./iterations/neb0_image06_iter6_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 00:28:48
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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.521 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.389 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.606 0.635 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.286 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.455 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.630 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 72 1.01 71 1.01 15 1.73
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.366 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.487 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.421 0.418- 5 1.09
56 0.518 0.411 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.01
72 0.706 0.668 0.606- 30 1.01
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)
0.358499190 0.535758180 0.422994810
0.371090680 0.426789150 0.569419040
0.462477400 0.520995470 0.412364080
0.583465950 0.346911290 0.308911800
0.519766700 0.388539830 0.462721510
0.506618590 0.247208870 0.267345390
0.339442370 0.502764350 0.534024510
0.413606890 0.578183130 0.418699140
0.234223190 0.486354290 0.556673440
0.178529440 0.403320710 0.679990680
0.230156710 0.337647480 0.524179820
0.578736570 0.380344700 0.425980260
0.567518940 0.257836600 0.290960740
0.645084830 0.500327690 0.459578520
0.635949380 0.609039600 0.596942210
0.605673340 0.635092170 0.407443980
0.342712640 0.562997130 0.609275500
0.286499210 0.480718620 0.526094210
0.415342780 0.622278640 0.513914400
0.414008870 0.628879760 0.330893820
0.607397920 0.331361830 0.493930860
0.601297960 0.455473840 0.430863520
0.582761730 0.219170470 0.385247710
0.597231160 0.220854920 0.211077380
0.214561670 0.407655890 0.588131260
0.231378070 0.349980780 0.410552150
0.131008390 0.451633740 0.672804780
0.629533790 0.581392950 0.486582070
0.616661120 0.616008130 0.297794630
0.688922010 0.628844730 0.633177660
0.358044190 0.495328540 0.372936590
0.333566080 0.572907160 0.400969590
0.366489000 0.595168510 0.596222810
0.367767180 0.385785400 0.520923450
0.358420390 0.408724240 0.633920780
0.406808490 0.437762920 0.577709820
0.494528030 0.547941700 0.411805280
0.461238440 0.489978950 0.351695770
0.463445590 0.486878790 0.469740210
0.440580680 0.651609060 0.524140760
0.442394930 0.637601590 0.302264160
0.228426340 0.532024190 0.634688950
0.208691400 0.512930290 0.478982940
0.165640670 0.331614830 0.688114690
0.201564820 0.427657620 0.761873350
0.276081320 0.315963550 0.549086110
0.197028420 0.284238730 0.544469640
0.257807400 0.374015350 0.382637200
0.202906160 0.360685740 0.376576110
0.130822460 0.499227070 0.696566390
0.108345010 0.445700480 0.623031050
0.564050120 0.378675580 0.262931970
0.618798280 0.352050650 0.289308850
0.605774040 0.284262340 0.476425840
0.500827700 0.421189280 0.418031170
0.518256850 0.410541040 0.529815520
0.502696010 0.340024230 0.464961020
0.497286230 0.194106510 0.262708240
0.497374820 0.271376830 0.203977260
0.486201990 0.270114280 0.320098810
0.585474430 0.170837770 0.383010800
0.584028520 0.216809430 0.152386580
0.667083120 0.471546180 0.540232050
0.676787880 0.499937090 0.382920130
0.608530820 0.671203160 0.603684230
0.619681520 0.556073450 0.658840640
0.555911690 0.634199720 0.415267880
0.622616940 0.703901340 0.425758360
0.600385950 0.577236760 0.267924290
0.648416270 0.619351910 0.273665190
0.710153140 0.591719710 0.651103020
0.705741160 0.667859390 0.606108950
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)
0.35849919 0.53575818 0.42299481
0.37109068 0.42678915 0.56941904
0.46247740 0.52099547 0.41236408
0.58346595 0.34691129 0.30891180
0.51976670 0.38853983 0.46272151
0.50661859 0.24720887 0.26734539
0.33944237 0.50276435 0.53402451
0.41360689 0.57818313 0.41869914
0.23422319 0.48635429 0.55667344
0.17852944 0.40332071 0.67999068
0.23015671 0.33764748 0.52417982
0.57873657 0.38034470 0.42598026
0.56751894 0.25783660 0.29096074
0.64508483 0.50032769 0.45957852
0.63594938 0.60903960 0.59694221
0.60567334 0.63509217 0.40744398
0.34271264 0.56299713 0.60927550
0.28649921 0.48071862 0.52609421
0.41534278 0.62227864 0.51391440
0.41400887 0.62887976 0.33089382
0.60739792 0.33136183 0.49393086
0.60129796 0.45547384 0.43086352
0.58276173 0.21917047 0.38524771
0.59723116 0.22085492 0.21107738
0.21456167 0.40765589 0.58813126
0.23137807 0.34998078 0.41055215
0.13100839 0.45163374 0.67280478
0.62953379 0.58139295 0.48658207
0.61666112 0.61600813 0.29779463
0.68892201 0.62884473 0.63317766
0.35804419 0.49532854 0.37293659
0.33356608 0.57290716 0.40096959
0.36648900 0.59516851 0.59622281
0.36776718 0.38578540 0.52092345
