iterations/neb0_image07_iter16_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:22:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.09 38 1.10 37 1.10 8 1.85
4 0.582 0.352 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.391 0.463- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 22 1.65 21 1.65 5 1.85 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.515- 40 0.97 8 1.68
20 0.416 0.625 0.330- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.487- 14 1.74 15 1.75 16 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.597- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.486 0.352- 3 1.10
39 0.464 0.485 0.470- 3 1.09
40 0.443 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.204 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.423 0.417- 5 1.09
56 0.517 0.415 0.529- 5 1.10
57 0.501 0.343 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.646 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360346410 0.530749330 0.423277970
0.373026500 0.421717400 0.569717640
0.463801000 0.517765330 0.411996900
0.581579850 0.351965670 0.308588160
0.518774300 0.391367200 0.463465510
0.504689910 0.252290320 0.267074850
0.341367670 0.497693500 0.534349690
0.414937240 0.574350220 0.418639050
0.236114560 0.481294270 0.556968890
0.180475760 0.398260190 0.680257240
0.232092470 0.332555840 0.524405730
0.577456120 0.384817500 0.425835510
0.565581770 0.262912490 0.290662130
0.643060920 0.505291290 0.459198980
0.634049700 0.614104050 0.596665140
0.603708170 0.640109410 0.407201570
0.344647910 0.557982650 0.609568030
0.288467860 0.475729290 0.526375730
0.417133300 0.617479530 0.514555770
0.415587710 0.624523460 0.330402190
0.606110730 0.336183380 0.493827520
0.599291080 0.460481650 0.430545790
0.580769590 0.224256980 0.384957130
0.595266690 0.225873110 0.210797380
0.216497960 0.402553360 0.588396140
0.233309810 0.344996200 0.410822380
0.132953030 0.446609580 0.673103580
0.627584120 0.586350460 0.486511850
0.614811460 0.620851100 0.297614450
0.686910370 0.633951480 0.633134240
0.360016360 0.490312470 0.373226540
0.335406000 0.567776950 0.401250190
0.368433420 0.590117860 0.596503880
0.369697350 0.380708710 0.521228570
0.360361180 0.403632800 0.634226260
0.408745630 0.432675860 0.578000530
0.496170510 0.543314510 0.412215180
0.462508130 0.486137100 0.352322150
0.463914710 0.484590030 0.469921380
0.442522410 0.646613080 0.524400810
0.444306400 0.632617780 0.302664170
0.230364030 0.526950710 0.634956230
0.210632280 0.507863850 0.479259570
0.167586570 0.326576310 0.688416520
0.203510490 0.422616340 0.762145440
0.278009180 0.310892720 0.549338060
0.198964530 0.279172340 0.544752250
0.259755970 0.368965490 0.382892980
0.204823660 0.355643900 0.376838370
0.132770130 0.494211700 0.696847180
0.110280750 0.440636680 0.623322990
0.562137410 0.383740870 0.262674940
0.616874360 0.357115390 0.288969100
0.603904070 0.289168560 0.476225780
0.500552740 0.423138160 0.416972040
0.516567960 0.415090250 0.529358160
0.500964200 0.343437940 0.465295190
0.495379080 0.199170510 0.262455340
0.495424230 0.276419490 0.203698170
0.484272880 0.275137510 0.319864590
0.583565600 0.175921600 0.382716140
0.582087820 0.221867790 0.152047200
0.665148770 0.476625080 0.539931330
0.674845650 0.505000780 0.382588650
0.606588780 0.676193690 0.603283660
0.617740870 0.561163850 0.658318170
0.553914020 0.639280130 0.414912060
0.620663930 0.708995510 0.425364290
0.598481170 0.582446450 0.267643850
0.646372630 0.624396600 0.273444560
0.708292870 0.596661300 0.650880910
0.703869270 0.673061410 0.605795810
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)
0.36034641 0.53074933 0.42327797
0.37302650 0.42171740 0.56971764
0.46380100 0.51776533 0.41199690
0.58157985 0.35196567 0.30858816
0.51877430 0.39136720 0.46346551
0.50468991 0.25229032 0.26707485
0.34136767 0.49769350 0.53434969
0.41493724 0.57435022 0.41863905
0.23611456 0.48129427 0.55696889
0.18047576 0.39826019 0.68025724
0.23209247 0.33255584 0.52440573
0.57745612 0.38481750 0.42583551
0.56558177 0.26291249 0.29066213
0.64306092 0.50529129 0.45919898
0.63404970 0.61410405 0.59666514
0.60370817 0.64010941 0.40720157
0.34464791 0.55798265 0.60956803
0.28846786 0.47572929 0.52637573
0.41713330 0.61747953 0.51455577
0.41558771 0.62452346 0.33040219
0.60611073 0.33618338 0.49382752
0.59929108 0.46048165 0.43054579
0.58076959 0.22425698 0.38495713
0.59526669 0.22587311 0.21079738
0.21649796 0.40255336 0.58839614
0.23330981 0.34499620 0.41082238
0.13295303 0.44660958 0.67310358
0.62758412 0.58635046 0.48651185
0.61481146 0.62085110 0.29761445
0.68691037 0.63395148 0.63313424
0.36001636 0.49031247 0.37322654
0.33540600 0.56777695 0.40125019
0.36843342 0.59011786 0.59650388
0.36969735 0.38070871 0.52122857
0.36036118 0.40363280 0.63422626
0.40874563 0.43267586 0.57800053
0.49617051 0.54331451 0.41221518
0.46250813 0.48613710 0.35232215
0.46391471 0.48459003 0.46992138
0.44252241 0.64661308 0.52440081
0.44430640 0.63261778 0.30266417
0.23036403 0.52695071 0.63495623
0.21063228 0.50786385 0.47925957
0.16758657 0.32657631 0.68841652
0.20351049 0.42261634 0.76214544
0.27800918 0.31089272 0.54933806
0.19896453 0.27917234 0.54475225
0.25975597 0.36896549 0.38289298
0.20482366 0.35564390 0.37683837
0.13277013 0.49421170 0.69684718
0.11028075 0.44063668 0.62332299
0.56213741 0.38374087 0.26267494
0.61687436 0.35711539 0.28896910
0.60390407 0.28916856 0.47622578
0.50055274 0.42313816 0.41697204
0.51656796 0.41509025 0.52935816
0.50096420 0.34343794 0.46529519
0.49537908 0.19917051 0.26245534
0.49542423 0.27641949 0.20369817
0.48427288 0.27513751 0.31986459
0.58356560 0.17592160 0.38271614
0.58208782 0.22186779 0.15204720
0.66514877 0.47662508 0.53993133
0.67484565 0.50500078 0.38258865
0.60658878 0.67619369 0.60328366
0.61774087 0.56116385 0.65831817
0.55391402 0.63928013 0.41491206
