iterations/neb0_image06_iter27_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 02:21:27
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 0.426 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.584 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.520 0.387 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 3 1.86 1 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 0.337 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 1.66 5 1.86 4 1.89
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.501 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 1.72 28 1.76
16 0.605 0.635 0.408- 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 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.623 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.66
22 0.601 0.456 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 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 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 0.634- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.385 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 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 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.10
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 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 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.622 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 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)
0.358441280 0.535723790 0.422988020
0.371192860 0.426492120 0.569427300
0.462129160 0.522356190 0.411919370
0.583501670 0.347096900 0.308832850
0.520268850 0.386764750 0.463408500
0.506519820 0.247480750 0.267293540
0.339534060 0.502468810 0.534101030
0.413211130 0.579233280 0.418226540
0.234338770 0.486039670 0.556645000
0.178654770 0.403070590 0.680059500
0.230239770 0.337355260 0.524152280
0.579275060 0.379840340 0.426384380
0.567420560 0.258102690 0.290851710
0.644941120 0.500532870 0.459601860
0.635972950 0.609379170 0.596961470
0.605494470 0.635317070 0.407649580
0.342846950 0.562680830 0.609350370
0.286617700 0.480316630 0.526102740
0.415159840 0.622584250 0.514191170
0.413560590 0.629990650 0.330225380
0.608382660 0.331153010 0.494038910
0.601157670 0.455527360 0.430902340
0.582527610 0.219431750 0.385230260
0.597163180 0.221267880 0.210950120
0.214653560 0.407370650 0.588133780
0.231470640 0.349600440 0.410499220
0.131114120 0.451339820 0.672906680
0.629358950 0.581595320 0.486564970
0.616653660 0.615835350 0.298157140
0.688805140 0.629292920 0.633604260
0.358224950 0.495219470 0.372982720
0.333313720 0.572560060 0.400913010
0.366590480 0.594881530 0.596224140
0.367857310 0.385480870 0.520959280
0.358531080 0.408436260 0.633939550
0.406906020 0.437478730 0.577699880
0.494420170 0.548770120 0.411808820
0.460551080 0.490934530 0.351574550
0.462091980 0.488980800 0.470158820
0.440659770 0.651497360 0.524182190
0.442348230 0.637542740 0.302474330
0.228562490 0.531757740 0.634628710
0.208829110 0.512669970 0.478928480
0.165796300 0.331353760 0.688219700
0.201713990 0.427469190 0.761898230
0.276176320 0.315697840 0.549046580
0.197108810 0.283967230 0.544511400
0.257882250 0.373729000 0.382664320
0.202989910 0.360440060 0.376601820
0.130949080 0.498963170 0.696547710
0.108473560 0.445405020 0.623080830
0.563984290 0.378997300 0.263130190
0.618784130 0.352297050 0.289017420
0.605882150 0.284083350 0.476595480
0.502026190 0.418808620 0.416706590
0.518446170 0.409978930 0.529846190
0.503182260 0.338148800 0.466037160
0.497249030 0.194349160 0.262733610
0.497201360 0.271605830 0.203947240
0.486137690 0.270305450 0.320157950
0.585457350 0.171121520 0.382912520
0.583918030 0.217083490 0.152289080
0.666973240 0.471815890 0.540232580
0.676619020 0.500187290 0.382929620
0.608409620 0.671387680 0.603382900
0.619568800 0.556288770 0.658460630
0.555717300 0.634594950 0.415136460
0.622481560 0.704163110 0.425460920
0.600168310 0.577576140 0.267739560
0.648252070 0.619631190 0.273681050
0.710078410 0.592013220 0.651077540
0.705709790 0.668211980 0.606206300
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)
0.35844128 0.53572379 0.42298802
0.37119286 0.42649212 0.56942730
0.46212916 0.52235619 0.41191937
0.58350167 0.34709690 0.30883285
0.52026885 0.38676475 0.46340850
0.50651982 0.24748075 0.26729354
0.33953406 0.50246881 0.53410103
0.41321113 0.57923328 0.41822654
0.23433877 0.48603967 0.55664500
0.17865477 0.40307059 0.68005950
0.23023977 0.33735526 0.52415228
0.57927506 0.37984034 0.42638438
0.56742056 0.25810269 0.29085171
0.64494112 0.50053287 0.45960186
0.63597295 0.60937917 0.59696147
0.60549447 0.63531707 0.40764958
0.34284695 0.56268083 0.60935037
0.28661770 0.48031663 0.52610274
0.41515984 0.62258425 0.51419117
0.41356059 0.62999065 0.33022538
0.60838266 0.33115301 0.49403891
0.60115767 0.45552736 0.43090234
0.58252761 0.21943175 0.38523026
0.59716318 0.22126788 0.21095012
0.21465356 0.40737065 0.58813378
0.23147064 0.34960044 0.41049922
0.13111412 0.45133982 0.67290668
0.62935895 0.58159532 0.48656497
0.61665366 0.61583535 0.29815714
0.68880514 0.62929292 0.63360426
0.35822495 0.49521947 0.37298272
0.33331372 0.57256006 0.40091301
0.36659048 0.59488153 0.59622414
0.36785731 0.38548087 0.52095928
0.35853108 0.40843626 0.63393955
0.40690602 0.43747873 0.57769988
0.49442017 0.54877012 0.41180882
0.46055108 0.49093453 0.35157455
0.46209198 0.48898080 0.47015882
0.44065977 0.65149736 0.52418219
0.44234823 0.63754274 0.30247433
0.22856249 0.53175774 0.63462871
0.20882911 0.51266997 0.47892848
0.16579630 0.33135376 0.68821970