0.35842039 0.40872424 0.63392078
0.40680849 0.43776292 0.57770982
0.49452803 0.54794170 0.41180528
0.46123844 0.48997895 0.35169577
0.46344559 0.48687879 0.46974021
0.44058068 0.65160906 0.52414076
0.44239493 0.63760159 0.30226416
0.22842634 0.53202419 0.63468895
0.20869140 0.51293029 0.47898294
0.16564067 0.33161483 0.68811469
0.20156482 0.42765762 0.76187335
0.27608132 0.31596355 0.54908611
0.19702842 0.28423873 0.54446964
0.25780740 0.37401535 0.38263720
0.20290616 0.36068574 0.37657611
0.13082246 0.49922707 0.69656639
0.10834501 0.44570048 0.62303105
0.56405012 0.37867558 0.26293197
0.61879828 0.35205065 0.28930885
0.60577404 0.28426234 0.47642584
0.50082770 0.42118928 0.41803117
0.51825685 0.41054104 0.52981552
0.50269601 0.34002423 0.46496102
0.49728623 0.19410651 0.26270824
0.49737482 0.27137683 0.20397726
0.48620199 0.27011428 0.32009881
0.58547443 0.17083777 0.38301080
0.58402852 0.21680943 0.15238658
0.66708312 0.47154618 0.54023205
0.67678788 0.49993709 0.38292013
0.60853082 0.67120316 0.60368423
0.61968152 0.55607345 0.65884064
0.55591169 0.63419972 0.41526788
0.62261694 0.70390134 0.42575836
0.60038595 0.57723676 0.26792429
0.64841627 0.61935191 0.27366519
0.71015314 0.59171971 0.65110302
0.70574116 0.66785939 0.60610895
position of ions in cartesian coordinates (Angst):
10.75497570 10.71516360 6.34492215
11.13272040 8.53578300 8.54128560
13.87432200 10.41990940 6.18546120
17.50397850 6.93822580 4.63367700
15.59300100 7.77079660 6.94082265
15.19855770 4.94417740 4.01018085
10.18327110 10.05528700 8.01036765
12.40820670 11.56366260 6.28048710
7.02669570 9.72708580 8.35010160
5.35588320 8.06641420 10.19986020
6.90470130 6.75294960 7.86269730
17.36209710 7.60689400 6.38970390
17.02556820 5.15673200 4.36441110
19.35254490 10.00655380 6.89367780
19.07848140 12.18079200 8.95413315
18.17020020 12.70184340 6.11165970
10.28137920 11.25994260 9.13913250
8.59497630 9.61437240 7.89141315
12.46028340 12.44557280 7.70871600
12.42026610 12.57759520 4.96340730
18.22193760 6.62723660 7.40896290
18.03893880 9.10947680 6.46295280
17.48285190 4.38340940 5.77871565
17.91693480 4.41709840 3.16616070
6.43685010 8.15311780 8.82196890
6.94134210 6.99961560 6.15828225
3.93025170 9.03267480 10.09207170
18.88601370 11.62785900 7.29873105
18.49983360 12.32016260 4.46691945
20.66766030 12.57689460 9.49766490
10.74132570 9.90657080 5.59404885
10.00698240 11.45814320 6.01454385
10.99467000 11.90337020 8.94334215
11.03301540 7.71570800 7.81385175
10.75261170 8.17448480 9.50881170
12.20425470 8.75525840 8.66564730
14.83584090 10.95883400 6.17707920
13.83715320 9.79957900 5.27543655
13.90336770 9.73757580 7.04610315
13.21742040 13.03218120 7.86211140
13.27184790 12.75203180 4.53396240
6.85279020 10.64048380 9.52033425
6.26074200 10.25860580 7.18474410
4.96922010 6.63229660 10.32172035
6.04694460 8.55315240 11.42810025
8.28243960 6.31927100 8.23629165
5.91085260 5.68477460 8.16704460
7.73422200 7.48030700 5.73955800
6.08718480 7.21371480 5.64864165
3.92467380 9.98454140 10.44849585
3.25035030 8.91400960 9.34546575
16.92150360 7.57351160 3.94397955
18.56394840 7.04101300 4.33963275
18.17322120 5.68524680 7.14638760
15.02483100 8.42378560 6.27046755
15.54770550 8.21082080 7.94723280
15.08088030 6.80048460 6.97441530
14.91858690 3.88213020 3.94062360
14.92124460 5.42753660 3.05965890
14.58605970 5.40228560 4.80148215
17.56423290 3.41675540 5.74516200
17.52085560 4.33618860 2.28579870
20.01249360 9.43092360 8.10348075
20.30363640 9.99874180 5.74380195
18.25592460 13.42406320 9.05526345
18.59044560 11.12146900 9.88260960
16.67735070 12.68399440 6.22901820
18.67850820 14.07802680 6.38637540
18.01157850 11.54473520 4.01886435
19.45248810 12.38703820 4.10497785
21.30459420 11.83439420 9.76654530
21.17223480 13.35718780 9.09163425
--------------------------------------------------------------------------------------------------------
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 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2398
Maximum index for augmentation-charges 4250 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1621068E+04 (-0.4228381E+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 = 15288.81853186
-Hartree energ DENC = -20805.40582772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00035158
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02253533
eigenvalues EBANDS = -932.21749603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.06804720 eV
energy without entropy = 1621.04551187 energy(sigma->0) = 1621.06053542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319543E+04 (-0.1241191E+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 = 15288.81853186
-Hartree energ DENC = -20805.40582772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00035158