0.62066393 0.70899551 0.42536429
0.59848117 0.58244645 0.26764385
0.64637263 0.62439660 0.27344456
0.70829287 0.59666130 0.65088091
0.70386927 0.67306141 0.60579581
position of ions in cartesian coordinates (Angst):
10.81039230 10.61498660 6.34916955
11.19079500 8.43434800 8.54576460
13.91403000 10.35530660 6.17995350
17.44739550 7.03931340 4.62882240
15.56322900 7.82734400 6.95198265
15.14069730 5.04580640 4.00612275
10.24103010 9.95387000 8.01524535
12.44811720 11.48700440 6.27958575
7.08343680 9.62588540 8.35453335
5.41427280 7.96520380 10.20385860
6.96277410 6.65111680 7.86608595
17.32368360 7.69635000 6.38753265
16.96745310 5.25824980 4.35993195
19.29182760 10.10582580 6.88798470
19.02149100 12.28208100 8.94997710
18.11124510 12.80218820 6.10802355
10.33943730 11.15965300 9.14352045
8.65403580 9.51458580 7.89563595
12.51399900 12.34959060 7.71833655
12.46763130 12.49046920 4.95603285
18.18332190 6.72366760 7.40741280
17.97873240 9.20963300 6.45818685
17.42308770 4.48513960 5.77435695
17.85800070 4.51746220 3.16196070
6.49493880 8.05106720 8.82594210
6.99929430 6.89992400 6.16233570
3.98859090 8.93219160 10.09655370
18.82752360 11.72700920 7.29767775
18.44434380 12.41702200 4.46421675
20.60731110 12.67902960 9.49701360
10.80049080 9.80624940 5.59839810
10.06218000 11.35553900 6.01875285
11.05300260 11.80235720 8.94755820
11.09092050 7.61417420 7.81842855
10.81083540 8.07265600 9.51339390
12.26236890 8.65351720 8.67000795
14.88511530 10.86629020 6.18322770
13.87524390 9.72274200 5.28483225
13.91744130 9.69180060 7.04882070
13.27567230 12.93226160 7.86601215
13.32919200 12.65235560 4.53996255
6.91092090 10.53901420 9.52434345
6.31896840 10.15727700 7.18889355
5.02759710 6.53152620 10.32624780
6.10531470 8.45232680 11.43218160
8.34027540 6.21785440 8.24007090
5.96893590 5.58344680 8.17128375
7.79267910 7.37930980 5.74339470
6.14470980 7.11287800 5.65257555
3.98310390 9.88423400 10.45270770
3.30842250 8.81273360 9.34984485
16.86412230 7.67481740 3.94012410
18.50623080 7.14230780 4.33453650
18.11712210 5.78337120 7.14338670
15.01658220 8.46276320 6.25458060
15.49703880 8.30180500 7.94037240
15.02892600 6.86875880 6.97942785
14.86137240 3.98341020 3.93683010
14.86272690 5.52838980 3.05547255
14.52818640 5.50275020 4.79796885
17.50696800 3.51843200 5.74074210
17.46263460 4.43735580 2.28070800
19.95446310 9.53250160 8.09896995
20.24536950 10.10001560 5.73882975
18.19766340 13.52387380 9.04925490
18.53222610 11.22327700 9.87477255
16.61742060 12.78560260 6.22368090
18.61991790 14.17991020 6.38046435
17.95443510 11.64892900 4.01465775
19.39117890 12.48793200 4.10166840
21.24878610 11.93322600 9.76321365
21.11607810 13.46122820 9.08693715
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2412
Maximum index for augmentation-charges 4249 (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) : 0.1508019E+04 (-0.4356637E+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 = 15511.81491637
-Hartree energ DENC = -21026.61761081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18445327
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00443093
eigenvalues EBANDS = -1047.20810339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.01917670 eV
energy without entropy = 1508.02360763 energy(sigma->0) = 1508.02065368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258775E+04 (-0.1184101E+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 = 15511.81491637
-Hartree energ DENC = -21026.61761081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18445327
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05040466
eigenvalues EBANDS = -2306.03747279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.24464288 eV
energy without entropy = 249.19423822 energy(sigma->0) = 249.22784133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6054107E+03 (-0.6014824E+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 = 15511.81491637
-Hartree energ DENC = -21026.61761081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18445327
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03388870
eigenvalues EBANDS = -2911.43167194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.16607223 eV
energy without entropy = -356.19996092 energy(sigma->0) = -356.17736846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7687501E+02 (-0.7655377E+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 = 15511.81491637
-Hartree energ DENC = -21026.61761081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18445327
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03034842
eigenvalues EBANDS = -2988.30313948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.04108004 eV
energy without entropy = -433.07142846 energy(sigma->0) = -433.05119618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1803623E+01 (-0.1800627E+01)
number of electron 184.0000027 magnetization
augmentation part 8.2882057 magnetization
Broyden mixing:
rms(total) = 0.42689E+01 rms(broyden)= 0.42664E+01
rms(prec ) = 0.44287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21026.61761081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18445327
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052374
eigenvalues EBANDS = -2990.10693751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84470275 eV
energy without entropy = -434.87522649 energy(sigma->0) = -434.85487733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4604785E+02 (-0.1491270E+02)
number of electron 184.0000019 magnetization
augmentation part 6.4026850 magnetization
Broyden mixing:
rms(total) = 0.20865E+01 rms(broyden)= 0.20857E+01
rms(prec ) = 0.21245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21452.65884071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48415131
PAW double counting = 10145.19287529 -9999.70893761
entropy T*S EENTRO = 0.04118036