0.20171399 0.42746919 0.76189823
0.27617632 0.31569784 0.54904658
0.19710881 0.28396723 0.54451140
0.25788225 0.37372900 0.38266432
0.20298991 0.36044006 0.37660182
0.13094908 0.49896317 0.69654771
0.10847356 0.44540502 0.62308083
0.56398429 0.37899730 0.26313019
0.61878413 0.35229705 0.28901742
0.60588215 0.28408335 0.47659548
0.50202619 0.41880862 0.41670659
0.51844617 0.40997893 0.52984619
0.50318226 0.33814880 0.46603716
0.49724903 0.19434916 0.26273361
0.49720136 0.27160583 0.20394724
0.48613769 0.27030545 0.32015795
0.58545735 0.17112152 0.38291252
0.58391803 0.21708349 0.15228908
0.66697324 0.47181589 0.54023258
0.67661902 0.50018729 0.38292962
0.60840962 0.67138768 0.60338290
0.61956880 0.55628877 0.65846063
0.55571730 0.63459495 0.41513646
0.62248156 0.70416311 0.42546092
0.60016831 0.57757614 0.26773956
0.64825207 0.61963119 0.27368105
0.71007841 0.59201322 0.65107754
0.70570979 0.66821198 0.60620630
position of ions in cartesian coordinates (Angst):
10.75323840 10.71447580 6.34482030
11.13578580 8.52984240 8.54140950
13.86387480 10.44712380 6.17879055
17.50505010 6.94193800 4.63249275
15.60806550 7.73529500 6.95112750
15.19559460 4.94961500 4.00940310
10.18602180 10.04937620 8.01151545
12.39633390 11.58466560 6.27339810
7.03016310 9.72079340 8.34967500
5.35964310 8.06141180 10.20089250
6.90719310 6.74710520 7.86228420
17.37825180 7.59680680 6.39576570
17.02261680 5.16205380 4.36277565
19.34823360 10.01065740 6.89402790
19.07918850 12.18758340 8.95442205
18.16483410 12.70634140 6.11474370
10.28540850 11.25361660 9.14025555
8.59853100 9.60633260 7.89154110
12.45479520 12.45168500 7.71286755
12.40681770 12.59981300 4.95338070
18.25147980 6.62306020 7.41058365
18.03473010 9.11054720 6.46353510
17.47582830 4.38863500 5.77845390
17.91489540 4.42535760 3.16425180
6.43960680 8.14741300 8.82200670
6.94411920 6.99200880 6.15748830
3.93342360 9.02679640 10.09360020
18.88076850 11.63190640 7.29847455
18.49960980 12.31670700 4.47235710
20.66415420 12.58585840 9.50406390
10.74674850 9.90438940 5.59474080
9.99941160 11.45120120 6.01369515
10.99771440 11.89763060 8.94336210
11.03571930 7.70961740 7.81438920
10.75593240 8.16872520 9.50909325
12.20718060 8.74957460 8.66549820
14.83260510 10.97540240 6.17713230
13.81653240 9.81869060 5.27361825
13.86275940 9.77961600 7.05238230
13.21979310 13.02994720 7.86273285
13.27044690 12.75085480 4.53711495
6.85687470 10.63515480 9.51943065
6.26487330 10.25339940 7.18392720
4.97388900 6.62707520 10.32329550
6.05141970 8.54938380 11.42847345
8.28528960 6.31395680 8.23569870
5.91326430 5.67934460 8.16767100
7.73646750 7.47458000 5.73996480
6.08969730 7.20880120 5.64902730
3.92847240 9.97926340 10.44821565
3.25420680 8.90810040 9.34621245
16.91952870 7.57994600 3.94695285
18.56352390 7.04594100 4.33526130
18.17646450 5.68166700 7.14893220
15.06078570 8.37617240 6.25059885
15.55338510 8.19957860 7.94769285
15.09546780 6.76297600 6.99055740
14.91747090 3.88698320 3.94100415
14.91604080 5.43211660 3.05920860
14.58413070 5.40610900 4.80236925
17.56372050 3.42243040 5.74368780
17.51754090 4.34166980 2.28433620
20.00919720 9.43631780 8.10348870
20.29857060 10.00374580 5.74394430
18.25228860 13.42775360 9.05074350
18.58706400 11.12577540 9.87690945
16.67151900 12.69189900 6.22704690
18.67444680 14.08326220 6.38191380
18.00504930 11.55152280 4.01609340
19.44756210 12.39262380 4.10521575
21.30235230 11.84026440 9.76616310
21.17129370 13.36423960 9.09309450
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2399
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 : 306
total energy-change (2. order) : 0.1620306E+04 (-0.4228146E+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 = 15272.02817385
-Hartree energ DENC = -20789.42026992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93978152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01706209
eigenvalues EBANDS = -932.10901701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.30568272 eV
energy without entropy = 1620.28862063 energy(sigma->0) = 1620.29999535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319433E+04 (-0.1241070E+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 = 15272.02817385
-Hartree energ DENC = -20789.42026992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93978152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01287862
eigenvalues EBANDS = -2251.53770212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.87281415 eV
energy without entropy = 300.85993552 energy(sigma->0) = 300.86852127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6588788E+03 (-0.6548489E+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 = 15272.02817385
-Hartree energ DENC = -20789.42026992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93978152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01339610
eigenvalues EBANDS = -2910.41703320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.00599947 eV
energy without entropy = -358.01939556 energy(sigma->0) = -358.01046483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7520260E+02 (-0.7492809E+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 = 15272.02817385
-Hartree energ DENC = -20789.42026992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93978152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03028600
eigenvalues EBANDS = -2985.63652257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20859892 eV
energy without entropy = -433.23888492 energy(sigma->0) = -433.21869426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687579E+01 (-0.1685167E+01)
number of electron 184.0000000 magnetization
