iterations/neb0_image07_iter9_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:44:35
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 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.10 37 1.10 38 1.10 8 1.84
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.392 0.463- 55 1.08 57 1.09 56 1.10 12 1.84
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 1.84 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.84 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 1.50 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
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 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 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- 49 1.02 48 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 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.73
30 0.687 0.634 0.633- 72 1.01 71 1.01 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 0.596- 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 0.484 0.470- 3 1.10
40 0.442 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 0.203 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 0.500 0.424 0.418- 5 1.08
56 0.516 0.415 0.529- 5 1.10
57 0.501 0.344 0.465- 5 1.09
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 1.50
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 0.647 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360427630 0.530776060 0.423272560
0.373003200 0.421786060 0.569718640
0.463566000 0.517806720 0.412218810
0.581573230 0.351922250 0.308658730
0.518780410 0.391790160 0.463139890
0.504719650 0.252207260 0.267079530
0.341330190 0.497780470 0.534346700
0.415127740 0.573989020 0.418784850
0.236099300 0.481325090 0.556982510
0.180439850 0.398371640 0.680219870
0.232061170 0.332657170 0.524378710
0.577026000 0.384966720 0.425894450
0.565615590 0.262835360 0.290674890
0.643195610 0.505242690 0.459266250
0.634288320 0.614172410 0.596862800
0.603737490 0.640055350 0.407694750
0.344616620 0.558043660 0.609551090
0.288401710 0.475806170 0.526377750
0.417234440 0.617318560 0.514310430
0.415797760 0.624083540 0.330848790
0.605749520 0.336290640 0.493692830
0.599311470 0.460431900 0.430505950
0.580822200 0.224164680 0.384961790
0.595293600 0.225803900 0.210815270
0.216470920 0.402643190 0.588398720
0.233280240 0.345060100 0.410827360
0.132912230 0.446677330 0.673092580
0.627540010 0.586312280 0.486111650
0.614800610 0.620905860 0.297573300
0.686993030 0.633836550 0.632993240
0.359951960 0.490336460 0.373204940
0.335473470 0.567888150 0.401257000
0.368401950 0.590196560 0.596494570
0.369669160 0.380788830 0.521212150
0.360329580 0.403721140 0.634210940
0.408723180 0.432761620 0.577999410
0.496245120 0.542988570 0.412228070
0.462765540 0.485803570 0.352356000
0.464370380 0.484025160 0.469661830
0.442476230 0.646638540 0.524387210
0.444282150 0.632658400 0.302616700
0.230336470 0.527039710 0.634956200
0.210603130 0.507949480 0.479252830
0.167551410 0.326634620 0.688402980
0.203473000 0.422680910 0.762150730
0.277982200 0.310970400 0.549346800
0.198938260 0.279253420 0.544753390
0.259722630 0.369038070 0.382905730
0.204806770 0.355708380 0.376857000
0.132738320 0.494280620 0.696851980
0.110253330 0.440710990 0.623315010
0.562153230 0.383656590 0.262622410
0.616897070 0.357039900 0.289020800
0.603881280 0.289236550 0.476175150
0.500299100 0.423564590 0.417716880
0.516478240 0.415219810 0.529077440
0.500868450 0.344288560 0.464891030
0.495394750 0.199097440 0.262447970
0.495465630 0.276345910 0.203702670
0.484299410 0.275072670 0.319852510
0.583582520 0.175841630 0.382731290
0.582121460 0.221790300 0.152077360
0.665179710 0.476550520 0.539943320
0.674879290 0.504937740 0.382610580
0.606591150 0.676148820 0.603327780
0.617745460 0.561043650 0.658414210
0.553968640 0.639185450 0.414905660
0.620699670 0.708903290 0.425362550
0.598466500 0.582215980 0.267532330
0.646532800 0.624328650 0.273319420
0.708218630 0.596733920 0.650795350
0.703799020 0.672787970 0.605883420
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)
0.36042763 0.53077606 0.42327256
0.37300320 0.42178606 0.56971864
0.46356600 0.51780672 0.41221881
0.58157323 0.35192225 0.30865873
0.51878041 0.39179016 0.46313989
0.50471965 0.25220726 0.26707953
0.34133019 0.49778047 0.53434670
0.41512774 0.57398902 0.41878485
0.23609930 0.48132509 0.55698251
0.18043985 0.39837164 0.68021987
0.23206117 0.33265717 0.52437871
0.57702600 0.38496672 0.42589445
0.56561559 0.26283536 0.29067489
0.64319561 0.50524269 0.45926625
0.63428832 0.61417241 0.59686280
0.60373749 0.64005535 0.40769475
0.34461662 0.55804366 0.60955109
0.28840171 0.47580617 0.52637775
0.41723444 0.61731856 0.51431043
0.41579776 0.62408354 0.33084879