eigenvalues EBANDS = -2538.20390494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79685433 eV
energy without entropy = -388.83803470 energy(sigma->0) = -388.81058112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3525776E+01 (-0.1271070E+01)
number of electron 184.0000018 magnetization
augmentation part 6.1045860 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
1.2924 1.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21593.96441193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.74721037
PAW double counting = 15091.40028629 -14946.65321840
entropy T*S EENTRO = 0.04160889
eigenvalues EBANDS = -2400.89917518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27107799 eV
energy without entropy = -385.31268688 energy(sigma->0) = -385.28494762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1421307E+01 (-0.2474284E+00)
number of electron 184.0000018 magnetization
augmentation part 6.2022029 magnetization
Broyden mixing:
rms(total) = 0.42878E+00 rms(broyden)= 0.42871E+00
rms(prec ) = 0.44713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.2666 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21664.35066359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.70488998
PAW double counting = 17337.76893571 -17193.23359473
entropy T*S EENTRO = 0.02615101
eigenvalues EBANDS = -2332.82211116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84977080 eV
energy without entropy = -383.87592181 energy(sigma->0) = -383.85848780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5437077E+00 (-0.8145539E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1720745 magnetization
Broyden mixing:
rms(total) = 0.11529E+00 rms(broyden)= 0.11510E+00
rms(prec ) = 0.13553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
2.2956 1.1295 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21744.69681213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85493349
PAW double counting = 19009.01511287 -18864.78500422
entropy T*S EENTRO = 0.02668860
eigenvalues EBANDS = -2255.77760368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30606312 eV
energy without entropy = -383.33275171 energy(sigma->0) = -383.31495931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5571115E-01 (-0.3665850E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1631695 magnetization
Broyden mixing:
rms(total) = 0.80656E-01 rms(broyden)= 0.80472E-01
rms(prec ) = 0.96271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.2586 1.3555 1.0243 1.0243 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21762.32902164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36310229
PAW double counting = 19085.24037958 -18940.97673080
entropy T*S EENTRO = 0.03220116
eigenvalues EBANDS = -2238.63690452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25035196 eV
energy without entropy = -383.28255312 energy(sigma->0) = -383.26108568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2795853E-01 (-0.3365115E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1593925 magnetization
Broyden mixing:
rms(total) = 0.68404E-01 rms(broyden)= 0.68357E-01
rms(prec ) = 0.82756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.2285 1.5170 0.9011 0.9011 1.0647 1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21774.64035045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61285370
PAW double counting = 19082.96576218 -18938.65492058
entropy T*S EENTRO = 0.04250141
eigenvalues EBANDS = -2226.60486166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22239343 eV
energy without entropy = -383.26489484 energy(sigma->0) = -383.23656057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.1126464E-02 (-0.3263639E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1572436 magnetization
Broyden mixing:
rms(total) = 0.10624E+00 rms(broyden)= 0.10586E+00
rms(prec ) = 0.12169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
2.3443 2.3443 1.1396 1.1396 0.9293 0.5637 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21790.40441521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91239534
PAW double counting = 19078.43106237 -18934.07378849
entropy T*S EENTRO = 0.03972393
eigenvalues EBANDS = -2211.18286686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22126696 eV
energy without entropy = -383.26099089 energy(sigma->0) = -383.23450827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2270035E-01 (-0.2236503E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1579788 magnetization
Broyden mixing:
rms(total) = 0.84574E-01 rms(broyden)= 0.84117E-01
rms(prec ) = 0.93948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.3371 2.3371 1.1698 1.1698 1.0131 0.5493 0.5493 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21804.87849282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15782816
PAW double counting = 19060.00079691 -18915.59112110
entropy T*S EENTRO = 0.04125307
eigenvalues EBANDS = -2196.98545280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19856662 eV
energy without entropy = -383.23981968 energy(sigma->0) = -383.21231764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.7040356E-02 (-0.4134740E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1573289 magnetization
Broyden mixing:
rms(total) = 0.28929E-01 rms(broyden)= 0.28738E-01
rms(prec ) = 0.37675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.7007 2.7007 1.0604 1.0604 1.0256 1.0256 0.5649 0.5649 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21807.58289097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20712987
PAW double counting = 19063.02191270 -18918.61029993
entropy T*S EENTRO = 0.03842381
eigenvalues EBANDS = -2194.32242371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19152626 eV
energy without entropy = -383.22995008 energy(sigma->0) = -383.20433420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5019719E-02 (-0.7312292E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1551746 magnetization