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01092087
eigenvalues EBANDS = -2251.72716242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.52492461 eV
energy without entropy = 301.53584548 energy(sigma->0) = 301.52856490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6592999E+03 (-0.6546856E+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 = 15288.81853186
-Hartree energ DENC = -20805.40582772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00035158
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01306562
eigenvalues EBANDS = -2911.05102555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.77495203 eV
energy without entropy = -357.78801765 energy(sigma->0) = -357.77930724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7544074E+02 (-0.7516505E+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 = 15288.81853186
-Hartree energ DENC = -20805.40582772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00035158
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027786
eigenvalues EBANDS = -2986.50898153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21569577 eV
energy without entropy = -433.24597363 energy(sigma->0) = -433.22578839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1694536E+01 (-0.1692088E+01)
number of electron 184.0000021 magnetization
augmentation part 8.2964798 magnetization
Broyden mixing:
rms(total) = 0.42689E+01 rms(broyden)= 0.42663E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -20805.40582772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00035158
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049596
eigenvalues EBANDS = -2988.20373548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91023162 eV
energy without entropy = -434.94072758 energy(sigma->0) = -434.92039694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4601338E+02 (-0.1506173E+02)
number of electron 184.0000017 magnetization
augmentation part 6.3973405 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20854E+01
rms(prec ) = 0.21240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21231.97202145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33255599
PAW double counting = 10133.93755137 -9988.45938421
entropy T*S EENTRO = 0.04153759
eigenvalues EBANDS = -2535.83733243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89685568 eV
energy without entropy = -388.93839327 energy(sigma->0) = -388.91070154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3487236E+01 (-0.1254427E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1040358 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21371.70026743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51535034
PAW double counting = 15049.23417248 -14904.47437880
entropy T*S EENTRO = 0.04132151
eigenvalues EBANDS = -2400.08605498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.40961942 eV
energy without entropy = -385.45094093 energy(sigma->0) = -385.42339326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1435304E+01 (-0.2455819E+00)
number of electron 184.0000018 magnetization
augmentation part 6.2000468 magnetization
Broyden mixing:
rms(total) = 0.42936E+00 rms(broyden)= 0.42930E+00
rms(prec ) = 0.44787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.2693 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21442.55732791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50219827
PAW double counting = 17296.06503766 -17151.52028124
entropy T*S EENTRO = 0.02544098
eigenvalues EBANDS = -2331.54962100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97431579 eV
energy without entropy = -383.99975676 energy(sigma->0) = -383.98279611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5511406E+00 (-0.7328065E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1709034 magnetization
Broyden mixing:
rms(total) = 0.98318E-01 rms(broyden)= 0.98230E-01
rms(prec ) = 0.11745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
2.2907 1.0093 1.0093 1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21522.49736902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65991470
PAW double counting = 18969.48003404 -18825.23841637
entropy T*S EENTRO = 0.02002080
eigenvalues EBANDS = -2254.90759677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42317516 eV
energy without entropy = -383.44319597 energy(sigma->0) = -383.42984876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5874059E-01 (-0.1164069E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1578950 magnetization
Broyden mixing:
rms(total) = 0.83226E-01 rms(broyden)= 0.83141E-01
rms(prec ) = 0.98804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.2403 1.3429 1.0445 1.0445 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21542.67625255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23186672