0.60574952 0.33629064 0.49369283
0.59931147 0.46043190 0.43050595
0.58082220 0.22416468 0.38496179
0.59529360 0.22580390 0.21081527
0.21647092 0.40264319 0.58839872
0.23328024 0.34506010 0.41082736
0.13291223 0.44667733 0.67309258
0.62754001 0.58631228 0.48611165
0.61480061 0.62090586 0.29757330
0.68699303 0.63383655 0.63299324
0.35995196 0.49033646 0.37320494
0.33547347 0.56788815 0.40125700
0.36840195 0.59019656 0.59649457
0.36966916 0.38078883 0.52121215
0.36032958 0.40372114 0.63421094
0.40872318 0.43276162 0.57799941
0.49624512 0.54298857 0.41222807
0.46276554 0.48580357 0.35235600
0.46437038 0.48402516 0.46966183
0.44247623 0.64663854 0.52438721
0.44428215 0.63265840 0.30261670
0.23033647 0.52703971 0.63495620
0.21060313 0.50794948 0.47925283
0.16755141 0.32663462 0.68840298
0.20347300 0.42268091 0.76215073
0.27798220 0.31097040 0.54934680
0.19893826 0.27925342 0.54475339
0.25972263 0.36903807 0.38290573
0.20480677 0.35570838 0.37685700
0.13273832 0.49428062 0.69685198
0.11025333 0.44071099 0.62331501
0.56215323 0.38365659 0.26262241
0.61689707 0.35703990 0.28902080
0.60388128 0.28923655 0.47617515
0.50029910 0.42356459 0.41771688
0.51647824 0.41521981 0.52907744
0.50086845 0.34428856 0.46489103
0.49539475 0.19909744 0.26244797
0.49546563 0.27634591 0.20370267
0.48429941 0.27507267 0.31985251
0.58358252 0.17584163 0.38273129
0.58212146 0.22179030 0.15207736
0.66517971 0.47655052 0.53994332
0.67487929 0.50493774 0.38261058
0.60659115 0.67614882 0.60332778
0.61774546 0.56104365 0.65841421
0.55396864 0.63918545 0.41490566
0.62069967 0.70890329 0.42536255
0.59846650 0.58221598 0.26753233
0.64653280 0.62432865 0.27331942
0.70821863 0.59673392 0.65079535
0.70379902 0.67278797 0.60588342
position of ions in cartesian coordinates (Angst):
10.81282890 10.61552120 6.34908840
11.19009600 8.43572120 8.54577960
13.90698000 10.35613440 6.18328215
17.44719690 7.03844500 4.62988095
15.56341230 7.83580320 6.94709835
15.14158950 5.04414520 4.00619295
10.23990570 9.95560940 8.01520050
12.45383220 11.47978040 6.28177275
7.08297900 9.62650180 8.35473765
5.41319550 7.96743280 10.20329805
6.96183510 6.65314340 7.86568065
17.31078000 7.69933440 6.38841675
16.96846770 5.25670720 4.36012335
19.29586830 10.10485380 6.88899375
19.02864960 12.28344820 8.95294200
18.11212470 12.80110700 6.11542125
10.33849860 11.16087320 9.14326635
8.65205130 9.51612340 7.89566625
12.51703320 12.34637120 7.71465645
12.47393280 12.48167080 4.96273185
18.17248560 6.72581280 7.40539245
17.97934410 9.20863800 6.45758925
17.42466600 4.48329360 5.77442685
17.85880800 4.51607800 3.16222905
6.49412760 8.05286380 8.82598080
6.99840720 6.90120200 6.16241040
3.98736690 8.93354660 10.09638870
18.82620030 11.72624560 7.29167475
18.44401830 12.41811720 4.46359950
20.60979090 12.67673100 9.49489860
10.79855880 9.80672920 5.59807410
10.06420410 11.35776300 6.01885500
11.05205850 11.80393120 8.94741855
11.09007480 7.61577660 7.81818225
10.80988740 8.07442280 9.51316410
12.26169540 8.65523240 8.66999115
14.88735360 10.85977140 6.18342105
13.88296620 9.71607140 5.28534000
13.93111140 9.68050320 7.04492745
13.27428690 12.93277080 7.86580815
13.32846450 12.65316800 4.53925050
6.91009410 10.54079420 9.52434300
6.31809390 10.15898960 7.18879245
5.02654230 6.53269240 10.32604470
6.10419000 8.45361820 11.43226095
8.33946600 6.21940800 8.24020200
5.96814780 5.58506840 8.17130085
7.79167890 7.38076140 5.74358595
6.14420310 7.11416760 5.65285500
3.98214960 9.88561240 10.45277970
3.30759990 8.81421980 9.34972515
16.86459690 7.67313180 3.93933615
18.50691210 7.14079800 4.33531200
18.11643840 5.78473100 7.14262725
15.00897300 8.47129180 6.26575320
15.49434720 8.30439620 7.93616160
15.02605350 6.88577120 6.97336545
14.86184250 3.98194880 3.93671955
14.86396890 5.52691820 3.05554005
14.52898230 5.50145340 4.79778765
17.50747560 3.51683260 5.74096935
17.46364380 4.43580600 2.28116040
19.95539130 9.53101040 8.09914980
20.24637870 10.09875480 5.73915870
18.19773450 13.52297640 9.04991670
18.53236380 11.22087300 9.87621315
16.61905920 12.78370900 6.22358490
18.62099010 14.17806580 6.38043825
17.95399500 11.64431960 4.01298495
19.39598400 12.48657300 4.09979130
21.24655890 11.93467840 9.76193025
21.11397060 13.45575940 9.08825130
--------------------------------------------------------------------------------------------------------
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 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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 2414
Maximum index for augmentation-charges 4253 (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) : 0.1508690E+04 (-0.4357194E+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 = 15523.03111407