Broyden mixing:
rms(total) = 0.29599E-01 rms(broyden)= 0.29597E-01
rms(prec ) = 0.35777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
3.1176 2.5486 1.1896 1.1896 1.1149 1.1149 1.0047 0.5532 0.5532 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21819.21951865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37484992
PAW double counting = 19039.19249945 -18894.75783783
entropy T*S EENTRO = 0.03830540
eigenvalues EBANDS = -2182.88146625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19654598 eV
energy without entropy = -383.23485138 energy(sigma->0) = -383.20931445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9691248E-02 (-0.1539902E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1523593 magnetization
Broyden mixing:
rms(total) = 0.18563E-01 rms(broyden)= 0.18426E-01
rms(prec ) = 0.23476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
3.2636 2.5655 1.4350 1.4350 1.0099 1.0099 0.9315 0.9315 0.5514 0.5514
0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21827.47772703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46887482
PAW double counting = 19029.48110144 -18885.04333804
entropy T*S EENTRO = 0.03994665
eigenvalues EBANDS = -2174.73171704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20623723 eV
energy without entropy = -383.24618388 energy(sigma->0) = -383.21955278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1183395E-01 (-0.4301095E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1525289 magnetization
Broyden mixing:
rms(total) = 0.18686E-01 rms(broyden)= 0.18568E-01
rms(prec ) = 0.22227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
4.1582 2.4958 1.9319 1.1285 1.1285 1.1890 1.1890 0.9633 0.5647 0.5647
0.5540 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21833.52533584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50069943
PAW double counting = 19015.32585664 -18870.88541068
entropy T*S EENTRO = 0.03802761
eigenvalues EBANDS = -2168.72853029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21807118 eV
energy without entropy = -383.25609879 energy(sigma->0) = -383.23074705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8505565E-02 (-0.4233806E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1535211 magnetization
Broyden mixing:
rms(total) = 0.11612E-01 rms(broyden)= 0.11591E-01
rms(prec ) = 0.13533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
4.7171 2.4033 2.4033 1.2406 1.2406 1.0914 1.0914 0.9736 0.5642 0.5642
0.7233 0.6546 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21839.70195806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54177430
PAW double counting = 19004.15081993 -18859.70493888
entropy T*S EENTRO = 0.03852166
eigenvalues EBANDS = -2162.60741768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22657675 eV
energy without entropy = -383.26509841 energy(sigma->0) = -383.23941730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6867487E-02 (-0.9131746E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1533282 magnetization
Broyden mixing:
rms(total) = 0.80839E-02 rms(broyden)= 0.80495E-02
rms(prec ) = 0.91809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
5.1287 2.3964 2.3964 1.2666 1.2666 1.2148 0.9797 0.9797 0.9221 0.9221
0.5656 0.5656 0.6032 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21842.43532048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55701355
PAW double counting = 19006.49217453 -18862.04751896
entropy T*S EENTRO = 0.03912730
eigenvalues EBANDS = -2159.89554215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23344423 eV
energy without entropy = -383.27257154 energy(sigma->0) = -383.24648667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5048597E-02 (-0.5769956E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1527895 magnetization
Broyden mixing:
rms(total) = 0.44506E-02 rms(broyden)= 0.44404E-02
rms(prec ) = 0.53722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
5.9606 2.7991 2.4542 1.7141 1.7141 1.0991 1.0483 1.0483 0.9526 0.9526
0.8069 0.5644 0.5644 0.6397 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21843.66547168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55756780
PAW double counting = 19010.19400972 -18865.74862932
entropy T*S EENTRO = 0.03907626
eigenvalues EBANDS = -2158.67166757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23849283 eV
energy without entropy = -383.27756909 energy(sigma->0) = -383.25151825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7254872E-02 (-0.4580522E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1524377 magnetization
Broyden mixing:
rms(total) = 0.22905E-02 rms(broyden)= 0.22869E-02
rms(prec ) = 0.28053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
6.6345 3.1752 2.3884 1.7043 1.7043 1.2779 0.9808 0.9808 1.0770 1.0770
0.8208 0.8208 0.5646 0.5646 0.6376 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.16538600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55455898
PAW double counting = 19016.52235280 -18872.07679970
entropy T*S EENTRO = 0.03892765
eigenvalues EBANDS = -2157.17602341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24574770 eV
energy without entropy = -383.28467535 energy(sigma->0) = -383.25872359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2660796E-02 (-0.1192349E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1524108 magnetization
Broyden mixing:
rms(total) = 0.19639E-02 rms(broyden)= 0.19573E-02
rms(prec ) = 0.23453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
6.9448 3.2635 2.3587 1.7302 1.7302 1.3310 1.0419 1.0419 1.1398 1.1398
0.9917 0.8181 0.8181 0.5646 0.5646 0.6344 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.56847806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54982574
PAW double counting = 19016.81346970 -18872.36798537