augmentation part 8.2906252 magnetization
Broyden mixing:
rms(total) = 0.42661E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -20789.42026992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93978152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03050810
eigenvalues EBANDS = -2987.32432353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89617778 eV
energy without entropy = -434.92668588 energy(sigma->0) = -434.90634715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4597335E+02 (-0.1505181E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3917424 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21215.67525234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26394950
PAW double counting = 10129.20396124 -9983.71610973
entropy T*S EENTRO = 0.04412877
eigenvalues EBANDS = -2535.31338279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92282591 eV
energy without entropy = -388.96695468 energy(sigma->0) = -388.93753550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3481575E+01 (-0.1256123E+01)
number of electron 183.9999998 magnetization
augmentation part 6.1012466 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21355.30713537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43906058
PAW double counting = 15036.40630627 -14891.63121937
entropy T*S EENTRO = 0.04601568
eigenvalues EBANDS = -2399.66415768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44125044 eV
energy without entropy = -385.48726612 energy(sigma->0) = -385.45658900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417914E+01 (-0.2725602E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1944697 magnetization
Broyden mixing:
rms(total) = 0.43237E+00 rms(broyden)= 0.43230E+00
rms(prec ) = 0.45072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.2529 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21425.80618374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41887112
PAW double counting = 17267.20116150 -17122.64444890
entropy T*S EENTRO = 0.02044823
eigenvalues EBANDS = -2331.48306441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02333676 eV
energy without entropy = -384.04378499 energy(sigma->0) = -384.03015283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5719944E+00 (-0.6135212E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1666800 magnetization
Broyden mixing:
rms(total) = 0.97740E-01 rms(broyden)= 0.97666E-01
rms(prec ) = 0.11714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
2.2870 1.0271 1.0271 1.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21505.04454251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53403458
PAW double counting = 18928.31030478 -18784.04910401
entropy T*S EENTRO = 0.03487088
eigenvalues EBANDS = -2255.50678556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45134239 eV
energy without entropy = -383.48621327 energy(sigma->0) = -383.46296602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5922489E-01 (-0.1505468E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1530980 magnetization
Broyden mixing:
rms(total) = 0.73604E-01 rms(broyden)= 0.73555E-01
rms(prec ) = 0.88199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.2385 1.3582 1.0295 1.0295 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21527.73870413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19174429
PAW double counting = 19028.25878607 -18883.95610931
entropy T*S EENTRO = 0.04286645
eigenvalues EBANDS = -2233.46058032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39211750 eV
energy without entropy = -383.43498396 energy(sigma->0) = -383.40640632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1546241E-01 (-0.2152748E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1524817 magnetization
Broyden mixing:
rms(total) = 0.55220E-01 rms(broyden)= 0.55156E-01
rms(prec ) = 0.70579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
2.1288 1.7511 1.1526 1.1526 0.8613 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21538.34297181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36844533
PAW double counting = 19007.27063141 -18862.91545880
entropy T*S EENTRO = 0.04194754
eigenvalues EBANDS = -2223.06912821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37665510 eV
energy without entropy = -383.41860263 energy(sigma->0) = -383.39063761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1169903E-01 (-0.9248422E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1537154 magnetization
Broyden mixing:
rms(total) = 0.45441E-01 rms(broyden)= 0.45294E-01
rms(prec ) = 0.57674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
2.3258 2.3258 1.1026 1.1026 0.9629 0.9629 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21552.90484627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63836846
PAW double counting = 19000.71694179 -18856.31204056
entropy T*S EENTRO = 0.04182271
eigenvalues EBANDS = -2208.81508165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36495606 eV
energy without entropy = -383.40677878 energy(sigma->0) = -383.37889697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1045399E-01 (-0.2795474E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1515904 magnetization
Broyden mixing:
rms(total) = 0.44804E-01 rms(broyden)= 0.44717E-01
rms(prec ) = 0.53909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
2.3161 2.3161 1.1610 1.1610 0.9525 0.9525 0.4174 0.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21567.39685458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91569386
PAW double counting = 19000.69742488 -18856.26109477
entropy T*S EENTRO = 0.04283512