PAW double counting = 19045.23241378 -18900.95080930
entropy T*S EENTRO = 0.04073491
eigenvalues EBANDS = -2235.30262558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36443457 eV
energy without entropy = -383.40516948 energy(sigma->0) = -383.37801287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1042271E-01 (-0.2723248E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1576425 magnetization
Broyden mixing:
rms(total) = 0.10716E+00 rms(broyden)= 0.10683E+00
rms(prec ) = 0.12386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.1718 1.6484 1.0811 1.0811 0.7662 0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21554.76649569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43253631
PAW double counting = 19028.59633763 -18884.25549964
entropy T*S EENTRO = 0.03925905
eigenvalues EBANDS = -2223.46038698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35401186 eV
energy without entropy = -383.39327091 energy(sigma->0) = -383.36709821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2426135E-01 (-0.1819069E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1583868 magnetization
Broyden mixing:
rms(total) = 0.67632E-01 rms(broyden)= 0.67250E-01
rms(prec ) = 0.79334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.2206 1.5297 1.1213 1.1213 0.8931 0.3917 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21563.37303587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60181534
PAW double counting = 19025.36678928 -18880.99599191
entropy T*S EENTRO = 0.04079104
eigenvalues EBANDS = -2215.03035585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32975051 eV
energy without entropy = -383.37054156 energy(sigma->0) = -383.34334753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4398485E-02 (-0.6139311E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1567384 magnetization
Broyden mixing:
rms(total) = 0.38842E-01 rms(broyden)= 0.38652E-01
rms(prec ) = 0.52255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.4645 2.4645 1.0671 1.0671 0.9641 0.9641 0.3663 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21567.82243963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69639841
PAW double counting = 19032.71029832 -18888.33307497
entropy T*S EENTRO = 0.03849779
eigenvalues EBANDS = -2210.67526940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32535203 eV
energy without entropy = -383.36384982 energy(sigma->0) = -383.33818462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9916715E-02 (-0.2576684E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1547813 magnetization
Broyden mixing:
rms(total) = 0.21785E-01 rms(broyden)= 0.21752E-01
rms(prec ) = 0.31195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.7984 2.6097 1.0972 1.0972 0.9547 0.9252 0.9252 0.3477 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21588.91021008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06914816
PAW double counting = 19011.67886783 -18867.24668084
entropy T*S EENTRO = 0.03824789
eigenvalues EBANDS = -2190.00504573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31543531 eV
energy without entropy = -383.35368320 energy(sigma->0) = -383.32818461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3606137E-02 (-0.8271194E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1517512 magnetization
Broyden mixing:
rms(total) = 0.24676E-01 rms(broyden)= 0.24662E-01
rms(prec ) = 0.31217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
3.1733 2.5545 1.1991 1.1991 1.0333 1.0333 0.9075 0.7598 0.3596 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21598.30313528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20782867
PAW double counting = 19000.53943347 -18856.09519555
entropy T*S EENTRO = 0.03775327
eigenvalues EBANDS = -2180.76596349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31904145 eV
energy without entropy = -383.35679472 energy(sigma->0) = -383.33162587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1145232E-01 (-0.7743298E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1521475 magnetization
Broyden mixing:
rms(total) = 0.13713E-01 rms(broyden)= 0.13572E-01
rms(prec ) = 0.18121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
3.8542 2.4318 1.9738 1.1660 1.1660 0.9884 0.9884 0.8334 0.7490 0.3601
0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21607.16252624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27647976
PAW double counting = 18974.75063958 -18830.29501672
entropy T*S EENTRO = 0.03931611
eigenvalues EBANDS = -2171.99962371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33049377 eV