entropy T*S EENTRO = 0.03880798
eigenvalues EBANDS = -2156.77067045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24840850 eV
energy without entropy = -383.28721648 energy(sigma->0) = -383.26134449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1700628E-02 (-0.8601907E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1525838 magnetization
Broyden mixing:
rms(total) = 0.10553E-02 rms(broyden)= 0.10507E-02
rms(prec ) = 0.13337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
7.5181 3.7859 2.2225 2.2225 1.5364 1.5364 1.1019 1.1019 1.0656 1.0656
0.9647 0.9647 0.9332 0.5646 0.5646 0.8145 0.6430 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.69760233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54611064
PAW double counting = 19015.82452753 -18871.37863124
entropy T*S EENTRO = 0.03892830
eigenvalues EBANDS = -2156.64006399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25010913 eV
energy without entropy = -383.28903742 energy(sigma->0) = -383.26308523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1422593E-02 (-0.6170628E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1525703 magnetization
Broyden mixing:
rms(total) = 0.61910E-03 rms(broyden)= 0.61787E-03
rms(prec ) = 0.78959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
7.9383 4.0320 2.4730 2.4730 1.5771 1.5771 1.1237 1.1237 1.0812 1.0812
1.0715 0.9580 0.9580 0.8312 0.8312 0.5646 0.5646 0.6406 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.81233152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54332327
PAW double counting = 19016.71947472 -18872.27350841
entropy T*S EENTRO = 0.03889097
eigenvalues EBANDS = -2156.52400272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25153172 eV
energy without entropy = -383.29042269 energy(sigma->0) = -383.26449538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6239278E-03 (-0.2407097E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1525602 magnetization
Broyden mixing:
rms(total) = 0.49349E-03 rms(broyden)= 0.49277E-03
rms(prec ) = 0.60742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
8.3788 4.6717 2.5871 2.5871 1.7015 1.7015 1.1349 1.1349 1.3714 0.9859
0.9859 1.0766 1.0766 0.5646 0.5646 0.9819 0.8439 0.8439 0.6419 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.84355067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54213607
PAW double counting = 19016.31408444 -18871.86787708
entropy T*S EENTRO = 0.03890343
eigenvalues EBANDS = -2156.49247381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25215565 eV
energy without entropy = -383.29105908 energy(sigma->0) = -383.26512346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4480885E-03 (-0.2155356E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1525313 magnetization
Broyden mixing:
rms(total) = 0.56527E-03 rms(broyden)= 0.56382E-03
rms(prec ) = 0.63777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
8.6087 5.2562 2.8613 2.5654 1.8390 1.8390 1.1590 1.1590 1.2333 1.0914
1.0914 0.9736 0.9736 1.0688 1.0688 0.5646 0.5646 0.8421 0.8421 0.6425
0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.84337218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54147057
PAW double counting = 19016.13733827 -18871.69124991
entropy T*S EENTRO = 0.03886478
eigenvalues EBANDS = -2156.49227724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25260374 eV
energy without entropy = -383.29146852 energy(sigma->0) = -383.26555866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1373628E-03 (-0.7022771E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1525244 magnetization
Broyden mixing:
rms(total) = 0.22406E-03 rms(broyden)= 0.22010E-03
rms(prec ) = 0.26699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7433
8.6875 5.4426 3.1064 2.5632 1.9269 1.9269 1.1306 1.1306 1.3019 1.3019
0.9986 0.9986 1.0792 1.0792 1.1057 0.2644 0.5646 0.5646 0.8577 0.8577
0.8211 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.84091261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54129987
PAW double counting = 19015.89878357 -18871.45271798
entropy T*S EENTRO = 0.03890823
eigenvalues EBANDS = -2156.49472415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25274110 eV
energy without entropy = -383.29164933 energy(sigma->0) = -383.26571051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6992722E-04 (-0.2820565E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1525252 magnetization
Broyden mixing:
rms(total) = 0.24798E-03 rms(broyden)= 0.24767E-03
rms(prec ) = 0.27666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
8.7409 5.6592 3.0993 2.6499 2.1268 2.1268 1.4168 1.4168 1.1540 1.1540
1.0813 1.0813 0.9895 0.9895 0.2644 0.5646 0.5646 1.0222 1.0222 0.8521
0.8521 0.8182 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.84086885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54126127
PAW double counting = 19015.79897662 -18871.35289334
entropy T*S EENTRO = 0.03890761
eigenvalues EBANDS = -2156.49481631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25281103 eV
energy without entropy = -383.29171864 energy(sigma->0) = -383.26578023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3319189E-04 (-0.1483228E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1525285 magnetization
Broyden mixing:
rms(total) = 0.95938E-04 rms(broyden)= 0.95157E-04
rms(prec ) = 0.11145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
8.8607 5.8694 3.5243 2.5070 2.2717 2.2717 1.3884 1.3884 1.1492 1.1492
1.2004 1.2004 0.2644 1.0504 1.0504 0.5646 0.5646 0.9732 0.9732 0.9140
0.9140 0.8556 0.8556 0.6429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.84020240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54122632
PAW double counting = 19015.84361945 -18871.39755136
entropy T*S EENTRO = 0.03889703
eigenvalues EBANDS = -2156.49545524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25284422 eV
