iterations/neb0_image07_iter24_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 02:05:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.373 0.421 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.519 0.412- 39 1.10 38 1.10 37 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.519 0.389 0.464- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.576 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.426- 22 1.65 21 1.66 5 1.86 4 1.89
13 0.565 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.506 0.459- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.634 0.615 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.329- 41 0.97 8 1.67
21 0.608 0.336 0.494- 54 0.98 12 1.66
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.73 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.01 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.10
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.361 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.544 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.462 0.487 0.471- 3 1.10
40 0.443 0.646 0.525- 19 0.97
41 0.444 0.632 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.11
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.477- 21 0.98
55 0.502 0.420 0.415- 5 1.10
56 0.517 0.414 0.529- 5 1.10
57 0.502 0.341 0.467- 5 1.10
58 0.495 0.200 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.620 0.709 0.425- 16 1.49
69 0.598 0.583 0.267- 29 1.02
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360296250 0.530743580 0.423254640
0.373150520 0.421373240 0.569744730
0.463401170 0.519264110 0.411570400
0.581664660 0.352150170 0.308458150
0.519251080 0.389296610 0.464291130
0.504554270 0.252650140 0.267055990
0.341497410 0.497409020 0.534474750
0.414549170 0.575641530 0.417938230
0.236279870 0.480901500 0.556944100
0.180635360 0.397951020 0.680277320
0.232207620 0.332228720 0.524388690
0.578073570 0.384155870 0.426496600
0.565450360 0.263201290 0.290534560
0.642936960 0.505617240 0.459247070
0.634042920 0.614522600 0.596794630
0.603532020 0.640408420 0.407476700
0.344787940 0.557658010 0.609620850
0.288558660 0.475383570 0.526421130
0.416821410 0.618023880 0.514783030
0.414951880 0.625884180 0.329336940
0.607601810 0.335842350 0.493912210
0.599076230 0.460495450 0.430553600
0.580549570 0.224626620 0.384958360
0.595119420 0.226186680 0.210709560
0.216633040 0.402213240 0.588392920
0.233427240 0.344701920 0.410817370
0.133117350 0.446286650 0.673143620
0.627343490 0.586668660 0.486200700
0.614700200 0.620978480 0.297971810
0.686874580 0.634392470 0.633377090
0.360268460 0.490187240 0.373268000
0.335015080 0.567335020 0.401161660
0.368584120 0.589801230 0.596559000
0.369819290 0.380351600 0.521286120
0.360501020 0.403272140 0.634245830
0.408874380 0.432294250 0.578015540
0.496114970 0.544480540 0.412179570
0.461606670 0.487181350 0.351942390
0.462200820 0.486910650 0.470737680
0.442629910 0.646437100 0.524508970
0.444209540 0.632478830 0.302902570
0.230494040 0.526593040 0.634963840
0.210763230 0.507518750 0.479228930
0.167736400 0.326235930 0.688491680
0.203675130 0.422319180 0.762155600
0.278142920 0.310525850 0.549298820
0.199082980 0.278799110 0.544762040
0.259880840 0.368629950 0.382871140
0.204947240 0.355341710 0.376823560
0.132923450 0.493888630 0.696830090
0.110431170 0.440299400 0.623403760
0.562056940 0.384154900 0.262977420
0.616899190 0.357403380 0.288502670
0.604062770 0.288896120 0.476552560
0.501915340 0.420392370 0.415104990
0.516834520 0.414261790 0.529424280
0.501658210 0.340969880 0.466900350
0.495311260 0.199514900 0.262481800
0.495241910 0.276745090 0.203681680
0.484156050 0.275433210 0.319914630
0.583487620 0.176309040 0.382666660
0.581950240 0.222208470 0.151962720
0.664980950 0.476950870 0.539792950
0.674621450 0.505318210 0.382568620
0.606445750 0.676487250 0.603060440
0.617578180 0.561417090 0.658135950
0.553750450 0.639663620 0.414799410
0.620491460 0.709280310 0.425176120
0.598218400 0.582742490 0.267419950
0.646323610 0.624780190 0.273392000
0.708126210 0.597143060 0.650799760
0.703733770 0.673315350 0.605987680
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)
0.36029625 0.53074358 0.42325464
0.37315052 0.42137324 0.56974473
0.46340117 0.51926411 0.41157040
0.58166466 0.35215017 0.30845815
0.51925108 0.38929661 0.46429113
0.50455427 0.25265014 0.26705599
0.34149741 0.49740902 0.53447475
0.41454917 0.57564153 0.41793823
0.23627987 0.48090150 0.55694410
0.18063536 0.39795102 0.68027732
0.23220762 0.33222872 0.52438869
0.57807357 0.38415587 0.42649660
0.56545036 0.26320129 0.29053456
0.64293696 0.50561724 0.45924707
0.63404292 0.61452260 0.59679463
0.60353202 0.64040842 0.40747670
0.34478794 0.55765801 0.60962085
0.28855866 0.47538357 0.52642113
0.41682141 0.61802388 0.51478303
0.41495188 0.62588418 0.32933694
0.60760181 0.33584235 0.49391221
0.59907623 0.46049545 0.43055360
0.58054957 0.22462662 0.38495836
0.59511942 0.22618668 0.21070956
0.21663304 0.40221324 0.58839292
0.23342724 0.34470192 0.41081737
0.13311735 0.44628665 0.67314362
0.62734349 0.58666866 0.48620070
0.61470020 0.62097848 0.29797181
0.68687458 0.63439247 0.63337709
0.36026846 0.49018724 0.37326800
0.33501508 0.56733502 0.40116166
0.36858412 0.58980123 0.59655900
0.36981929 0.38035160 0.52128612
0.36050102 0.40327214 0.63424583
0.40887438 0.43229425 0.57801554
0.49611497 0.54448054 0.41217957
0.46160667 0.48718135 0.35194239
0.46220082 0.48691065 0.47073768
0.44262991 0.64643710 0.52450897
0.44420954 0.63247883 0.30290257
0.23049404 0.52659304 0.63496384
0.21076323 0.50751875 0.47922893
0.16773640 0.32623593 0.68849168
0.20367513 0.42231918 0.76215560
0.27814292 0.31052585 0.54929882
0.19908298 0.27879911 0.54476204
0.25988084 0.36862995 0.38287114
0.20494724 0.35534171 0.37682356
0.13292345 0.49388863 0.69683009
0.11043117 0.44029940 0.62340376
0.56205694 0.38415490 0.26297742
0.61689919 0.35740338 0.28850267
0.60406277 0.28889612 0.47655256