energy without entropy = -383.36980988 energy(sigma->0) = -383.34359914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1236442E-01 (-0.3988474E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1512790 magnetization
Broyden mixing:
rms(total) = 0.10542E-01 rms(broyden)= 0.10531E-01
rms(prec ) = 0.12997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
4.5674 2.4726 2.3428 1.0562 1.0562 1.1335 1.1335 1.0061 0.7394 0.7394
0.3596 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21615.69250439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35477435
PAW double counting = 18966.90352962 -18822.44721561
entropy T*S EENTRO = 0.03943547
eigenvalues EBANDS = -2163.56111509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34285819 eV
energy without entropy = -383.38229366 energy(sigma->0) = -383.35600335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8483086E-02 (-0.1387730E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1508849 magnetization
Broyden mixing:
rms(total) = 0.98865E-02 rms(broyden)= 0.98852E-02
rms(prec ) = 0.11487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
4.9298 2.4833 2.4833 1.2898 1.2898 1.0954 1.0074 1.0074 0.8331 0.7850
0.7850 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21619.50594601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37056900
PAW double counting = 18963.22283601 -18818.76589667
entropy T*S EENTRO = 0.03935077
eigenvalues EBANDS = -2159.77249184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35134128 eV
energy without entropy = -383.39069205 energy(sigma->0) = -383.36445820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8013237E-02 (-0.1069312E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1509464 magnetization
Broyden mixing:
rms(total) = 0.36354E-02 rms(broyden)= 0.35769E-02
rms(prec ) = 0.47359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
5.9191 2.6904 2.4374 1.3485 1.3485 1.0769 1.0769 1.0763 0.9392 0.9392
0.7935 0.7935 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21621.41799067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36957775
PAW double counting = 18969.36568167 -18824.90772678
entropy T*S EENTRO = 0.03874793
eigenvalues EBANDS = -2157.86788188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35935451 eV
energy without entropy = -383.39810244 energy(sigma->0) = -383.37227049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5174721E-02 (-0.2668663E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1510013 magnetization
Broyden mixing:
rms(total) = 0.32579E-02 rms(broyden)= 0.32513E-02
rms(prec ) = 0.39801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
6.2940 2.8519 2.3243 1.6228 1.3367 1.3367 1.1466 1.1466 0.9711 0.9711
0.8107 0.7574 0.7574 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21622.73470351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36726934
PAW double counting = 18970.53122750 -18826.07148196
entropy T*S EENTRO = 0.03873209
eigenvalues EBANDS = -2156.55581015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36452923 eV
energy without entropy = -383.40326132 energy(sigma->0) = -383.37743993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4532994E-02 (-0.2427608E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1509063 magnetization
Broyden mixing:
rms(total) = 0.17377E-02 rms(broyden)= 0.17277E-02
rms(prec ) = 0.22824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
7.3258 3.6349 2.3133 2.3133 1.2025 1.2025 1.1934 1.1934 0.9961 0.9961
0.9041 0.9041 0.7681 0.7681 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.24360716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36063893
PAW double counting = 18972.93893685 -18828.47893343
entropy T*S EENTRO = 0.03893439
eigenvalues EBANDS = -2156.04526927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36906223 eV
energy without entropy = -383.40799662 energy(sigma->0) = -383.38204036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3536344E-02 (-0.2014759E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1507788 magnetization
Broyden mixing:
rms(total) = 0.11489E-02 rms(broyden)= 0.11470E-02
rms(prec ) = 0.13949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
7.5989 3.8244 2.3490 2.3490 1.3170 1.3170 1.1765 1.1574 1.1574 1.0105
1.0105 0.9036 0.9036 0.7571 0.7571 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.72161294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35512750
PAW double counting = 18976.05296332 -18831.59322107
entropy T*S EENTRO = 0.03882868
eigenvalues EBANDS = -2155.56492151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37259857 eV
energy without entropy = -383.41142725 energy(sigma->0) = -383.38554146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1149680E-02 (-0.5992670E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1508047 magnetization