energy without entropy = -383.29174125 energy(sigma->0) = -383.26580990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1853003E-04 (-0.8028617E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1525207 magnetization
Broyden mixing:
rms(total) = 0.96980E-04 rms(broyden)= 0.96583E-04
rms(prec ) = 0.10858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8087
8.9130 6.1499 3.9848 2.5896 2.2978 2.0189 2.0189 1.4616 1.4616 1.1691
1.1691 0.2644 1.3289 0.5646 0.5646 0.9974 0.9974 1.0697 1.0697 0.6431
0.9862 0.9862 0.8446 0.8446 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.84135762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54134780
PAW double counting = 19015.86076587 -18871.41471116
entropy T*S EENTRO = 0.03889105
eigenvalues EBANDS = -2156.49442066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25286275 eV
energy without entropy = -383.29175380 energy(sigma->0) = -383.26582643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1233606E-04 (-0.6377452E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1525127 magnetization
Broyden mixing:
rms(total) = 0.57457E-04 rms(broyden)= 0.57257E-04
rms(prec ) = 0.64042E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8133
8.9435 6.4968 4.4336 2.7838 2.4896 1.8375 1.7674 1.7674 1.1976 1.1976
1.2099 1.2099 0.2644 0.5646 0.5646 1.1388 1.1388 1.0330 1.0330 0.9809
0.9809 0.9680 0.6431 0.8448 0.8448 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.84021497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54139154
PAW double counting = 19015.85075000 -18871.40469737
entropy T*S EENTRO = 0.03889075
eigenvalues EBANDS = -2156.49561701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25287508 eV
energy without entropy = -383.29176583 energy(sigma->0) = -383.26583867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4068927E-05 (-0.2047864E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1525127 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15511.81491637
-Hartree energ DENC = -21845.83838006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54134650
PAW double counting = 19015.84145951 -18871.39540430
entropy T*S EENTRO = 0.03889221
eigenvalues EBANDS = -2156.49741498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25287915 eV
energy without entropy = -383.29177136 energy(sigma->0) = -383.26584322
--------------------------------------------------------------------------------------------------------
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 -57.6204 2 -57.5423 3 -57.8355 4 -57.7193 5 -57.4768
6 -58.0442 7 -93.1866 8 -93.4189 9 -93.2922 10 -93.0068
11 -92.9605 12 -93.2060 13 -93.6102 14 -93.3242 15 -93.0360
16 -93.2240 17 -79.4842 18 -79.9209 19 -80.4158 20 -80.1381
21 -79.5389 22 -79.9728 23 -80.5175 24 -80.2997 25 -72.1712
26 -72.3533 27 -72.4963 28 -72.1839 29 -72.7033 30 -72.3821
31 -41.7332 32 -41.6674 33 -43.5372 34 -41.3541 35 -41.2981
36 -41.3802 37 -41.7594 38 -41.8509 39 -41.7549 40 -44.7569
41 -44.5619 42 -40.0514 43 -39.9526 44 -40.0130 45 -40.0061
46 -39.9191 47 -39.9967 48 -43.0678 49 -43.0801 50 -43.1916
51 -43.2047 52 -41.8584 53 -41.7610 54 -43.6389 55 -41.5231
56 -41.4278 57 -41.4563 58 -41.8254 59 -41.8816 60 -41.8158
61 -44.8263 62 -44.7332 63 -40.0721 64 -40.0466 65 -40.1111
66 -40.0804 67 -40.1860 68 -40.1886 69 -43.4189 70 -43.3900
71 -43.0917 72 -43.1053
E-fermi : -5.3446 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0792 2.00000
2 -24.9253 2.00000
3 -24.5170 2.00000
4 -24.4184 2.00000
5 -24.2897 2.00000
6 -24.2151 2.00000
7 -23.7632 2.00000
8 -23.6905 2.00000
9 -20.8913 2.00000
10 -20.6799 2.00000
11 -20.5418 2.00000
12 -20.4957 2.00000
13 -19.8261 2.00000
14 -19.7301 2.00000
15 -17.4339 2.00000
16 -17.2999 2.00000
17 -16.9335 2.00000
18 -16.7362 2.00000
19 -16.4491 2.00000
20 -16.3110 2.00000
21 -13.7616 2.00000
22 -13.7359 2.00000
23 -13.4794 2.00000
24 -13.3246 2.00000
25 -13.0510 2.00000
26 -12.9724 2.00000
27 -12.5517 2.00000
28 -12.4220 2.00000
29 -12.4076 2.00000
30 -12.3365 2.00000
31 -11.8357 2.00000
32 -11.7901 2.00000
33 -11.7630 2.00000
34 -11.6083 2.00000
35 -11.5117 2.00000
36 -11.4777 2.00000
37 -10.7532 2.00000
38 -10.6495 2.00000
39 -10.3729 2.00000
40 -10.3366 2.00000
41 -10.1156 2.00000
42 -10.0444 2.00000
43 -9.9025 2.00000
44 -9.8564 2.00000
45 -9.8233 2.00000
46 -9.8058 2.00000
47 -9.7454 2.00000
48 -9.6766 2.00000
49 -9.5387 2.00000
50 -9.5105 2.00000
51 -9.4208 2.00000
52 -9.3715 2.00000
53 -9.2433 2.00000
54 -9.1908 2.00000
55 -9.1311 2.00000
56 -9.0974 2.00000
57 -8.8635 2.00000
58 -8.8177 2.00000
59 -8.7819 2.00000
60 -8.6699 2.00000
61 -8.6430 2.00000
62 -8.4694 2.00000
63 -8.3503 2.00000
64 -8.2653 2.00000
65 -8.2453 2.00000
66 -8.1577 2.00000
67 -8.0605 2.00000
68 -7.9966 2.00000
69 -7.8627 2.00000
70 -7.7978 2.00000
71 -7.7552 2.00000
72 -7.5680 2.00000
73 -7.4994 2.00000
74 -7.4153 2.00000
75 -7.3424 2.00000
76 -7.2581 2.00000
77 -7.2207 2.00000
78 -7.1800 2.00000
79 -7.0781 2.00000
80 -7.0249 2.00000
81 -6.8817 2.00000
82 -6.8345 2.00000
83 -6.7391 2.00000
84 -6.5692 2.00000
85 -6.2986 2.00000
86 -6.2600 2.00000
87 -6.0505 2.00001
88 -5.9931 2.00005
89 -5.8715 2.00124
90 -5.5709 2.06786
91 -5.5303 2.03196
92 -5.4789 1.89888
93 -0.9609 -0.00000
94 -0.7033 -0.00000
95 -0.5905 -0.00000
96 -0.4712 -0.00000
97 -0.2999 -0.00000
98 -0.2785 -0.00000
99 -0.1155 -0.00000
100 -0.0249 -0.00000
101 0.0372 0.00000
102 0.1731 0.00000
103 0.2071 0.00000
104 0.2374 0.00000
105 0.2893 0.00000
106 0.3430 0.00000
107 0.4063 0.00000
108 0.4225 0.00000
109 0.4838 0.00000
110 0.5130 0.00000
111 0.5334 0.00000
112 0.5718 0.00000
113 0.6231 0.00000
114 0.6668 0.00000
115 0.7064 0.00000
116 0.7221 0.00000
117 0.7474 0.00000
118 0.7731 0.00000
119 0.8190 0.00000
120 0.8508 0.00000
121 0.8667 0.00000
122 0.8848 0.00000
123 0.9086 0.00000