eigenvalues EBANDS = -2194.62238602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35450207 eV
energy without entropy = -383.39733719 energy(sigma->0) = -383.36878044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9784483E-04 (-0.4244009E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1492401 magnetization
Broyden mixing:
rms(total) = 0.31472E-01 rms(broyden)= 0.31327E-01
rms(prec ) = 0.39963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
2.8598 2.6158 1.0829 1.0829 1.0650 1.0650 0.8003 0.4427 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21571.36196565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98041160
PAW double counting = 19000.43706723 -18855.99834966
entropy T*S EENTRO = 0.04284069
eigenvalues EBANDS = -2190.72428788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35440423 eV
energy without entropy = -383.39724492 energy(sigma->0) = -383.36868446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4372176E-02 (-0.1374154E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1478372 magnetization
Broyden mixing:
rms(total) = 0.37186E-01 rms(broyden)= 0.36993E-01
rms(prec ) = 0.43651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
3.1306 2.5394 1.0549 1.0549 1.1060 1.1060 0.9824 0.5309 0.5309 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21583.66154270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14136352
PAW double counting = 18972.99182019 -18828.52565082
entropy T*S EENTRO = 0.04003588
eigenvalues EBANDS = -2178.61468194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35877640 eV
energy without entropy = -383.39881228 energy(sigma->0) = -383.37212170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3870388E-02 (-0.4207965E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1478967 magnetization
Broyden mixing:
rms(total) = 0.18084E-01 rms(broyden)= 0.17848E-01
rms(prec ) = 0.23147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
3.3858 2.4324 1.5843 1.0342 1.0342 1.1803 1.1803 0.9475 0.5007 0.5007
0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21587.77540880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18296675
PAW double counting = 18965.03308863 -18820.56240470
entropy T*S EENTRO = 0.04144476
eigenvalues EBANDS = -2174.55221288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36264679 eV
energy without entropy = -383.40409155 energy(sigma->0) = -383.37646171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1475342E-01 (-0.4875693E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1466431 magnetization
Broyden mixing:
rms(total) = 0.86337E-02 rms(broyden)= 0.85877E-02
rms(prec ) = 0.12014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
4.3827 2.4867 2.2637 1.0042 1.0042 1.0907 1.0907 0.9576 0.9576 0.4949
0.4949 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21596.43775575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26082883
PAW double counting = 18960.43247794 -18815.96375551
entropy T*S EENTRO = 0.04016257
eigenvalues EBANDS = -2165.97923774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37740021 eV
energy without entropy = -383.41756278 energy(sigma->0) = -383.39078774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8284847E-02 (-0.2674023E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1463547 magnetization
Broyden mixing:
rms(total) = 0.68647E-02 rms(broyden)= 0.68619E-02
rms(prec ) = 0.86426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
4.9501 2.4848 2.2459 1.3546 1.1408 1.1408 1.0057 1.0057 0.9091 0.9091
0.4965 0.4965 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21602.16486506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29568304
PAW double counting = 18948.73271164 -18804.26048294
entropy T*S EENTRO = 0.03997390
eigenvalues EBANDS = -2160.29858508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38568506 eV
energy without entropy = -383.42565896 energy(sigma->0) = -383.39900969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8941648E-02 (-0.8970946E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1468104 magnetization
Broyden mixing:
rms(total) = 0.58837E-02 rms(broyden)= 0.58619E-02
rms(prec ) = 0.70895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
5.7726 2.7270 2.5479 1.4495 1.4495 0.9582 0.9582 1.0725 1.0725 0.9960
0.8574 0.4953 0.4953 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21604.52874261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29220362
PAW double counting = 18949.23039273 -18804.75568149
entropy T*S EENTRO = 0.04032221
eigenvalues EBANDS = -2157.94300061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39462671 eV
energy without entropy = -383.43494892 energy(sigma->0) = -383.40806744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7003800E-02 (-0.4183390E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1465443 magnetization
Broyden mixing:
rms(total) = 0.39462E-02 rms(broyden)= 0.39424E-02
rms(prec ) = 0.47077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
6.6798 2.9422 2.3482 1.9264 1.2818 1.2818 1.0729 1.0729 0.9386 0.9386
0.8718 0.8718 0.4960 0.4960 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21606.14209850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29172403
PAW double counting = 18954.21464711 -18809.74060839
entropy T*S EENTRO = 0.04011434
eigenvalues EBANDS = -2156.33528854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40163051 eV
energy without entropy = -383.44174485 energy(sigma->0) = -383.41500196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3935647E-02 (-0.1747669E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1466917 magnetization