Broyden mixing:
rms(total) = 0.10604E-02 rms(broyden)= 0.10574E-02
rms(prec ) = 0.12450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
8.0263 4.3685 2.5146 2.5146 1.4694 1.4694 1.0983 1.0983 1.1864 0.9977
0.9977 1.0029 1.0029 0.8487 0.7587 0.7587 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.76010543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35294076
PAW double counting = 18975.05636958 -18830.59636198
entropy T*S EENTRO = 0.03878949
eigenvalues EBANDS = -2155.52561813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37374825 eV
energy without entropy = -383.41253774 energy(sigma->0) = -383.38667808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.7852333E-03 (-0.3294708E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1508027 magnetization
Broyden mixing:
rms(total) = 0.42160E-03 rms(broyden)= 0.41933E-03
rms(prec ) = 0.52573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7449
8.3788 4.7054 2.6546 2.6546 1.5095 1.5095 1.1565 1.1565 1.2509 0.9883
0.9883 1.0761 1.0761 0.8986 0.8986 0.7652 0.7652 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.77467756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35104919
PAW double counting = 18974.35937360 -18829.89936571
entropy T*S EENTRO = 0.03884192
eigenvalues EBANDS = -2155.50999238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37453348 eV
energy without entropy = -383.41337540 energy(sigma->0) = -383.38748079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3158893E-03 (-0.1076071E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1507775 magnetization
Broyden mixing:
rms(total) = 0.31338E-03 rms(broyden)= 0.31269E-03
rms(prec ) = 0.37781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
8.5776 5.2647 2.9030 2.5665 1.9921 1.3904 1.3904 1.0855 1.0855 0.3598
0.3598 1.0037 1.0037 1.1648 1.1648 0.9208 0.9208 0.9068 0.7631 0.7631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.79311858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35117485
PAW double counting = 18973.93496514 -18829.47494975
entropy T*S EENTRO = 0.03885204
eigenvalues EBANDS = -2155.49201052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37484937 eV
energy without entropy = -383.41370141 energy(sigma->0) = -383.38780005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1658709E-03 (-0.6907972E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1507716 magnetization
Broyden mixing:
rms(total) = 0.30355E-03 rms(broyden)= 0.30327E-03
rms(prec ) = 0.34604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
8.7131 5.4095 3.1561 2.4827 1.9128 1.9128 1.1545 1.1545 1.3279 1.3279
0.3598 0.3598 1.1102 1.1102 0.9982 0.9982 0.9221 0.9221 0.9162 0.7629
0.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.78884617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35096484
PAW double counting = 18973.78709110 -18829.32717361
entropy T*S EENTRO = 0.03885940
eigenvalues EBANDS = -2155.49614826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37501524 eV
energy without entropy = -383.41387464 energy(sigma->0) = -383.38796838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8371473E-04 (-0.4123111E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1507701 magnetization
Broyden mixing:
rms(total) = 0.11271E-03 rms(broyden)= 0.11126E-03
rms(prec ) = 0.14090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
8.7421 5.7352 3.4767 2.4531 2.4531 1.8741 1.1389 1.1389 1.3837 1.3837
0.3598 0.3598 1.1609 1.1609 1.0103 1.0103 0.7625 0.7625 0.9142 0.9142
0.9184 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.79815704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35117015
PAW double counting = 18973.78641035 -18829.32651764
entropy T*S EENTRO = 0.03884460
eigenvalues EBANDS = -2155.48708683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37509896 eV
energy without entropy = -383.41394356 energy(sigma->0) = -383.38804716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4025228E-04 (-0.2237011E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1507673 magnetization
Broyden mixing:
rms(total) = 0.19468E-03 rms(broyden)= 0.19448E-03
rms(prec ) = 0.20964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7854
8.7344 5.8399 3.5108 2.5098 2.5098 1.7010 1.1492 1.1492 1.3544 1.3544
1.1759 1.1759 0.3598 0.3598 0.9814 0.9814 0.9917 0.9917 0.9232 0.9232
0.8581 0.7642 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.79645481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35116343
PAW double counting = 18973.80485846 -18829.34499803
entropy T*S EENTRO = 0.03883918
eigenvalues EBANDS = -2155.48878489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37513921 eV