0.50191534 0.42039237 0.41510499
0.51683452 0.41426179 0.52942428
0.50165821 0.34096988 0.46690035
0.49531126 0.19951490 0.26248180
0.49524191 0.27674509 0.20368168
0.48415605 0.27543321 0.31991463
0.58348762 0.17630904 0.38266666
0.58195024 0.22220847 0.15196272
0.66498095 0.47695087 0.53979295
0.67462145 0.50531821 0.38256862
0.60644575 0.67648725 0.60306044
0.61757818 0.56141709 0.65813595
0.55375045 0.63966362 0.41479941
0.62049146 0.70928031 0.42517612
0.59821840 0.58274249 0.26741995
0.64632361 0.62478019 0.27339200
0.70812621 0.59714306 0.65079976
0.70373377 0.67331535 0.60598768
position of ions in cartesian coordinates (Angst):
10.80888750 10.61487160 6.34881960
11.19451560 8.42746480 8.54617095
13.90203510 10.38528220 6.17355600
17.44993980 7.04300340 4.62687225
15.57753240 7.78593220 6.96436695
15.13662810 5.05300280 4.00583985
10.24492230 9.94818040 8.01712125
12.43647510 11.51283060 6.26907345
7.08839610 9.61803000 8.35416150
5.41906080 7.95902040 10.20415980
6.96622860 6.64457440 7.86583035
17.34220710 7.68311740 6.39744900
16.96351080 5.26402580 4.35801840
19.28810880 10.11234480 6.88870605
19.02128760 12.29045200 8.95191945
18.10596060 12.80816840 6.11215050
10.34363820 11.15316020 9.14431275
8.65675980 9.50767140 7.89631695
12.50464230 12.36047760 7.72174545
12.44855640 12.51768360 4.94005410
18.22805430 6.71684700 7.40868315
17.97228690 9.20990900 6.45830400
17.41648710 4.49253240 5.77437540
17.85358260 4.52373360 3.16064340
6.49899120 8.04426480 8.82589380
7.00281720 6.89403840 6.16226055
3.99352050 8.92573300 10.09715430
18.82030470 11.73337320 7.29301050
18.44100600 12.41956960 4.46957715
20.60623740 12.68784940 9.50065635
10.80805380 9.80374480 5.59902000
10.05045240 11.34670040 6.01742490
11.05752360 11.79602460 8.94838500
11.09457870 7.60703200 7.81929180
10.81503060 8.06544280 9.51368745
12.26623140 8.64588500 8.67023310
14.88344910 10.88961080 6.18269355
13.84820010 9.74362700 5.27913585
13.86602460 9.73821300 7.06106520
13.27889730 12.92874200 7.86763455
13.32628620 12.64957660 4.54353855
6.91482120 10.53186080 9.52445760
6.32289690 10.15037500 7.18843395
5.03209200 6.52471860 10.32737520
6.11025390 8.44638360 11.43233400
8.34428760 6.21051700 8.23948230
5.97248940 5.57598220 8.17143060
7.79642520 7.37259900 5.74306710
6.14841720 7.10683420 5.65235340
3.98770350 9.87777260 10.45245135
3.31293510 8.80598800 9.35105640
16.86170820 7.68309800 3.94466130
18.50697570 7.14806760 4.32754005
18.12188310 5.77792240 7.14828840
15.05746020 8.40784740 6.22657485
15.50503560 8.28523580 7.94136420
15.04974630 6.81939760 7.00350525
14.85933780 3.99029800 3.93722700
14.85725730 5.53490180 3.05522520
14.52468150 5.50866420 4.79871945
17.50462860 3.52618080 5.73999990
17.45850720 4.44416940 2.27944080
19.94942850 9.53901740 8.09689425
20.23864350 10.10636420 5.73852930
18.19337250 13.52974500 9.04590660
18.52734540 11.22834180 9.87203925
16.61251350 12.79327240 6.22199115
18.61474380 14.18560620 6.37764180
17.94655200 11.65484980 4.01129925
19.38970830 12.49560380 4.10088000
21.24378630 11.94286120 9.76199640
21.11201310 13.46630700 9.08981520
--------------------------------------------------------------------------------------------------------
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 1508499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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 2416
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 : 322
total energy-change (2. order) : 0.1506401E+04 (-0.4355697E+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 = 15483.03643502
-Hartree energ DENC = -21000.05831712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04337703
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00282882
eigenvalues EBANDS = -1046.46763743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.40098085 eV
energy without entropy = 1506.40380967 energy(sigma->0) = 1506.40192379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258135E+04 (-0.1183936E+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 = 15483.03643502
-Hartree energ DENC = -21000.05831712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04337703
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03224321
eigenvalues EBANDS = -2304.63815129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.26553902 eV
energy without entropy = 248.23329581 energy(sigma->0) = 248.25479129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6075543E+03 (-0.6034107E+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 = 15483.03643502
-Hartree energ DENC = -21000.05831712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04337703
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400571
eigenvalues EBANDS = -2912.19419299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.28874017 eV
energy without entropy = -359.32274588 energy(sigma->0) = -359.30007541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7374881E+02 (-0.7343695E+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 = 15483.03643502
-Hartree energ DENC = -21000.05831712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04337703
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024781
eigenvalues EBANDS = -2985.93924530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03755038 eV
energy without entropy = -433.06779819 energy(sigma->0) = -433.04763298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1693785E+01 (-0.1690900E+01)
number of electron 184.0000014 magnetization
augmentation part 8.2816298 magnetization
Broyden mixing:
rms(total) = 0.42633E+01 rms(broyden)= 0.42608E+01
rms(prec ) = 0.44231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21000.05831712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04337703
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044588
eigenvalues EBANDS = -2987.63322881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73133582 eV