Broyden mixing:
rms(total) = 0.23968E-02 rms(broyden)= 0.23919E-02
rms(prec ) = 0.28860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
7.0010 3.2396 2.2572 1.7832 1.7832 1.1987 1.1987 0.9999 0.9999 0.9879
0.9879 1.0263 0.8694 0.4958 0.4958 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21606.68584398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28336310
PAW double counting = 18955.21011951 -18810.73405221
entropy T*S EENTRO = 0.03996440
eigenvalues EBANDS = -2155.78899642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40556616 eV
energy without entropy = -383.44553055 energy(sigma->0) = -383.41888762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3038728E-02 (-0.1728126E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1464439 magnetization
Broyden mixing:
rms(total) = 0.29478E-02 rms(broyden)= 0.29301E-02
rms(prec ) = 0.33494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
7.6235 3.8498 2.2604 2.2604 1.6271 1.6271 0.9367 0.9367 1.1160 1.1160
1.0961 1.0961 0.8694 0.8694 0.4958 0.4958 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21606.91043730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27882057
PAW double counting = 18956.63538905 -18812.15966369
entropy T*S EENTRO = 0.03973210
eigenvalues EBANDS = -2155.56232506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40860488 eV
energy without entropy = -383.44833699 energy(sigma->0) = -383.42184892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1797971E-02 (-0.1048582E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1464097 magnetization
Broyden mixing:
rms(total) = 0.91610E-03 rms(broyden)= 0.90206E-03
rms(prec ) = 0.10436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6709
7.7147 4.2309 2.3758 2.3758 1.7487 1.3289 1.2013 1.0137 1.0137 1.0560
1.0560 0.9529 0.9529 0.8834 0.8834 0.4958 0.4958 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.02552123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27510266
PAW double counting = 18957.45456727 -18812.97880913
entropy T*S EENTRO = 0.03990324
eigenvalues EBANDS = -2155.44552511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41040285 eV
energy without entropy = -383.45030609 energy(sigma->0) = -383.42370393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4585695E-03 (-0.1789940E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1464011 magnetization
Broyden mixing:
rms(total) = 0.79916E-03 rms(broyden)= 0.79869E-03
rms(prec ) = 0.92389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
8.1286 4.6420 2.5676 2.5676 1.3260 1.3260 1.4867 1.4867 0.9506 0.9506
1.0870 1.0870 1.1227 0.8757 0.8757 0.8369 0.4958 0.4958 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.02577214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27411098
PAW double counting = 18957.48028669 -18813.00452557
entropy T*S EENTRO = 0.03984748
eigenvalues EBANDS = -2155.44468831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41086142 eV
energy without entropy = -383.45070891 energy(sigma->0) = -383.42414392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4259899E-03 (-0.2422416E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1464570 magnetization
Broyden mixing:
rms(total) = 0.10045E-02 rms(broyden)= 0.10038E-02
rms(prec ) = 0.11304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
8.3545 4.9030 2.6382 2.6382 1.7322 1.7322 1.1010 1.1010 1.1530 1.0521
1.0521 1.0386 1.0386 0.9622 0.9622 0.8325 0.8325 0.4958 0.4958 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.03130974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27303044
PAW double counting = 18956.92784542 -18812.45190986
entropy T*S EENTRO = 0.03982069
eigenvalues EBANDS = -2155.43864381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41128741 eV
energy without entropy = -383.45110810 energy(sigma->0) = -383.42456098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1673448E-03 (-0.4308193E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1464383 magnetization
Broyden mixing:
rms(total) = 0.57056E-03 rms(broyden)= 0.57005E-03
rms(prec ) = 0.64854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
8.5873 5.0861 2.8188 2.5426 1.9329 1.9329 1.0850 1.0850 1.1740 1.1740
1.0723 1.0723 0.9254 0.9254 0.9293 0.9293 0.8611 0.8611 0.4958 0.4958
0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.05122823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27363186
PAW double counting = 18956.69513609 -18812.21935760
entropy T*S EENTRO = 0.03984689
eigenvalues EBANDS = -2155.41936321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41145476 eV
energy without entropy = -383.45130165 energy(sigma->0) = -383.42473705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9567222E-04 (-0.3838994E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1464241 magnetization
Broyden mixing:
rms(total) = 0.19452E-03 rms(broyden)= 0.18928E-03
rms(prec ) = 0.23314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
8.5903 5.3949 2.8617 2.4301 2.1388 2.1388 1.1363 1.1363 1.2955 1.2955
1.1330 1.1330 0.9522 0.9522 1.0485 0.9692 0.9692 0.8669 0.8669 0.4958
0.4958 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.05725550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27369067
PAW double counting = 18956.50064311 -18812.02493304
entropy T*S EENTRO = 0.03987571
eigenvalues EBANDS = -2155.41345082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41155043 eV
energy without entropy = -383.45142614 energy(sigma->0) = -383.42484234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8591186E-04 (-0.2619271E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1464306 magnetization
