18115 6.37985 -0.008184 -0.027359 -0.011101
17.95409 11.64972 4.01408 -0.046451 -0.034792 -0.026504
19.39081 12.48854 4.10117 0.047009 0.013769 -0.007981
21.24805 11.93405 9.76310 -0.027988 0.044489 -0.018516
21.11531 13.46188 9.08697 -0.023496 -0.055780 0.037118
-----------------------------------------------------------------------------------
total drift: 0.004375 0.028181 -0.005745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2523590451 eV
energy without entropy= -383.2914498329 energy(sigma->0) = -383.26538931
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.676 1.523 0.018 2.217
4 0.672 1.493 0.013 2.178
5 0.676 1.526 0.018 2.219
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.973 0.327 1.974
9 0.675 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.669 0.970 0.342 1.981
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.911
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.238 1.893
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.951 0.010 4.203
20 1.245 2.946 0.011 4.202
21 1.245 2.950 0.011 4.206
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.163 0.002 0.000 0.166
39 0.164 0.002 0.000 0.166
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 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.165 0.002 0.000 0.168
56 0.162 0.002 0.000 0.165
57 0.162 0.002 0.000 0.165
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 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.85 3.06 92.02
total amount of memory used by VASP MPI-rank0 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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): 314.381
User time (sec): 310.046
System time (sec): 4.335
Elapsed time (sec): 314.447
Maximum memory used (kb): 2891912.
Average memory used (kb): N/A
Minor page faults: 240552
Major page faults: 0
Voluntary context switches: 3438