energy without entropy = -434.76178170 energy(sigma->0) = -434.74148445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4591446E+02 (-0.1497628E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3890094 magnetization
Broyden mixing:
rms(total) = 0.20837E+01 rms(broyden)= 0.20829E+01
rms(prec ) = 0.21215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21425.51251242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32500265
PAW double counting = 10131.44566618 -9985.94643579
entropy T*S EENTRO = 0.04516646
eigenvalues EBANDS = -2536.45190050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81687281 eV
energy without entropy = -388.86203926 energy(sigma->0) = -388.83192829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3493557E+01 (-0.1255423E+01)
number of electron 184.0000003 magnetization
augmentation part 6.0986049 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21565.67686326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51958975
PAW double counting = 15042.99580375 -14898.21373206
entropy T*S EENTRO = 0.04589688
eigenvalues EBANDS = -2400.27215161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.32331594 eV
energy without entropy = -385.36921282 energy(sigma->0) = -385.33861490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420846E+01 (-0.2538405E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1908485 magnetization
Broyden mixing:
rms(total) = 0.42880E+00 rms(broyden)= 0.42874E+00
rms(prec ) = 0.44698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.2708 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21636.29470095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50556991
PAW double counting = 17280.14628018 -17135.58229009
entropy T*S EENTRO = 0.01436278
eigenvalues EBANDS = -2331.96983246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90247002 eV
energy without entropy = -383.91683280 energy(sigma->0) = -383.90725762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5591452E+00 (-0.6061358E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1632070 magnetization
Broyden mixing:
rms(total) = 0.97668E-01 rms(broyden)= 0.97597E-01
rms(prec ) = 0.11679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.2707 1.0396 1.0396 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21716.19401468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66071060
PAW double counting = 18958.74051205 -18814.47345207
entropy T*S EENTRO = 0.02577606
eigenvalues EBANDS = -2255.38099738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34332481 eV
energy without entropy = -383.36910087 energy(sigma->0) = -383.35191683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6259532E-01 (-0.1538271E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1507188 magnetization
Broyden mixing:
rms(total) = 0.72940E-01 rms(broyden)= 0.72881E-01
rms(prec ) = 0.87806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.2332 1.4160 1.0497 1.0497 0.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21738.47605683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26222356
PAW double counting = 19023.24288320 -18878.92619173
entropy T*S EENTRO = 0.04297583
eigenvalues EBANDS = -2233.70470414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28072949 eV
energy without entropy = -383.32370532 energy(sigma->0) = -383.29505477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1599974E-01 (-0.4030911E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1492712 magnetization
Broyden mixing:
rms(total) = 0.68890E-01 rms(broyden)= 0.68743E-01
rms(prec ) = 0.83278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.2379 1.4450 1.0552 1.0552 0.7963 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21749.51221343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46077775
PAW double counting = 19014.81719392 -18870.45092285
entropy T*S EENTRO = 0.04054027
eigenvalues EBANDS = -2222.89824603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26472975 eV
energy without entropy = -383.30527001 energy(sigma->0) = -383.27824317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7040884E-02 (-0.8249460E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1501692 magnetization
Broyden mixing:
rms(total) = 0.49063E-01 rms(broyden)= 0.48849E-01
rms(prec ) = 0.62717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.1980 2.1980 1.1175 1.1175 0.8892 0.8892 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21755.96745437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58625498
PAW double counting = 19017.36957126 -18872.98466892
entropy T*S EENTRO = 0.04239022
eigenvalues EBANDS = -2216.58192264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25768886 eV
energy without entropy = -383.30007908 energy(sigma->0) = -383.27181894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1275130E-01 (-0.4902820E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1492155 magnetization
Broyden mixing:
rms(total) = 0.42664E-01 rms(broyden)= 0.42525E-01
rms(prec ) = 0.52274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.1804 2.1804 1.2040 1.2040 0.9943 0.8190 0.3983 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21773.73117378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90385681
PAW double counting = 19003.45535709 -18859.01874968
entropy T*S EENTRO = 0.04174533
eigenvalues EBANDS = -2199.17411394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24493756 eV
energy without entropy = -383.28668289 energy(sigma->0) = -383.25885267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.4019331E-03 (-0.4858244E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1474749 magnetization
Broyden mixing:
rms(total) = 0.27530E-01 rms(broyden)= 0.27345E-01
rms(prec ) = 0.36882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.8831 2.5903 1.0842 1.0842 0.9362 0.9362 0.8777 0.3470 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21778.83783982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99464220