Broyden mixing:
rms(total) = 0.29610E-03 rms(broyden)= 0.29513E-03
rms(prec ) = 0.33475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7739
8.7732 5.6930 3.3602 2.3941 2.3941 1.7943 1.7943 1.0984 1.0984 1.1607
1.1607 1.0796 1.0796 0.9537 0.9537 1.0628 1.0628 0.8981 0.8493 0.8493
0.4958 0.4958 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.05108738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27359253
PAW double counting = 18956.53174235 -18812.05604658
entropy T*S EENTRO = 0.03988060
eigenvalues EBANDS = -2155.41959731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41163634 eV
energy without entropy = -383.45151694 energy(sigma->0) = -383.42492988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4104596E-04 (-0.1533639E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1464243 magnetization
Broyden mixing:
rms(total) = 0.28766E-03 rms(broyden)= 0.28762E-03
rms(prec ) = 0.32088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
8.8374 5.8296 3.4442 2.4091 2.4091 1.8496 1.8496 1.3426 1.3426 1.1207
1.1207 0.2968 0.4958 0.4958 0.9509 0.9509 1.0683 1.0683 1.0680 1.0680
0.8399 0.8399 0.9343 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.05355458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27374202
PAW double counting = 18956.44170300 -18811.96602141
entropy T*S EENTRO = 0.03987608
eigenvalues EBANDS = -2155.41730194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41167739 eV
energy without entropy = -383.45155347 energy(sigma->0) = -383.42496942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1346811E-04 (-0.6580664E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1464150 magnetization
Broyden mixing:
rms(total) = 0.98599E-04 rms(broyden)= 0.97581E-04
rms(prec ) = 0.11141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
8.8930 6.2051 3.7960 2.6575 2.6575 1.9289 1.9289 1.2929 1.2929 1.1175
1.1175 0.2968 0.4958 0.4958 1.2602 1.2602 1.1131 1.1131 0.9485 0.9485
0.9544 0.9081 0.9081 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.05274381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27380509
PAW double counting = 18956.47402309 -18811.99834577
entropy T*S EENTRO = 0.03986356
eigenvalues EBANDS = -2155.41817246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41169086 eV
energy without entropy = -383.45155442 energy(sigma->0) = -383.42497871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1610600E-04 (-0.6646003E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1464171 magnetization
Broyden mixing:
rms(total) = 0.58953E-04 rms(broyden)= 0.58657E-04
rms(prec ) = 0.64990E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
8.9492 6.2976 4.0754 2.5731 2.5731 1.9354 1.9354 1.4421 1.4421 1.0921
1.0921 1.2833 1.2833 0.2968 0.4958 0.4958 1.0824 1.0824 0.9474 0.9474
1.0435 0.8942 0.8942 0.8507 0.8507 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.04666115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27371653
PAW double counting = 18956.53516785 -18812.05945929
entropy T*S EENTRO = 0.03985985
eigenvalues EBANDS = -2155.42421020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41170696 eV
energy without entropy = -383.45156682 energy(sigma->0) = -383.42499358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1852288E-05 (-0.1653423E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1464171 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02817385
-Hartree energ DENC = -21607.04514032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27366681
PAW double counting = 18956.49219229 -18812.01647642
entropy T*S EENTRO = 0.03985696
eigenvalues EBANDS = -2155.42568758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41170882 eV
energy without entropy = -383.45156577 energy(sigma->0) = -383.42499447
--------------------------------------------------------------------------------------------------------
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 -57.5425 3 -57.8979 4 -57.7023 5 -57.5582
6 -58.0387 7 -93.1911 8 -93.4489 9 -93.2928 10 -93.0141
11 -92.9658 12 -93.2255 13 -93.6006 14 -93.3084 15 -93.0421
16 -93.1907 17 -79.4888 18 -79.9296 19 -80.4078 20 -80.1543
21 -79.5523 22 -79.9369 23 -80.5174 24 -80.2965 25 -72.1797
26 -72.3590 27 -72.5052 28 -72.1681 29 -72.6621 30 -72.3905
31 -41.7200 32 -41.6474 33 -43.5398 34 -41.3534 35 -41.3003
36 -41.3832 37 -41.7224 38 -41.7909 39 -41.7112 40 -44.7480
41 -44.5680 42 -40.0480 43 -39.9493 44 -40.0163 45 -40.0142
46 -39.9215 47 -39.9995 48 -43.0688 49 -43.0839 50 -43.2005
51 -43.2141 52 -41.8311 53 -41.7325 54 -43.6310 55 -41.4846
56 -41.4138 57 -41.4676 58 -41.8232 59 -41.8757 60 -41.8100
61 -44.8253 62 -44.7323 63 -40.0774 64 -40.0318 65 -40.1083
66 -40.0734 67 -40.1645 68 -40.1728 69 -43.3501 70 -43.3218
71 -43.1334 72 -43.1465
E-fermi : -5.3530 XC(G=0): -1.0332 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0768 2.00000
2 -24.9180 2.00000
3 -24.5160 2.00000
4 -24.4211 2.00000
5 -24.2621 2.00000
6 -24.2219 2.00000
7 -23.7396 2.00000
8 -23.6995 2.00000
9 -20.8369 2.00000
10 -20.6892 2.00000
11 -20.5611 2.00000
12 -20.5037 2.00000
13 -19.8151 2.00000
14 -19.7378 2.00000
15 -17.3585 2.00000
16 -17.2680 2.00000
17 -16.8862 2.00000
18 -16.7324 2.00000
19 -16.4380 2.00000
20 -16.3313 2.00000
21 -13.7429 2.00000
22 -13.7323 2.00000
23 -13.4665 2.00000
24 -13.3083 2.00000
25 -13.0337 2.00000
26 -12.9769 2.00000
27 -12.5474 2.00000
28 -12.4104 2.00000
29 -12.3853 2.00000
30 -12.3352 2.00000
31 -11.8191 2.00000
32 -11.7679 2.00000
33 -11.7370 2.00000
34 -11.6147 2.00000
35 -11.5399 2.00000