energy without entropy = -383.41397839 energy(sigma->0) = -383.38808560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8281484E-05 (-0.6270730E-07)
number of electron 184.0000018 magnetization
augmentation part 6.1507673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.81853186
-Hartree energ DENC = -21623.79690975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35120599
PAW double counting = 18973.82392143 -18829.36407324
entropy T*S EENTRO = 0.03884433
eigenvalues EBANDS = -2155.48837372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37514749 eV
energy without entropy = -383.41399182 energy(sigma->0) = -383.38809560
--------------------------------------------------------------------------------------------------------
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 -57.6096 2 -57.5343 3 -57.9063 4 -57.7111 5 -57.5526
6 -58.0410 7 -93.1806 8 -93.4485 9 -93.2794 10 -92.9994
11 -92.9524 12 -93.2308 13 -93.6057 14 -93.3171 15 -93.0468
16 -93.2078 17 -79.4847 18 -79.9173 19 -80.4031 20 -80.1483
21 -79.5479 22 -79.9432 23 -80.5153 24 -80.2981 25 -72.1620
26 -72.3446 27 -72.4884 28 -72.1810 29 -72.7002 30 -72.3729
31 -41.7157 32 -41.6364 33 -43.5366 34 -41.3461 35 -41.2910
36 -41.3767 37 -41.7409 38 -41.8149 39 -41.7341 40 -44.7531
41 -44.5765 42 -40.0360 43 -39.9372 44 -40.0035 45 -40.0004
46 -39.9105 47 -39.9871 48 -43.0563 49 -43.0737 50 -43.1851
51 -43.2005 52 -41.8416 53 -41.7398 54 -43.6339 55 -41.5126
56 -41.4381 57 -41.4842 58 -41.8244 59 -41.8777 60 -41.8119
61 -44.8255 62 -44.7370 63 -40.0817 64 -40.0456 65 -40.1114
66 -40.0824 67 -40.1719 68 -40.1840 69 -43.3701 70 -43.3326
71 -43.1333 72 -43.1514
E-fermi : -5.3364 XC(G=0): -1.0348 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0771 2.00000
2 -24.9192 2.00000
3 -24.5160 2.00000
4 -24.4119 2.00000
5 -24.2682 2.00000
6 -24.2127 2.00000
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12 -20.4886 2.00000
13 -19.8262 2.00000
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15 -17.3776 2.00000
16 -17.2783 2.00000
17 -16.9063 2.00000
18 -16.7342 2.00000
19 -16.4470 2.00000
20 -16.3277 2.00000
21 -13.7610 2.00000
22 -13.7352 2.00000
23 -13.4762 2.00000
24 -13.3350 2.00000
25 -13.0440 2.00000
26 -12.9638 2.00000
27 -12.5495 2.00000
28 -12.4242 2.00000
29 -12.4145 2.00000
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32 -11.7582 2.00000
33 -11.7463 2.00000
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84 -6.6219 2.00000
85 -6.2922 2.00000
86 -6.2515 2.00000
87 -6.0444 2.00001
88 -6.0234 2.00001
89 -5.8680 2.00111
90 -5.5632 2.06807
91 -5.5220 2.03202
92 -5.4706 1.89878
93 -0.9559 -0.00000
94 -0.7088 -0.00000
95 -0.5826 -0.00000
96 -0.4649 -0.00000
97 -0.2911 -0.00000
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105 0.2924 0.00000
106 0.3460 0.00000
107 0.4090 0.00000
108 0.4248 0.00000
109 0.4797 0.00000
110 0.5029 0.00000
111 0.5338 0.00000
112 0.5690 0.00000
113 0.6206 0.00000
114 0.6652 0.00000
115 0.7110 0.00000
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118 0.7716 0.00000
119 0.8164 0.00000
120 0.8442 0.00000
121 0.8606 0.00000
122 0.8862 0.00000
123 0.9112 0.00000
124 0.9267 0.00000
125 0.9861 0.00000
126 1.0194 0.00000
127 1.0522 0.00000
128 1.0709 0.00000
129 1.0926 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.019 -0.193 -0.113 0.002 -0.030 -0.017
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0.019 -0.013 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.113 0.083 0.004 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3093.15651 5676.20806 6519.44177 1108.44796 1086.27917 -963.55099
Hartree 5159.29270 7701.62076 8762.86769 888.35561 922.50057 -918.03083
E(xc) -724.23698 -723.71113 -724.30833 0.63763 0.39823 0.01819
Local -10233.39477-15339.95886-17287.08115 -1954.63318 -1995.59886 1894.00265
n-local -63.47325 -63.75248 -66.28684 0.31319 0.60926 0.96486
augment 10.06745 9.30814 11.90900 -2.13859 -0.59329 -0.49377
Kinetic 2735.23623 2717.98928 2759.50675 -42.09560 -13.67975 -12.69771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5893757 -9.5334801 -11.1883669 -1.1129852 -0.0846632 0.2124112
in kB -1.8851175 -1.6971473 -1.9917498 -0.1981333 -0.0150717 0.0378134
external PRESSURE = -1.8580049 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.426E+02 0.221E+02 0.924E+02 -.313E-12 0.142E-12 0.959E-13 0.426E+02 -.221E+02 -.923E+02 -.211E-02 -.190E-02 -.432E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75498 10.71516 6.34492 -0.010367 0.009300 -0.005273
11.13272 8.53578 8.54129 0.004193 -0.000899 -0.000463
13.87432 10.41991 6.18546 -0.003263 0.074730 -0.005383
17.50398 6.93823 4.63368 0.006948 0.011561 -0.005315
15.59300 7.77080 6.94082 0.043293 -0.100787 -0.024338