PAW double counting = 19004.81611287 -18860.37532358
entropy T*S EENTRO = 0.04205770
eigenvalues EBANDS = -2194.16232561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24453563 eV
energy without entropy = -383.28659333 energy(sigma->0) = -383.25855486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1476301E-02 (-0.1890711E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1460985 magnetization
Broyden mixing:
rms(total) = 0.29734E-01 rms(broyden)= 0.29632E-01
rms(prec ) = 0.36305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
3.1779 2.5128 1.1861 1.1861 1.1288 1.1288 0.9989 0.6498 0.4227 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21791.86613249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18577081
PAW double counting = 18981.45088284 -18836.97907839
entropy T*S EENTRO = 0.04045060
eigenvalues EBANDS = -2181.35604591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24601193 eV
energy without entropy = -383.28646253 energy(sigma->0) = -383.25949546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1249248E-01 (-0.1785058E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1443927 magnetization
Broyden mixing:
rms(total) = 0.28617E-01 rms(broyden)= 0.28458E-01
rms(prec ) = 0.32989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
3.6196 2.4961 1.9000 1.2660 0.9795 0.9795 0.9908 0.9908 0.4951 0.4951
0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21800.79417208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27703770
PAW double counting = 18971.59577299 -18827.12180370
entropy T*S EENTRO = 0.04184769
eigenvalues EBANDS = -2172.53532762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25850441 eV
energy without entropy = -383.30035210 energy(sigma->0) = -383.27245364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1153694E-01 (-0.1761027E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1438363 magnetization
Broyden mixing:
rms(total) = 0.20901E-01 rms(broyden)= 0.20807E-01
rms(prec ) = 0.23659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
4.1316 2.5069 2.0843 0.9935 0.9935 1.1498 1.1498 0.9272 0.9272 0.5619
0.4751 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21808.53566767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33130433
PAW double counting = 18958.42122712 -18813.94521028
entropy T*S EENTRO = 0.04188022
eigenvalues EBANDS = -2164.86171567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27004135 eV
energy without entropy = -383.31192156 energy(sigma->0) = -383.28400142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5922280E-02 (-0.2757479E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1436600 magnetization
Broyden mixing:
rms(total) = 0.97425E-02 rms(broyden)= 0.96974E-02
rms(prec ) = 0.11333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
4.9479 2.4641 2.3459 1.2274 1.2274 1.1151 1.1151 0.8410 0.7877 0.7877
0.6053 0.4679 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21812.02216490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35091793
PAW double counting = 18953.20456325 -18808.72636173
entropy T*S EENTRO = 0.04089415
eigenvalues EBANDS = -2161.40195293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27596363 eV
energy without entropy = -383.31685777 energy(sigma->0) = -383.28959501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7289662E-02 (-0.8270106E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1441832 magnetization
Broyden mixing:
rms(total) = 0.94572E-02 rms(broyden)= 0.94343E-02
rms(prec ) = 0.10681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
5.4770 2.5089 2.5089 1.1957 1.1957 1.1458 1.1458 1.0035 0.8066 0.8066
0.8086 0.5416 0.4829 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21814.66873559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35597586
PAW double counting = 18952.07229247 -18807.59141269
entropy T*S EENTRO = 0.04055084
eigenvalues EBANDS = -2158.77006479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28325329 eV
energy without entropy = -383.32380413 energy(sigma->0) = -383.29677023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.3954753E-02 (-0.3441445E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1439029 magnetization
Broyden mixing:
rms(total) = 0.40520E-02 rms(broyden)= 0.40322E-02
rms(prec ) = 0.49462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
6.0858 2.7813 2.4105 1.4675 1.4675 1.0557 1.0557 1.1465 1.0145 1.0145
0.8017 0.8017 0.5353 0.4835 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21815.73893618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35773995
PAW double counting = 18954.34117890 -18809.86024075
entropy T*S EENTRO = 0.04080352
eigenvalues EBANDS = -2157.70589409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28720804 eV
energy without entropy = -383.32801156 energy(sigma->0) = -383.30080921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6833214E-02 (-0.5439391E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1438846 magnetization
Broyden mixing:
rms(total) = 0.19876E-02 rms(broyden)= 0.19749E-02
rms(prec ) = 0.25425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
6.7491 3.1488 2.3236 2.0520 1.2233 1.2233 1.0653 1.0653 0.9757 0.9757
0.8022 0.8022 0.8115 0.5350 0.4837 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21816.73060279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34738448
PAW double counting = 18957.91293234 -18813.43047697
entropy T*S EENTRO = 0.04060899
eigenvalues EBANDS = -2156.71202791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29404126 eV
energy without entropy = -383.33465024 energy(sigma->0) = -383.30757759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2977304E-02 (-0.1649953E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1438711 magnetization
Broyden mixing:
rms(total) = 0.24097E-02 rms(broyden)= 0.24051E-02
rms(prec ) = 0.27332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