36 -11.4756 2.00000
37 -10.7359 2.00000
38 -10.6478 2.00000
39 -10.3343 2.00000
40 -10.2969 2.00000
41 -10.0848 2.00000
42 -10.0175 2.00000
43 -9.8970 2.00000
44 -9.8463 2.00000
45 -9.8149 2.00000
46 -9.8113 2.00000
47 -9.7326 2.00000
48 -9.6644 2.00000
49 -9.5341 2.00000
50 -9.5051 2.00000
51 -9.4052 2.00000
52 -9.3674 2.00000
53 -9.2477 2.00000
54 -9.1920 2.00000
55 -9.1584 2.00000
56 -9.1237 2.00000
57 -8.8529 2.00000
58 -8.8196 2.00000
59 -8.7677 2.00000
60 -8.6876 2.00000
61 -8.6438 2.00000
62 -8.4832 2.00000
63 -8.3347 2.00000
64 -8.2646 2.00000
65 -8.2299 2.00000
66 -8.1572 2.00000
67 -8.0533 2.00000
68 -8.0166 2.00000
69 -7.8623 2.00000
70 -7.7868 2.00000
71 -7.7424 2.00000
72 -7.5706 2.00000
73 -7.4902 2.00000
74 -7.4116 2.00000
75 -7.3428 2.00000
76 -7.2624 2.00000
77 -7.2191 2.00000
78 -7.1605 2.00000
79 -7.0810 2.00000
80 -7.0293 2.00000
81 -6.8813 2.00000
82 -6.8405 2.00000
83 -6.7402 2.00000
84 -6.6124 2.00000
85 -6.2799 2.00000
86 -6.2672 2.00000
87 -6.0482 2.00001
88 -6.0086 2.00004
89 -5.8307 2.00375
90 -5.5801 2.06817
91 -5.5389 2.03244
92 -5.4864 1.89559
93 -0.9553 -0.00000
94 -0.7116 -0.00000
95 -0.5755 -0.00000
96 -0.4728 -0.00000
97 -0.2987 -0.00000
98 -0.2758 -0.00000
99 -0.1142 -0.00000
100 -0.0318 -0.00000
101 0.0368 0.00000
102 0.1818 0.00000
103 0.2085 0.00000
104 0.2373 0.00000
105 0.2880 0.00000
106 0.3450 0.00000
107 0.4077 0.00000
108 0.4251 0.00000
109 0.4808 0.00000
110 0.5027 0.00000
111 0.5319 0.00000
112 0.5724 0.00000
113 0.6177 0.00000
114 0.6665 0.00000
115 0.7078 0.00000
116 0.7197 0.00000
117 0.7450 0.00000
118 0.7746 0.00000
119 0.8205 0.00000
120 0.8444 0.00000
121 0.8588 0.00000
122 0.8845 0.00000
123 0.9119 0.00000
124 0.9278 0.00000
125 0.9897 0.00000
126 1.0220 0.00000
127 1.0589 0.00000
128 1.0704 0.00000
129 1.0905 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 8.442 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 -18.669 -0.008 0.010
0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.656
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.019 -0.195 -0.114 0.003 -0.030 -0.018
-3.072 1.327 -0.014 0.157 0.084 -0.001 0.017 0.010
0.019 -0.014 1.591 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.114 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128
0.003 -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
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3069.00757 5676.89100 6526.11728 1122.64754 1080.60447 -955.25383
Hartree 5134.29776 7705.77081 8766.96505 898.61782 917.08594 -911.42508
E(xc) -724.15556 -723.66325 -724.21877 0.66376 0.40600 0.02086
Local -10183.40849-15345.87407-17297.86012 -1978.86439 -1984.18475 1879.21612
n-local -63.34718 -63.57109 -66.11629 0.46488 0.46201 1.02398
augment 9.99039 9.33294 11.86670 -2.15311 -0.59652 -0.51345
Kinetic 2734.29496 2718.47608 2758.80299 -42.80400 -13.77298 -12.92088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5578115 -9.8748460 -11.6804237 -1.4274996 0.0041704 0.1477241
in kB -1.8794985 -1.7579172 -2.0793456 -0.2541231 0.0007424 0.0262978
external PRESSURE = -1.9055871 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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-.211E+02 0.128E+03 -.806E+02 0.193E+02 -.125E+03 0.799E+02 0.174E+01 -.244E+01 0.779E+00 0.102E-03 0.155E-04 0.927E-04
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0.704E+02 0.556E+02 -.706E+02 -.675E+02 -.558E+02 0.698E+02 -.288E+01 0.146E+00 0.723E+00 0.214E-04 0.507E-05 0.644E-04
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-.305E+02 0.102E+03 -.196E+02 0.301E+02 -.110E+03 0.177E+02 0.486E+00 0.779E+01 0.199E+01 -.107E-04 -.702E-05 0.218E-04
0.347E+02 -.129E+02 0.319E+02 -.375E+02 0.160E+02 -.353E+02 0.275E+01 -.322E+01 0.345E+01 0.776E-05 0.726E-05 0.705E-05
0.107E+02 -.862E+01 -.752E+02 -.110E+02 0.108E+02 0.800E+02 0.265E+00 -.226E+01 -.487E+01 0.342E-05 -.145E-05 0.223E-04
0.431E+02 0.637E+02 -.207E+02 -.456E+02 -.685E+02 0.210E+02 0.254E+01 0.472E+01 -.238E+00 0.811E-05 0.632E-06 0.240E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.518E+01 0.332E+00 0.180E-04 0.285E-04 0.192E-04
0.357E+02 -.683E+01 0.685E+02 -.372E+02 0.915E+01 -.731E+02 0.143E+01 -.233E+01 0.459E+01 0.856E-05 0.246E-04 0.133E-04
0.573E+02 0.460E+01 -.230E+02 -.603E+02 -.239E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 0.138E-04 0.173E-04 0.161E-04
-.228E+02 0.127E+03 -.134E+02 0.236E+02 -.135E+03 0.133E+02 -.838E+00 0.825E+01 0.990E-01 -.232E-05 -.761E-05 0.292E-04
0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.319E+01 0.838E+00 0.763E+01 -.226E-05 0.148E-04 0.210E-04
-.576E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.206E-04 0.122E-04 -.153E-04
-.702E+02 0.171E+01 0.335E+02 0.721E+02 -.173E+01 -.359E+02 -.197E+01 0.173E-01 0.237E+01 -.250E-04 0.271E-04 0.737E-05
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.254E+01 -.264E+00 -.645E-05 -.229E-04 -.355E-04
0.823E+00 0.136E+02 -.522E+02 -.186E+01 -.158E+02 0.542E+02 0.104E+01 0.219E+01 -.194E+01 -.108E-04 0.180E-05 -.305E-04
0.250E+02 -.360E+02 0.153E+01 -.280E+02 0.360E+02 -.130E+01 0.298E+01 0.418E-02 -.233E+00 0.192E-04 0.296E-06 -.936E-05
-.230E+02 -.650E+02 0.782E+00 0.240E+02 0.678E+02 -.250E+00 -.103E+01 -.286E+01 -.535E+00 -.173E-04 -.346E-04 -.150E-04
0.187E+02 0.319E+02 0.666E+02 -.222E+02 -.371E+02 -.698E+02 0.353E+01 0.531E+01 0.326E+01 -.627E-05 0.182E-04 0.865E-05
-.894E+02 -.255E+02 0.536E+02 0.960E+02 0.261E+02 -.562E+02 -.663E+01 -.616E+00 0.263E+01 -.306E-04 0.151E-05 0.175E-04
-.788E+02 0.418E+02 -.377E+02 0.834E+02 -.471E+02 0.397E+02 -.451E+01 0.528E+01 -.198E+01 -.121E-03 0.835E-04 -.628E-04