124 0.9317 0.00000
125 0.9831 0.00000
126 1.0236 0.00000
127 1.0556 0.00000
128 1.0737 0.00000
129 1.0918 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.288 -3.093 0.025 -0.194 -0.115 0.004 -0.030 -0.018
-3.093 1.338 -0.018 0.157 0.084 -0.002 0.017 0.010
0.025 -0.018 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.115 0.084 0.003 -0.006 1.597 -0.006 0.002 0.129
0.004 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3085.66386 5748.43722 6677.70147 1175.87467 1095.21734 -990.67469
Hartree 5146.15768 7778.32940 8921.34264 953.51409 930.54429 -944.48711
E(xc) -724.41425 -723.90176 -724.51153 0.62062 0.40184 0.02409
Local -10211.98042-15489.90966-17603.68645 -2086.74095 -2011.95362 1947.64148
n-local -63.53237 -63.88142 -66.02927 0.68124 0.55793 0.87223
augment 10.03170 9.33967 11.84521 -2.18220 -0.59242 -0.50033
Kinetic 2735.99191 2720.34634 2759.71181 -43.70628 -14.34572 -12.45600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3191503 -8.4774664 -10.8633773 -1.9388145 -0.1703609 0.4196783
in kB -1.6589924 -1.5091560 -1.9338952 -0.3451472 -0.0303276 0.0747110
external PRESSURE = -1.7006812 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.981E+02 -.167E+02 0.116E+03 -.967E+02 0.164E+02 -.112E+03 -.139E+01 0.327E+00 -.344E+01 0.651E-04 0.436E-04 0.223E-04
-.185E+02 0.129E+03 -.823E+02 0.168E+02 -.126E+03 0.815E+02 0.174E+01 -.246E+01 0.776E+00 0.671E-04 0.276E-04 0.710E-04
-.275E+02 -.589E+01 0.483E+02 0.251E+02 0.798E+01 -.479E+02 0.225E+01 -.192E+01 -.386E+00 0.162E-04 0.471E-04 0.103E-04
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0.619E+02 0.623E+02 -.736E+02 -.589E+02 -.625E+02 0.728E+02 -.301E+01 0.108E+00 0.711E+00 0.524E-04 0.191E-04 0.418E-04
0.114E+03 0.959E+02 0.772E+02 -.111E+03 -.957E+02 -.763E+02 -.294E+01 -.198E+00 -.841E+00 0.456E-04 0.548E-04 0.614E-04
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0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.146E+01 -.286E+02 0.149E-03 -.142E-04 0.550E-05
0.153E+03 -.264E+01 0.461E+02 -.152E+03 -.729E+01 -.571E+02 -.999E+00 0.994E+01 0.110E+02 0.238E-03 0.124E-03 0.226E-04
0.348E+01 -.258E+03 -.167E+03 -.324E+02 0.250E+03 0.185E+03 0.288E+02 0.817E+01 -.178E+02 0.870E-04 -.162E-05 -.372E-05
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0.133E+03 0.643E+02 -.548E+02 -.133E+03 -.658E+02 0.554E+02 -.259E+00 0.156E+01 -.610E+00 -.341E-04 0.152E-03 0.210E-03
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0.223E+02 0.432E+02 0.690E+02 -.223E+02 -.470E+02 -.726E+02 0.103E+00 0.384E+01 0.360E+01 0.207E-04 0.256E-04 0.882E-05
0.673E+02 -.540E+02 0.447E+02 -.710E+02 0.575E+02 -.464E+02 0.361E+01 -.353E+01 0.163E+01 0.363E-04 -.891E-05 0.112E-04
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0.441E+01 0.729E+02 0.258E+02 -.489E+01 -.769E+02 -.293E+02 0.484E+00 0.404E+01 0.350E+01 0.221E-04 0.359E-05 0.182E-04
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0.567E+01 0.310E+02 0.677E+02 -.594E+01 -.342E+02 -.723E+02 0.180E+00 0.312E+01 0.442E+01 0.371E-05 0.101E-04 -.813E-05
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0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.578E+01 0.205E+01 0.225E+01 -.630E+00 -.126E-04 -.200E-04 0.314E-04
-.339E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 0.105E-03 0.659E-04 -.466E-04
0.843E+02 0.142E+01 0.623E+02 -.903E+02 -.222E-01 -.660E+02 0.602E+01 -.140E+01 0.364E+01 -.103E-03 0.338E-04 -.570E-04
0.343E+02 -.776E+02 -.371E+02 -.344E+02 0.843E+02 0.397E+02 0.687E-01 -.673E+01 -.262E+01 -.131E-04 -.123E-03 -.605E-04
0.843E+02 0.423E+01 0.468E+02 -.891E+02 -.511E+01 -.520E+02 0.487E+01 0.890E+00 0.523E+01 0.745E-04 0.366E-04 0.967E-04
0.172E+02 -.341E+02 0.690E+02 -.199E+02 0.371E+02 -.723E+02 0.273E+01 -.305E+01 0.328E+01 -.244E-06 0.101E-04 0.127E-04
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-.318E+02 0.102E+03 -.194E+02 0.314E+02 -.110E+03 0.174E+02 0.421E+00 0.782E+01 0.202E+01 -.550E-05 -.358E-05 0.171E-04
0.321E+02 -.995E+01 0.323E+02 -.348E+02 0.131E+02 -.359E+02 0.282E+01 -.326E+01 0.351E+01 0.113E-04 0.804E-05 0.720E-05
0.919E+01 -.836E+01 -.762E+02 -.948E+01 0.106E+02 0.812E+02 0.320E+00 -.232E+01 -.487E+01 0.850E-05 0.170E-05 0.158E-04
0.428E+02 0.648E+02 -.200E+02 -.454E+02 -.696E+02 0.203E+02 0.268E+01 0.467E+01 -.164E+00 0.916E-05 -.172E-05 0.181E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.337E+00 0.122E-04 0.128E-04 0.153E-04
0.354E+02 -.639E+01 0.690E+02 -.368E+02 0.872E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 0.461E-05 0.202E-04 0.375E-05
0.569E+02 0.541E+01 -.224E+02 -.599E+02 -.320E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 0.781E-05 0.139E-04 0.185E-04
-.227E+02 0.128E+03 -.135E+02 0.236E+02 -.136E+03 0.134E+02 -.805E+00 0.825E+01 0.887E-01 0.118E-05 -.161E-04 0.163E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.809E+00 0.763E+01 0.129E-04 0.115E-04 0.426E-04
-.582E+02 0.210E+02 -.400E+02 0.595E+02 -.223E+02 0.425E+02 -.136E+01 0.124E+01 -.248E+01 -.109E-04 0.153E-04 -.151E-05
-.706E+02 0.154E+01 0.335E+02 0.726E+02 -.156E+01 -.359E+02 -.197E+01 0.159E-01 0.236E+01 -.156E-04 0.172E-04 0.141E-04
0.111E+02 -.524E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.168E+01 -.255E+01 -.273E+00 0.678E-05 -.194E-04 -.194E-04
0.449E+00 0.133E+02 -.525E+02 -.149E+01 -.155E+02 0.544E+02 0.103E+01 0.219E+01 -.195E+01 0.357E-05 0.124E-04 -.258E-04
0.251E+02 -.371E+02 0.155E+01 -.281E+02 0.371E+02 -.132E+01 0.298E+01 0.642E-02 -.241E+00 0.144E-04 -.208E-05 0.759E-05
-.230E+02 -.652E+02 0.703E+00 0.240E+02 0.681E+02 -.172E+00 -.102E+01 -.285E+01 -.547E+00 -.720E-05 -.260E-04 0.984E-05
0.182E+02 0.318E+02 0.666E+02 -.218E+02 -.373E+02 -.699E+02 0.354E+01 0.540E+01 0.326E+01 0.162E-04 0.379E-04 0.310E-04
-.900E+02 -.255E+02 0.535E+02 0.968E+02 0.261E+02 -.562E+02 -.670E+01 -.589E+00 0.264E+01 -.535E-04 -.558E-05 0.334E-04