6.9462 3.1928 2.1688 2.1688 1.1061 1.1061 1.1969 1.1969 1.0652 1.0652
0.8630 0.8630 0.8769 0.8769 0.5346 0.4839 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.07611159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34144258
PAW double counting = 18959.86775255 -18815.38484418
entropy T*S EENTRO = 0.04060346
eigenvalues EBANDS = -2156.36400200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29701856 eV
energy without entropy = -383.33762202 energy(sigma->0) = -383.31055305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1363922E-02 (-0.7768877E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1438558 magnetization
Broyden mixing:
rms(total) = 0.13870E-02 rms(broyden)= 0.13854E-02
rms(prec ) = 0.16719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
7.3310 3.6684 2.2838 2.2838 1.7755 1.4463 1.1016 1.1016 1.0203 1.0203
0.8788 0.8788 0.9245 0.9245 0.7949 0.5354 0.4838 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.18346633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33932642
PAW double counting = 18959.38522235 -18814.90231123
entropy T*S EENTRO = 0.04059525
eigenvalues EBANDS = -2156.25588955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29838248 eV
energy without entropy = -383.33897773 energy(sigma->0) = -383.31191423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1736607E-02 (-0.7887662E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1437891 magnetization
Broyden mixing:
rms(total) = 0.14132E-02 rms(broyden)= 0.14072E-02
rms(prec ) = 0.16106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6324
7.8994 4.2866 2.4375 2.4375 1.4785 1.4785 1.0214 1.0214 1.0168 1.0168
1.0569 1.0569 1.0266 0.8303 0.8303 0.7940 0.5340 0.4840 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.28959433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33616095
PAW double counting = 18959.92294350 -18815.44039459
entropy T*S EENTRO = 0.04066565
eigenvalues EBANDS = -2156.14804088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30011909 eV
energy without entropy = -383.34078474 energy(sigma->0) = -383.31367431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5012681E-03 (-0.1756127E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1437451 magnetization
Broyden mixing:
rms(total) = 0.58573E-03 rms(broyden)= 0.58325E-03
rms(prec ) = 0.69511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
8.2575 4.6065 2.5423 2.5423 1.7121 1.7121 1.0812 1.0812 1.1753 1.1753
1.0374 1.0374 0.8390 0.8390 0.9149 0.8503 0.8503 0.5341 0.4840 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.35236406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33552466
PAW double counting = 18960.42308856 -18815.94059175
entropy T*S EENTRO = 0.04059545
eigenvalues EBANDS = -2156.08501383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30062036 eV
energy without entropy = -383.34121580 energy(sigma->0) = -383.31415217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4174771E-03 (-0.2228126E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1437794 magnetization
Broyden mixing:
rms(total) = 0.44429E-03 rms(broyden)= 0.44123E-03
rms(prec ) = 0.51443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
8.4600 5.0653 2.7230 2.6085 1.7502 1.7502 1.0510 1.0510 1.1717 1.1717
1.0065 1.0065 1.0672 0.8811 0.8811 0.9036 0.9036 0.3082 0.4840 0.5342
0.7428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.35724247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33473123
PAW double counting = 18959.79778891 -18815.31523422
entropy T*S EENTRO = 0.04057719
eigenvalues EBANDS = -2156.07979908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30103783 eV
energy without entropy = -383.34161502 energy(sigma->0) = -383.31456356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1608081E-03 (-0.5298132E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1437700 magnetization
Broyden mixing:
rms(total) = 0.30782E-03 rms(broyden)= 0.30770E-03
rms(prec ) = 0.35502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
8.5215 5.0871 2.6733 2.6733 1.8163 1.8163 1.3162 1.3162 1.0501 1.0501
0.3082 1.1085 1.1085 1.0044 1.0044 0.4840 0.5341 0.8433 0.8433 0.9091
0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.36545239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33506698
PAW double counting = 18959.62121767 -18815.13877484
entropy T*S EENTRO = 0.04057019
eigenvalues EBANDS = -2156.07196687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30119864 eV
energy without entropy = -383.34176883 energy(sigma->0) = -383.31472204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8288644E-04 (-0.3051042E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1437424 magnetization
Broyden mixing:
rms(total) = 0.22712E-03 rms(broyden)= 0.22701E-03
rms(prec ) = 0.26111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.6947 5.4935 3.1781 2.4710 2.0969 2.0969 1.3086 1.3086 1.0610 1.0610
0.3082 1.1581 1.1581 0.9461 0.9461 1.0505 1.0505 0.8419 0.8419 0.4840
0.5341 0.8825 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.36882719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33526419
PAW double counting = 18959.48684632 -18815.00449127
entropy T*S EENTRO = 0.04056085
eigenvalues EBANDS = -2156.06877504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30128153 eV
energy without entropy = -383.34184237 energy(sigma->0) = -383.31480181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5656545E-04 (-0.2300545E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1437312 magnetization
Broyden mixing:
rms(total) = 0.16867E-03 rms(broyden)= 0.16823E-03
rms(prec ) = 0.18494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
8.7901 5.6536 3.3541 2.5167 2.5167 1.4394 1.4394 1.5323 1.5323 1.0457
1.0457 0.3082 0.9994 0.9994 1.1143 1.1143 0.4840 0.5341 0.8429 0.8429
0.9995 0.8491 0.8491 0.8070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.36902022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33535185