-Hartree energ DENC = -21036.76118079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25111035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00525413
eigenvalues EBANDS = -1047.67623301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.68950868 eV
energy without entropy = 1508.69476280 energy(sigma->0) = 1508.69126005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259002E+04 (-0.1184071E+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 = 15523.03111407
-Hartree energ DENC = -21036.76118079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25111035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04992243
eigenvalues EBANDS = -2306.73305607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.68786218 eV
energy without entropy = 249.63793975 energy(sigma->0) = 249.67122137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6057664E+03 (-0.6018220E+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 = 15523.03111407
-Hartree energ DENC = -21036.76118079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25111035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03463933
eigenvalues EBANDS = -2912.48420709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.07857194 eV
energy without entropy = -356.11321127 energy(sigma->0) = -356.09011838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7700137E+02 (-0.7668059E+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 = 15523.03111407
-Hartree energ DENC = -21036.76118079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25111035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03048924
eigenvalues EBANDS = -2989.48142368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.07993862 eV
energy without entropy = -433.11042786 energy(sigma->0) = -433.09010170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1806170E+01 (-0.1803150E+01)
number of electron 183.9999995 magnetization
augmentation part 8.2916916 magnetization
Broyden mixing:
rms(total) = 0.42731E+01 rms(broyden)= 0.42705E+01
rms(prec ) = 0.44329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21036.76118079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25111035
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03069616
eigenvalues EBANDS = -2991.28780014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88610816 eV
energy without entropy = -434.91680432 energy(sigma->0) = -434.89634022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4611406E+02 (-0.1491189E+02)
number of electron 183.9999993 magnetization
augmentation part 6.4072410 magnetization
Broyden mixing:
rms(total) = 0.20875E+01 rms(broyden)= 0.20867E+01
rms(prec ) = 0.21256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21463.32493154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.56146916
PAW double counting = 10155.48080235 -10010.00812162
entropy T*S EENTRO = 0.04726855
eigenvalues EBANDS = -2538.80135406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77204750 eV
energy without entropy = -388.81931605 energy(sigma->0) = -388.78780369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3516061E+01 (-0.1306686E+01)
number of electron 183.9999993 magnetization
augmentation part 6.1071248 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
1.2931 1.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21605.50267184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.84512999
PAW double counting = 15113.73303883 -14969.00485578
entropy T*S EENTRO = 0.04482619
eigenvalues EBANDS = -2400.64427381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.25598675 eV
energy without entropy = -385.30081294 energy(sigma->0) = -385.27092881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1434909E+01 (-0.2237433E+00)
number of electron 183.9999991 magnetization
augmentation part 6.2046976 magnetization
Broyden mixing:
rms(total) = 0.42580E+00 rms(broyden)= 0.42575E+00
rms(prec ) = 0.44400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
2.2853 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21675.74353167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.79167103
PAW double counting = 17369.98365089 -17225.46645500
entropy T*S EENTRO = 0.01611720
eigenvalues EBANDS = -2332.67534981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82107770 eV
energy without entropy = -383.83719490 energy(sigma->0) = -383.82645010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5575425E+00 (-0.6214022E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1745187 magnetization
Broyden mixing:
rms(total) = 0.97394E-01 rms(broyden)= 0.97322E-01
rms(prec ) = 0.11628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