-.790E+02 0.413E+02 -.379E+02 0.834E+02 -.465E+02 0.398E+02 -.447E+01 0.521E+01 -.198E+01 -.680E-04 0.522E-04 -.411E-04
-.677E+02 -.730E+02 0.137E+02 0.712E+02 0.785E+02 -.165E+02 -.354E+01 -.553E+01 0.278E+01 -.613E-04 -.750E-04 0.150E-04
-----------------------------------------------------------------------------------------------
-.426E+02 0.209E+02 0.929E+02 0.568E-13 0.355E-12 -.270E-12 0.426E+02 -.209E+02 -.929E+02 0.611E-03 0.143E-02 0.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81039 10.61499 6.34917 -0.015779 0.032735 -0.006589
11.19080 8.43435 8.54576 0.002438 -0.001013 0.000314
13.91403 10.35531 6.17995 -0.145861 0.165756 0.068115
17.44740 7.03931 4.62882 0.044618 -0.015013 -0.014952
15.56323 7.82734 6.95198 -0.019581 -0.109136 -0.125640
15.14070 5.04581 4.00612 0.000905 0.003939 -0.000828
10.24103 9.95387 8.01525 -0.020738 0.004599 0.019279
12.44812 11.48700 6.27959 0.062326 0.040449 -0.054964
7.08344 9.62589 8.35453 0.002159 -0.026245 0.003697
5.41427 7.96520 10.20386 0.002948 0.013142 -0.011806
6.96277 6.65112 7.86609 -0.007416 0.015843 -0.005397
17.32368 7.69635 6.38753 -0.041436 -0.107214 0.088609
16.96745 5.25825 4.35993 -0.004169 -0.020240 -0.007514
19.29183 10.10583 6.88798 0.043572 -0.002318 0.047035
19.02149 12.28208 8.94998 0.122436 0.055464 0.108694
18.11125 12.80219 6.10802 -0.005248 0.000854 0.162548
10.33944 11.15965 9.14352 0.000283 -0.002868 -0.002174
8.65404 9.51459 7.89564 0.006670 0.004155 0.000121
12.51400 12.34959 7.71834 -0.065124 0.086803 -0.002967
12.46763 12.49047 4.95603 -0.097874 0.140691 -0.046943
18.18332 6.72367 7.40741 0.223832 -0.055737 -0.000438
17.97873 9.20963 6.45819 0.012949 0.006209 -0.003647
17.42309 4.48514 5.77436 -0.006004 -0.000537 0.001838
17.85800 4.51746 3.16196 -0.001229 -0.000662 -0.004363
6.49494 8.05107 8.82594 0.001811 0.010271 -0.001144
6.99929 6.89992 6.16234 -0.003665 0.001432 0.000322
3.98859 8.93219 10.09655 0.005535 -0.003009 -0.000255
18.82752 11.72701 7.29768 -0.071118 0.018982 -0.190664
18.44434 12.41702 4.46422 0.000450 -0.006843 -0.005179
20.60731 12.67903 9.49701 0.008451 -0.001521 -0.010381
10.80049 9.80625 5.59840 0.017467 0.021465 0.000162
10.06218 11.35554 6.01875 -0.092129 0.001254 -0.012533
11.05300 11.80236 8.94756 0.003412 0.004523 0.004461
11.09092 7.61417 7.81843 -0.001146 0.000497 0.002123
10.81084 8.07266 9.51339 0.000216 0.002398 -0.003670
12.26237 8.65352 8.67001 -0.001569 -0.002909 -0.001093
14.88512 10.86629 6.18323 0.064207 0.166300 -0.018106
13.87524 9.72274 5.28483 -0.093381 0.000260 -0.138074
13.91744 9.69180 7.04882 -0.133056 0.049333 0.099988
13.27567 12.93226 7.86601 -0.003221 0.015668 0.009729
13.32919 12.65236 4.53996 -0.036306 0.015072 0.013332
6.91092 10.53901 9.52434 -0.001072 0.002879 0.001974
6.31897 10.15728 7.18889 -0.002854 0.003130 -0.007237
5.02760 6.53153 10.32625 -0.000249 -0.006910 0.004506
6.10531 8.45233 11.43218 0.003870 0.003566 0.002359
8.34028 6.21785 8.24007 0.004994 -0.004443 -0.002980
5.96894 5.58345 8.17128 -0.003610 -0.006071 -0.000200
7.79268 7.37931 5.74339 -0.003246 0.000644 -0.001807
6.14471 7.11288 5.65258 0.004105 0.002931 0.000201
3.98310 9.88423 10.45271 0.002282 -0.000806 -0.003470
3.30842 8.81273 9.34984 0.006187 0.002065 0.007795
16.86412 7.67482 3.94012 0.004948 0.008945 0.026285
18.50623 7.14231 4.33454 0.027020 -0.009173 -0.040137
18.11712 5.78337 7.14339 0.042187 -0.067644 0.023935
15.01658 8.46276 6.25458 0.083345 -0.133382 -0.068148
15.49704 8.30180 7.94037 0.034639 -0.069100 0.083485
15.02893 6.86876 6.97943 0.136016 -0.170832 0.111792
14.86137 3.98341 3.93683 0.008269 -0.001201 0.001880
14.86273 5.52839 3.05547 -0.006415 -0.000862 0.000685
14.52819 5.50275 4.79797 0.001286 -0.001984 0.002730
17.50697 3.51843 5.74074 0.004647 0.008450 -0.002119
17.46263 4.43736 2.28071 0.000144 -0.000418 -0.001142
19.95446 9.53250 8.09897 -0.014476 -0.001779 -0.026607
20.24537 10.10002 5.73883 -0.020010 -0.000779 0.000325
18.19766 13.52387 9.04925 -0.010713 0.004844 -0.014062
18.53223 11.22328 9.87477 -0.014800 -0.024917 0.008363
16.61742 12.78560 6.22368 0.013755 -0.001407 -0.008718
18.61992 14.17991 6.38046 -0.007867 -0.023997 -0.016207
17.95444 11.64893 4.01466 -0.047723 -0.043284 -0.036427
19.39118 12.48793 4.10167 0.063473 0.012285 -0.020166
21.24879 11.93323 9.76321 -0.039456 0.055145 -0.023578
21.11608 13.46123 9.08694 -0.029309 -0.058721 0.035646
-----------------------------------------------------------------------------------
total drift: -0.000462 0.027804 0.001976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2528791533 eV
energy without entropy= -383.2917713614 energy(sigma->0) = -383.26584322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.496 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.676 1.519 0.018 2.213
4 0.672 1.493 0.013 2.178
5 0.675 1.520 0.018 2.213
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.673 0.969 0.323 1.965
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.669 0.967 0.339 1.975
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.983 0.239 1.899
16 0.679 0.978 0.238 1.894
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.949 0.011 4.205
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.163 0.002 0.000 0.165
39 0.163 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.165 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
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 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.82 3.05 91.99
total amount of memory used by VASP MPI-rank0 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 312.739
User time (sec): 308.021
System time (sec): 4.719
Elapsed time (sec): 312.859
Maximum memory used (kb): 2866324.
Average memory used (kb): N/A
Minor page faults: 243091
Major page faults: 0
Voluntary context switches: 3708