PAW double counting = 18959.39697204 -18814.91461236
entropy T*S EENTRO = 0.04056237
eigenvalues EBANDS = -2156.06873238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30133809 eV
energy without entropy = -383.34190046 energy(sigma->0) = -383.31485888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1665725E-04 (-0.8995190E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1437412 magnetization
Broyden mixing:
rms(total) = 0.11031E-03 rms(broyden)= 0.11021E-03
rms(prec ) = 0.12651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
8.8618 5.8756 3.6207 2.3654 2.3654 1.7998 1.7998 1.4381 1.4381 1.3139
1.3139 1.0524 1.0524 0.3082 0.9935 0.9935 0.9940 0.9940 0.8468 0.8468
0.4840 0.5341 0.8671 0.8671 0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.36416270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33522521
PAW double counting = 18959.36841721 -18814.88603635
entropy T*S EENTRO = 0.04056138
eigenvalues EBANDS = -2156.07350011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30135475 eV
energy without entropy = -383.34191613 energy(sigma->0) = -383.31487521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1725005E-04 (-0.8518343E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1437494 magnetization
Broyden mixing:
rms(total) = 0.77196E-04 rms(broyden)= 0.76928E-04
rms(prec ) = 0.86513E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7471
8.9206 6.0943 3.8203 2.5066 2.5066 1.7661 1.7661 1.4555 1.4555 1.0518
1.0518 1.2434 1.2434 0.3082 1.1910 1.0019 1.0019 0.4840 0.5341 0.8504
0.8504 0.9802 0.8659 0.8659 0.8199 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.35607829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33511948
PAW double counting = 18959.42915587 -18814.94670902
entropy T*S EENTRO = 0.04055212
eigenvalues EBANDS = -2156.08155278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30137200 eV
energy without entropy = -383.34192412 energy(sigma->0) = -383.31488938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5125394E-05 (-0.2496567E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1437494 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.03643502
-Hartree energ DENC = -21817.35398120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33510138
PAW double counting = 18959.46301034 -18814.98056435
entropy T*S EENTRO = 0.04054908
eigenvalues EBANDS = -2156.08363299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30137713 eV
energy without entropy = -383.34192621 energy(sigma->0) = -383.31489349
--------------------------------------------------------------------------------------------------------
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 -57.6336 2 -57.5568 3 -57.8645 4 -57.7014 5 -57.5144
6 -58.0398 7 -93.2040 8 -93.4333 9 -93.3008 10 -93.0250
11 -92.9798 12 -93.2112 13 -93.5970 14 -93.3185 15 -93.0565
16 -93.1841 17 -79.4946 18 -79.9382 19 -80.4210 20 -80.1538
21 -79.5396 22 -79.9470 23 -80.5160 24 -80.2943 25 -72.1943
26 -72.3743 27 -72.5178 28 -72.1717 29 -72.6499 30 -72.4049
31 -41.7290 32 -41.6621 33 -43.5403 34 -41.3658 35 -41.3132
36 -41.3922 37 -41.7178 38 -41.8062 39 -41.7114 40 -44.7439
41 -44.5493 42 -40.0545 43 -39.9559 44 -40.0249 45 -40.0224
46 -39.9325 47 -40.0109 48 -43.0878 49 -43.0997 50 -43.2130
51 -43.2246 52 -41.8298 53 -41.7365 54 -43.6270 55 -41.4717
56 -41.4162 57 -41.4377 58 -41.8246 59 -41.8773 60 -41.8129
61 -44.8233 62 -44.7316 63 -40.0911 64 -40.0377 65 -40.1231
66 -40.0880 67 -40.1632 68 -40.1691 69 -43.3361 70 -43.3007
71 -43.1568 72 -43.1674
E-fermi : -5.3662 XC(G=0): -1.0322 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0770 2.00000
2 -24.9194 2.00000
3 -24.5153 2.00000
4 -24.4315 2.00000
5 -24.2602 2.00000
6 -24.2304 2.00000
7 -23.7438 2.00000
8 -23.7064 2.00000
9 -20.8259 2.00000
10 -20.7021 2.00000
11 -20.5756 2.00000
12 -20.5168 2.00000
13 -19.8176 2.00000
14 -19.7532 2.00000
15 -17.3854 2.00000
16 -17.2821 2.00000
17 -16.9020 2.00000
18 -16.7267 2.00000
19 -16.4379 2.00000
20 -16.3093 2.00000
21 -13.7376 2.00000
22 -13.7264 2.00000
23 -13.4619 2.00000
24 -13.2805 2.00000
25 -13.0343 2.00000
26 -12.9917 2.00000
27 -12.5459 2.00000
28 -12.4013 2.00000
29 -12.3729 2.00000
30 -12.3250 2.00000
31 -11.8001 2.00000
32 -11.7762 2.00000
33 -11.7186 2.00000
34 -11.6266 2.00000
35 -11.5597 2.00000
36 -11.4977 2.00000
37 -10.7396 2.00000
38 -10.6628 2.00000
39 -10.3485 2.00000
40 -10.3047 2.00000
41 -10.1028 2.00000
42 -10.0402 2.00000
43 -9.9041 2.00000
44 -9.8644 2.00000
45 -9.8266 2.00000
46 -9.8203 2.00000
47 -9.7388 2.00000
48 -9.6635 2.00000
49 -9.5331 2.00000
50 -9.5124 2.00000
51 -9.4245 2.00000
52 -9.3800 2.00000
53 -9.2517 2.00000
54 -9.2048 2.00000
55 -9.1441 2.00000
56 -9.1306 2.00000
57 -8.8559 2.00000
58 -8.8319 2.00000
59 -8.7685 2.00000
60 -8.6804 2.00000
61 -8.6453 2.00000
62 -8.4843 2.00000
63 -8.3371 2.00000
64 -8.2743 2.00000
65 -8.2265 2.00000
66 -8.1689 2.00000
67 -8.0673 2.00000
68 -8.0168 2.00000
69 -7.8598 2.00000
70 -7.7773 2.00000
71 -7.7361 2.00000
72 -7.5822 2.00000
73 -7.4976 2.00000
74 -7.4227 2.00000
75 -7.3563 2.00000
76 -7.2721 2.00000
77 -7.2267 2.00000
78 -7.1852 2.00000
79 -7.0929 2.00000
80 -7.0367 2.00000
81 -6.8747 2.00000
82 -6.8306 2.00000
83 -6.7415 2.00000
84 -6.5629 2.00000
85 -6.2824 2.00000
86 -6.2771 2.00000
87 -6.0604 2.00001
88 -5.9666 2.00018
89 -5.8228 2.00578
90 -5.5907 2.06721
91 -5.5526 2.03304
92 -5.4991 1.89377
93 -0.9629 -0.00000
94 -0.7071 -0.00000
95 -0.5837 -0.00000
96 -0.4807 -0.00000
97 -0.3065 -0.00000
98 -0.2765 -0.00000
99 -0.1124 -0.00000
100 -0.0241 0.00000
101 0.0400 0.00000
102 0.1759 0.00000
103 0.2033 0.00000
104 0.2364 0.00000
105 0.2866 0.00000
106 0.3406 0.00000
107 0.4041 0.00000
108 0.4224 0.00000
109 0.4834 0.00000
110 0.5126 0.00000
111 0.5315 0.00000
112 0.5667 0.00000
113 0.6198 0.00000
114 0.6697 0.00000
115 0.7057 0.00000
116 0.7217 0.00000
117 0.7440 0.00000
118 0.7789 0.00000
119 0.8173 0.00000
120 0.8468 0.00000
121 0.8599 0.00000