15.19856 4.94418 4.01018 0.002616 0.007171 -0.001899
10.18327 10.05529 8.01037 -0.046067 -0.023127 -0.003471
12.40821 11.56366 6.28049 -0.071015 0.067251 -0.015514
7.02670 9.72709 8.35010 -0.058892 -0.010199 0.015764
5.35588 8.06641 10.19986 -0.000792 0.005795 -0.009464
6.90470 6.75295 7.86270 -0.007938 0.010404 -0.005250
17.36210 7.60689 6.38970 0.078176 -0.090159 0.012518
17.02557 5.15673 4.36441 -0.000285 -0.010586 0.001672
19.35254 10.00655 6.89368 -0.028654 -0.047016 0.021475
19.07848 12.18079 8.95413 0.150487 0.050153 0.093311
18.17020 12.70184 6.11166 -0.041303 0.017807 0.150821
10.28138 11.25994 9.13913 0.012310 0.009208 0.004096
8.59498 9.61437 7.89141 0.095688 0.002311 -0.012884
12.46028 12.44557 7.70872 -0.022534 0.016890 0.024248
12.42027 12.57760 4.96341 -0.047393 0.070323 -0.039387
18.22194 6.62724 7.40896 0.061105 0.000184 0.009015
18.03894 9.10948 6.46295 0.034833 0.051615 0.004951
17.48285 4.38341 5.77872 -0.012996 0.010125 -0.005949
17.91693 4.41710 3.16616 0.009989 0.013115 0.018817
6.43685 8.15312 8.82197 0.001450 0.001588 0.001035
6.94134 6.99962 6.15828 0.006404 -0.011705 0.002863
3.93025 9.03267 10.09207 0.006817 -0.004421 0.010822
18.88601 11.62786 7.29873 -0.035054 -0.005216 -0.088520
18.49983 12.32016 4.46692 0.119670 -0.128949 -0.174675
20.66766 12.57689 9.49766 -0.270392 -0.037092 0.013670
10.74133 9.90657 5.59405 0.004533 0.006585 0.004079
10.00698 11.45814 6.01454 -0.014358 -0.004974 -0.000318
10.99467 11.90337 8.94334 -0.006308 -0.005211 0.001193
11.03302 7.71571 7.81385 -0.001759 -0.000090 0.001940
10.75261 8.17448 9.50881 0.000004 -0.001409 0.000733
12.20425 8.75526 8.66565 -0.004372 -0.001329 -0.000996
14.83584 10.95883 6.17708 -0.028684 0.044393 0.003064
13.83715 9.79958 5.27544 -0.066944 0.065569 -0.005158
13.90337 9.73758 7.04610 -0.124507 0.151119 -0.003504
13.21742 13.03218 7.86211 0.009011 0.014382 0.000985
13.27185 12.75203 4.53396 0.004515 0.009507 0.003643
6.85279 10.64048 9.52033 0.003733 -0.000542 -0.005450
6.26074 10.25861 7.18474 0.003398 0.001738 -0.002263
4.96922 6.63230 10.32172 0.004297 -0.000128 0.003842
6.04694 8.55315 11.42810 0.004388 0.005171 0.004863
8.28244 6.31927 8.23629 0.002523 -0.001672 -0.002354
5.91085 5.68477 8.16704 -0.001990 -0.002106 0.001793
7.73422 7.48031 5.73956 -0.003066 -0.000060 0.000555
6.08718 7.21371 5.64864 -0.005668 0.003069 -0.001756
3.92467 9.98454 10.44850 0.001618 0.000804 -0.001893
3.25035 8.91401 9.34547 -0.001360 -0.001495 -0.003035
16.92150 7.57351 3.94398 0.003641 -0.001967 0.003289
18.56395 7.04101 4.33963 -0.003536 -0.000134 -0.001152
18.17322 5.68525 7.14639 0.007945 -0.025013 -0.001184
15.02483 8.42379 6.27047 0.132350 -0.159708 -0.036191
15.54771 8.21082 7.94723 0.022411 -0.013971 0.053721
15.08088 6.80048 6.97442 0.022343 -0.132211 0.036797
14.91859 3.88213 3.94062 0.003821 -0.005111 0.001783
14.92124 5.42754 3.05966 -0.004896 -0.003429 0.000297
14.58606 5.40229 4.80148 0.003115 -0.005236 0.003054
17.56423 3.41676 5.74516 0.007382 -0.006445 -0.003583
17.52086 4.33619 2.28580 -0.009353 -0.001580 -0.023192
20.01249 9.43092 8.10348 -0.002657 0.003408 -0.007744
20.30364 9.99874 5.74380 -0.002432 0.003412 -0.007949
18.25592 13.42406 9.05526 -0.006457 -0.008101 -0.016577
18.59045 11.12147 9.88261 -0.003816 0.000254 -0.026299
16.67735 12.68399 6.22902 0.001900 0.005657 -0.009349
18.67851 14.07803 6.38638 -0.000705 -0.001300 -0.018935
18.01158 11.54474 4.01886 0.030660 0.083341 0.039767
19.45249 12.38704 4.10498 -0.124804 -0.000146 0.050332
21.30459 11.83439 9.76655 0.083308 -0.079629 0.026414
21.17223 13.35719 9.09163 0.083743 0.105213 -0.050558
-----------------------------------------------------------------------------------
total drift: -0.011937 -0.011625 0.030055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3751474925 eV
energy without entropy= -383.4139918243 energy(sigma->0) = -383.38809560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.674 1.509 0.017 2.200
4 0.672 1.491 0.013 2.176
5 0.674 1.514 0.017 2.206
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.673 0.964 0.320 1.957
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.962 0.336 1.966
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.912
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.948 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.232 0.014 3.210
30 0.963 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 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 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 295.815
User time (sec): 291.856
System time (sec): 3.960
Elapsed time (sec): 295.857
Maximum memory used (kb): 2861784.
Average memory used (kb): N/A
Minor page faults: 230770
Major page faults: 0
Voluntary context switches: 3321