-.676E+02 -.730E+02 0.140E+02 0.712E+02 0.786E+02 -.168E+02 -.358E+01 -.559E+01 0.282E+01 -.108E-03 -.121E-03 0.233E-04
-----------------------------------------------------------------------------------------------
-.418E+02 0.220E+02 0.926E+02 0.199E-12 0.156E-12 -.178E-13 0.418E+02 -.220E+02 -.926E+02 0.118E-02 0.127E-02 0.837E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75324 10.71448 6.34482 0.001577 0.036984 -0.016764
11.13579 8.52984 8.54141 0.004341 0.005647 -0.005838
13.86387 10.44712 6.17879 0.023488 0.010685 0.005781
17.50505 6.94194 4.63249 0.017997 0.006607 0.020759
15.60807 7.73529 6.95113 0.029085 -0.035302 -0.052877
15.19559 4.94962 4.00940 0.004857 0.004006 -0.001378
10.18602 10.04938 8.01152 -0.030602 -0.002861 -0.022003
12.39633 11.58467 6.27340 -0.067997 0.043709 0.006025
7.03016 9.72079 8.34968 -0.053090 0.004712 0.015668
5.35964 8.06141 10.20089 0.000718 0.000123 -0.007174
6.90719 6.74711 7.86228 -0.004213 -0.000484 -0.001398
17.37825 7.59681 6.39577 0.029600 -0.058003 0.021909
17.02262 5.16205 4.36278 0.004929 0.003123 0.002198
19.34823 10.01066 6.89403 -0.049909 -0.042730 -0.005470
19.07919 12.18758 8.95442 0.060503 0.014104 0.043841
18.16483 12.70634 6.11474 -0.023443 0.002214 0.054494
10.28541 11.25362 9.14026 -0.000357 0.000172 0.012032
8.59853 9.60633 7.89154 0.087433 0.006191 -0.008517
12.45480 12.45169 7.71287 -0.024164 0.047672 -0.047685
12.40682 12.59981 4.95338 -0.022616 0.045575 0.042909
18.25148 6.62306 7.41058 0.062399 -0.014538 -0.060312
18.03473 9.11055 6.46354 0.043511 0.005448 0.035877
17.47583 4.38863 5.77845 -0.005807 -0.005278 -0.005007
17.91490 4.42536 3.16425 0.005505 -0.006614 -0.007789
6.43961 8.14741 8.82201 0.000507 0.002237 -0.002136
6.94412 6.99201 6.15749 -0.004726 -0.004446 0.004109
3.93342 9.02680 10.09360 0.002526 -0.005621 0.003633
18.88077 11.63191 7.29847 -0.004807 0.000416 -0.017037
18.49961 12.31671 4.47236 0.044320 -0.079114 -0.123815
20.66415 12.58586 9.50406 -0.161359 -0.013746 -0.006669
10.74675 9.90439 5.59474 0.006833 0.027276 0.006271
9.99941 11.45120 6.01370 -0.038843 -0.018754 0.000530
10.99771 11.89763 8.94336 -0.000537 0.003931 0.001434
11.03572 7.70962 7.81439 -0.000330 -0.001602 -0.000986
10.75593 8.16873 9.50909 -0.000898 0.001185 0.001323
12.20718 8.74957 8.66550 -0.000496 -0.003158 -0.001014
14.83261 10.97540 6.17713 -0.077350 0.011214 -0.008491
13.81653 9.81869 5.27362 -0.013588 0.061231 0.045127
13.86276 9.77962 7.05238 -0.016283 0.057510 -0.045296
13.21979 13.02995 7.86273 -0.014144 0.012849 0.014332
13.27045 12.75085 4.53711 -0.030790 0.035361 -0.017938
6.85687 10.63515 9.51943 0.003559 -0.003044 -0.006558
6.26487 10.25340 7.18393 0.005552 -0.002676 0.001623
4.97389 6.62708 10.32330 0.003542 0.001815 0.005166
6.05142 8.54938 11.42847 0.003759 0.003931 0.000658
8.28529 6.31396 8.23570 -0.000615 -0.000890 -0.001682
5.91326 5.67934 8.16767 -0.001667 -0.002121 0.000640
7.73647 7.47458 5.73996 0.001106 0.000671 -0.001529
6.08970 7.20880 5.64903 -0.001345 0.000658 0.000106
3.92847 9.97926 10.44822 0.001817 0.005921 0.000911
3.25421 8.90810 9.34621 0.000357 -0.001917 -0.000539
16.91953 7.57995 3.94695 0.012652 -0.002974 0.037929
18.56352 7.04594 4.33526 0.009102 -0.010261 -0.021053
18.17646 5.68167 7.14893 0.045711 -0.027268 0.024932
15.06079 8.37617 6.25060 -0.002416 -0.090771 0.021751
15.55339 8.19958 7.94769 -0.006734 -0.044182 -0.005626
15.09547 6.76298 6.99056 0.075102 -0.047491 0.041400
14.91747 3.88698 3.94100 0.002292 -0.005608 -0.000774
14.91604 5.43212 3.05921 -0.005442 -0.001276 0.000878
14.58413 5.40611 4.80237 0.001791 -0.001636 0.000306
17.56372 3.42243 5.74369 0.003803 0.001496 -0.001861
17.51754 4.34167 2.28434 -0.001364 -0.002268 -0.005584
20.00920 9.43632 8.10349 -0.001133 0.001958 -0.001222
20.29857 10.00375 5.74394 0.001694 -0.001494 -0.008962
18.25229 13.42775 9.05074 -0.001022 0.006678 -0.005562
18.58706 11.12578 9.87691 0.004228 0.000680 -0.003943
16.67152 12.69190 6.22705 0.003492 0.002211 0.000758
18.67445 14.08326 6.38191 0.001052 0.000555 -0.002332
18.00505 11.55152 4.01609 0.025417 0.058460 0.031008
19.44756 12.39262 4.10522 -0.066736 -0.006079 0.030625
21.30235 11.84026 9.76616 0.053783 -0.047955 0.017836
21.17129 13.36424 9.09309 0.044879 0.056943 -0.021961
-----------------------------------------------------------------------------------
total drift: -0.015922 -0.037549 0.038286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4117088153 eV
energy without entropy= -383.4515657748 energy(sigma->0) = -383.42499447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.673 1.509 0.017 2.199
4 0.672 1.491 0.013 2.176
5 0.673 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.959
8 0.673 0.964 0.319 1.955
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 0.961 0.335 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.272 1.911
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.898
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.245 2.946 0.011 4.202
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.235 0.014 3.212
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.162
38 0.161 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 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 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 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 311.017
User time (sec): 306.327
System time (sec): 4.690
Elapsed time (sec): 311.078
Maximum memory used (kb): 2839512.
Average memory used (kb): N/A
Minor page faults: 248926
Major page faults: 0
Voluntary context switches: 3639