122 0.8831 0.00000
123 0.9080 0.00000
124 0.9294 0.00000
125 0.9830 0.00000
126 1.0245 0.00000
127 1.0546 0.00000
128 1.0689 0.00000
129 1.0866 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.541 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.444
-0.001 -0.001 8.451 0.004 -0.005 -18.672 -0.008 0.010
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.003
0.004 0.006 -0.005 0.002 8.444 0.010 -0.003 -18.658
total augmentation occupancy for first ion, spin component: 1
7.257 -3.075 0.022 -0.196 -0.117 0.003 -0.030 -0.018
-3.075 1.329 -0.017 0.158 0.086 -0.002 0.017 0.010
0.022 -0.017 1.589 -0.005 0.002 0.136 0.005 -0.006
-0.196 0.158 -0.005 1.598 -0.006 0.005 0.128 0.002
-0.117 0.086 0.002 -0.006 1.594 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.001 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 3054.75915 5748.09791 6680.16699 1188.63261 1084.84833 -978.80433
Hartree 5113.66853 7782.05105 8921.62221 963.57566 922.10656 -934.89166
E(xc) -724.18484 -723.72012 -724.27870 0.65666 0.41000 0.03160
Local -10147.52757-15494.57398-17606.64374 -2109.57490 -1993.09584 1926.43979
n-local -63.26993 -63.55899 -65.79685 0.69329 0.29809 0.91184
augment 9.90751 9.36288 11.80211 -2.18477 -0.58336 -0.53589
Kinetic 2733.94361 2720.28582 2758.40109 -44.22701 -14.13400 -12.90086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9408008 -9.2926802 -11.9641420 -2.4284558 -0.1502241 0.2504922
in kB -1.7696584 -1.6542802 -2.1298530 -0.4323130 -0.0267429 0.0445926
external PRESSURE = -1.8512639 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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-.191E+02 0.129E+03 -.818E+02 0.174E+02 -.126E+03 0.810E+02 0.173E+01 -.244E+01 0.775E+00 0.482E-04 -.226E-06 0.103E-03
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0.648E+02 0.622E+02 -.762E+02 -.619E+02 -.625E+02 0.756E+02 -.293E+01 0.342E+00 0.358E+00 -.547E-04 -.405E-04 0.687E-04
0.114E+03 0.954E+02 0.774E+02 -.111E+03 -.952E+02 -.766E+02 -.293E+01 -.219E+00 -.837E+00 -.105E-05 0.963E-04 0.696E-04
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0.118E+03 -.186E+03 -.280E+03 -.144E+03 0.185E+03 0.309E+03 0.251E+02 0.137E+01 -.286E+02 0.139E-03 -.100E-03 0.978E-04
0.152E+03 -.226E+01 0.461E+02 -.151E+03 -.764E+01 -.572E+02 -.112E+01 0.990E+01 0.110E+02 0.280E-04 -.589E-04 0.420E-04
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0.134E+03 0.645E+02 -.548E+02 -.133E+03 -.660E+02 0.555E+02 -.266E+00 0.155E+01 -.620E+00 0.196E-03 -.104E-03 -.274E-03
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.236E+01 0.152E+02 -.263E+01 0.845E-04 -.245E-03 -.653E-04
0.212E+03 -.302E+02 -.703E+02 -.212E+03 0.205E+02 0.796E+02 -.342E+00 0.960E+01 -.932E+01 0.200E-03 0.206E-04 -.198E-03
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0.217E+02 0.433E+02 0.688E+02 -.217E+02 -.471E+02 -.724E+02 0.583E-01 0.384E+01 0.358E+01 0.132E-04 -.385E-05 -.940E-05
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0.559E+01 0.315E+02 0.669E+02 -.585E+01 -.346E+02 -.712E+02 0.255E+00 0.310E+01 0.433E+01 -.413E-05 0.199E-04 -.848E-05
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0.304E+01 -.320E+01 -.555E+02 -.159E+01 0.420E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 0.824E-04 -.735E-05 -.167E-05
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0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.577E+01 0.205E+01 0.225E+01 -.631E+00 0.615E-04 0.544E-04 -.674E-04
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0.843E+02 0.144E+01 0.623E+02 -.903E+02 -.332E-01 -.660E+02 0.602E+01 -.140E+01 0.364E+01 0.256E-03 -.638E-04 0.143E-03
0.343E+02 -.776E+02 -.370E+02 -.344E+02 0.844E+02 0.397E+02 0.713E-01 -.674E+01 -.262E+01 0.257E-04 0.102E-03 0.601E-05
0.843E+02 0.426E+01 0.468E+02 -.892E+02 -.515E+01 -.520E+02 0.487E+01 0.892E+00 0.523E+01 -.506E-04 -.242E-06 -.119E-03
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0.326E+02 -.107E+02 0.337E+02 -.353E+02 0.137E+02 -.373E+02 0.261E+01 -.312E+01 0.364E+01 -.101E-04 -.536E-06 0.826E-05
0.977E+01 -.943E+01 -.753E+02 -.101E+02 0.118E+02 0.801E+02 0.342E+00 -.244E+01 -.480E+01 -.194E-04 -.182E-04 0.200E-04
0.423E+02 0.646E+02 -.212E+02 -.448E+02 -.692E+02 0.215E+02 0.261E+01 0.465E+01 -.222E+00 -.124E-05 0.683E-05 0.292E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.141E+01 0.519E+01 0.333E+00 0.358E-05 0.123E-04 0.197E-04
0.355E+02 -.646E+01 0.690E+02 -.369E+02 0.878E+01 -.735E+02 0.143E+01 -.233E+01 0.460E+01 -.802E-05 0.441E-04 -.908E-05
0.569E+02 0.532E+01 -.224E+02 -.599E+02 -.311E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 -.133E-04 0.340E-04 0.354E-04
-.231E+02 0.128E+03 -.134E+02 0.239E+02 -.136E+03 0.133E+02 -.841E+00 0.824E+01 0.966E-01 -.142E-04 0.424E-05 0.377E-04
0.153E+02 0.306E+02 0.111E+03 -.185E+02 -.314E+02 -.119E+03 0.317E+01 0.804E+00 0.764E+01 -.154E-04 0.205E-04 0.158E-04
-.581E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.425E+02 -.137E+01 0.126E+01 -.249E+01 -.247E-04 -.505E-04 -.225E-04
-.705E+02 0.145E+01 0.336E+02 0.725E+02 -.147E+01 -.359E+02 -.197E+01 0.137E-01 0.237E+01 -.242E-04 0.919E-05 -.397E-04
0.111E+02 -.523E+02 -.264E+02 -.128E+02 0.549E+02 0.267E+02 0.169E+01 -.255E+01 -.258E+00 -.102E-03 0.192E-04 -.511E-04
0.551E+00 0.133E+02 -.523E+02 -.159E+01 -.155E+02 0.543E+02 0.104E+01 0.220E+01 -.193E+01 -.954E-04 -.628E-04 -.321E-05
0.252E+02 -.370E+02 0.163E+01 -.282E+02 0.370E+02 -.140E+01 0.298E+01 0.297E-02 -.225E+00 -.153E-04 0.113E-04 -.440E-04
-.230E+02 -.652E+02 0.801E+00 0.240E+02 0.681E+02 -.266E+00 -.102E+01 -.286E+01 -.529E+00 -.465E-04 -.104E-04 -.641E-04
0.183E+02 0.313E+02 0.668E+02 -.218E+02 -.365E+02 -.700E+02 0.352E+01 0.529E+01 0.327E+01 -.119E-04 0.360E-04 -.113E-04
-.895E+02 -.257E+02 0.536E+02 0.960E+02 0.263E+02 -.562E+02 -.659E+01 -.614E+00 0.263E+01 -.688E-04 0.511E-06 -.630E-05
-.791E+02 0.417E+02 -.377E+02 0.837E+02 -.471E+02 0.397E+02 -.453E+01 0.530E+01 -.198E+01 0.611E-04 -.135E-03 0.555E-06
-.678E+02 -.732E+02 0.140E+02 0.714E+02 0.789E+02 -.168E+02 -.358E+01 -.560E+01 0.283E+01 0.338E-04 0.926E-04 -.107E-03
-----------------------------------------------------------------------------------------------
-.408E+02 0.220E+02 0.924E+02 -.568E-13 -.156E-12 -.213E-13 0.408E+02 -.219E+02 -.924E+02 -.968E-03 -.953E-03 -.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80889 10.61487 6.34882 -0.012015 0.081452 -0.036719
11.19452 8.42746 8.54617 0.002022 0.007693 -0.007162
13.90204 10.38528 6.17356 0.001169 0.027158 0.066785
17.44994 7.04300 4.62687 0.037947 -0.007106 0.039682
15.57753 7.78593 6.96437 -0.025907 -0.032765 -0.222095
15.13663 5.05300 4.00584 0.001587 0.005751 -0.004009
10.24492 9.94818 8.01712 -0.028163 0.009797 -0.039742
12.43648 11.51283 6.26907 -0.039581 0.043797 -0.001084
7.08840 9.61803 8.35416 -0.059744 0.025715 0.010931
5.41906 7.95902 10.20416 0.004882 -0.001763 0.004349
6.96623 6.64457 7.86583 -0.002305 -0.002513 0.002059
17.34221 7.68312 6.39745 -0.015967 -0.092949 0.073882
16.96351 5.26403 4.35802 0.014027 0.013943 -0.000430
19.28811 10.11234 6.88871 -0.099089 -0.050486 -0.042706
19.02129 12.29045 8.95192 0.052411 -0.009420 -0.017096
18.10596 12.80817 6.11215 -0.029274 0.024668 0.006711
10.34364 11.15316 9.14431 0.004828 0.013284 0.022755
8.65676 9.50767 7.89632 0.101772 0.003841 -0.010024
12.50464 12.36048 7.72175 -0.029563 0.112322 -0.124337
12.44856 12.51768 4.94005 -0.014451 0.057519 0.083406
18.22805 6.71685 7.40868 0.120266 -0.007640 -0.128738
17.97229 9.20991 6.45830 0.091693 -0.005538 0.070247
17.41649 4.49253 5.77438 -0.005818 -0.018099 0.001464
17.85358 4.52373 3.16064 0.007666 -0.024041 -0.011377
6.49899 8.04426 8.82589 -0.000999 -0.002287 -0.000105
7.00282 6.89404 6.16226 -0.006255 0.002556 0.003324
3.99352 8.92573 10.09715 -0.000637 -0.006202 -0.005392
18.82030 11.73337 7.29301 0.021774 -0.009357 0.075073
18.44101 12.41957 4.46958 0.082668 -0.086372 -0.163788
20.60624 12.68785 9.50066 -0.207661 -0.011467 -0.012499
10.80805 9.80374 5.59902 0.016441 0.052742 0.012805
10.05045 11.34670 6.01742 -0.080863 -0.040062 -0.000199
11.05752 11.79602 8.94838 -0.005310 0.003367 0.005622
11.09458 7.60703 7.81929 -0.002756 0.001201 -0.002754
10.81503 8.06544 9.51369 -0.003514 0.004557 0.001954
12.26623 8.64588 8.67023 -0.000195 -0.002047 -0.000976
14.88345 10.88961 6.18269 -0.112685 0.026431 -0.019927
13.84820 9.74363 5.27914 -0.010702 0.056879 0.039468
13.86602 9.73821 7.06107 0.029815 0.012076 -0.073579
13.27890 12.92874 7.86763 -0.043804 0.006491 0.026763
13.32629 12.64958 4.54354 -0.096692 0.056309 -0.021793
6.91482 10.53186 9.52446 -0.000572 -0.007266 -0.007201
6.32290 10.15038 7.18843 0.003053 -0.004905 0.003864
5.03209 6.52472 10.32738 0.002977 0.005544 0.002690
6.11025 8.44638 11.43233 0.005620 0.002975 -0.000304
8.34429 6.21052 8.23948 -0.004808 0.000538 -0.004689
5.97249 5.57598 8.17143 0.002919 0.003679 -0.004091
7.79643 7.37260 5.74307 0.001091 0.002031 -0.003870
6.14842 7.10683 5.65235 0.000034 0.003800 -0.002716
3.98770 9.87777 10.45245 0.004441 0.012082 0.003907
3.31294 8.80599 9.35106 0.001923 -0.001523 0.002659
16.86171 7.68310 3.94466 0.024325 -0.002837 0.075476
18.50698 7.14807 4.32754 0.027781 -0.021649 -0.051068
18.12188 5.77792 7.14829 0.092022 -0.070626 0.053619
15.05746 8.40785 6.22657 -0.044933 -0.121140 0.103428
15.50504 8.28524 7.94136 -0.023345 -0.075108 0.014481
15.04975 6.81940 7.00351 0.191750 -0.005955 0.090385
14.85934 3.99030 3.93723 0.001657 -0.010176 -0.000474
14.85726 5.53490 3.05523 -0.006412 -0.001298 0.003805
14.52468 5.50866 4.79872 0.000578 0.000913 0.002103
17.50463 3.52618 5.74000 0.002724 0.007273 0.003184
17.45851 4.44417 2.27944 -0.002172 -0.005293 -0.009851
19.94943 9.53902 8.09689 0.005138 -0.010036 0.015359
20.23864 10.10636 5.73853 -0.005872 -0.007610 -0.007954
18.19337 13.52975 9.04591 0.001255 0.010392 -0.001275
18.52735 11.22834 9.87204 0.003758 -0.006569 0.005738
16.61251 12.79327 6.22199 -0.004762 0.000816 0.005594
18.61474 14.18561 6.37764 0.000220 -0.000866 0.006370
17.94655 11.65485 4.01130 0.033090 0.073590 0.044669
19.38971 12.49560 4.10088 -0.114325 -0.008211 0.055497
21.24379 11.94286 9.76200 0.082970 -0.079739 0.030471
21.11201 13.46631 9.08982 0.060856 0.077738 -0.030558
-----------------------------------------------------------------------------------
total drift: -0.015437 0.047868 -0.003379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3013771266 eV
energy without entropy= -383.3419262056 energy(sigma->0) = -383.31489349
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.674 1.512 0.017 2.204
4 0.672 1.491 0.013 2.176
5 0.674 1.514 0.017 2.205
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.674 0.966 0.319 1.959
9 0.674 0.966 0.273 1.914
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 0.959 0.319 1.950
14 0.674 0.965 0.270 1.909
15 0.678 0.980 0.236 1.894
16 0.679 0.980 0.240 1.900
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.946 0.010 4.200
20 1.247 2.938 0.011 4.196
21 1.246 2.944 0.011 4.201
22 1.236 2.969 0.005 4.210
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.235 0.014 3.211
30 0.963 2.238 0.014 3.216
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.148 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 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.154 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 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.166
56 0.161 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
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 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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): 304.558
User time (sec): 299.771
System time (sec): 4.787
Elapsed time (sec): 304.666
Maximum memory used (kb): 2903984.
Average memory used (kb): N/A
Minor page faults: 249358
Major page faults: 0
Voluntary context switches: 3275