2.2636 1.0413 1.0413 1.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21757.10864699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01388400
PAW double counting = 19075.61731001 -18931.40872797
entropy T*S EENTRO = 0.02795429
eigenvalues EBANDS = -2254.67812821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26353520 eV
energy without entropy = -383.29148949 energy(sigma->0) = -383.27285330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5658235E-01 (-0.1549906E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1627497 magnetization
Broyden mixing:
rms(total) = 0.75544E-01 rms(broyden)= 0.75461E-01
rms(prec ) = 0.90528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
2.2598 1.3707 1.0171 1.0171 0.7554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21778.48607738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55562286
PAW double counting = 19114.70120116 -18970.43693347
entropy T*S EENTRO = 0.04363503
eigenvalues EBANDS = -2233.85722071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20695285 eV
energy without entropy = -383.25058788 energy(sigma->0) = -383.22149786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1680526E-01 (-0.5584318E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1609277 magnetization
Broyden mixing:
rms(total) = 0.56754E-01 rms(broyden)= 0.56663E-01
rms(prec ) = 0.71291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.1770 1.7333 1.1222 1.1222 0.8692 0.5487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21787.50545691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73511558
PAW double counting = 19120.40282105 -18976.10242967
entropy T*S EENTRO = 0.04241827
eigenvalues EBANDS = -2225.03543557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19014759 eV
energy without entropy = -383.23256586 energy(sigma->0) = -383.20428701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1592603E-01 (-0.2874341E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1631362 magnetization
Broyden mixing:
rms(total) = 0.34402E-01 rms(broyden)= 0.34332E-01
rms(prec ) = 0.48117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
2.2067 2.2067 1.1520 1.1520 0.9409 0.9409 0.4624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21801.71274492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98791867
PAW double counting = 19112.62390731 -18968.27275134
entropy T*S EENTRO = 0.04320697
eigenvalues EBANDS = -2211.11657792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17422156 eV
energy without entropy = -383.21742853 energy(sigma->0) = -383.18862388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.6116103E-02 (-0.2042051E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1604033 magnetization
Broyden mixing:
rms(total) = 0.26128E-01 rms(broyden)= 0.26072E-01
rms(prec ) = 0.36670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.7323 2.7323 0.9444 0.9444 1.0866 1.0866 0.9011 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21816.45598480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25567642
PAW double counting = 19105.46857186 -18961.08757600
entropy T*S EENTRO = 0.04581564
eigenvalues EBANDS = -2196.66742824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16810546 eV
energy without entropy = -383.21392109 energy(sigma->0) = -383.18337734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1064293E-02 (-0.2710625E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1573182 magnetization
Broyden mixing:
rms(total) = 0.37866E-01 rms(broyden)= 0.37741E-01
rms(prec ) = 0.44700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.8162 2.6670 1.0925 1.0925 0.9667 0.9707 0.9707 0.4241 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21831.07985043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47299068
PAW double counting = 19076.16027081 -18931.74661405
entropy T*S EENTRO = 0.04687168
eigenvalues EBANDS = -2182.29565811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16916975 eV
energy without entropy = -383.21604143 energy(sigma->0) = -383.18479364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1399690E-02 (-0.6158589E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1565062 magnetization
Broyden mixing:
rms(total) = 0.17014E-01 rms(broyden)= 0.16879E-01
rms(prec ) = 0.23499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
3.0479 2.5702 1.2286 1.2286 1.0107 1.0107 0.7949 0.7949 0.3968 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21833.36306952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49838097
PAW double counting = 19073.96052245 -18929.54744998
entropy T*S EENTRO = 0.04792990
eigenvalues EBANDS = -2180.03970294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17056944 eV
energy without entropy = -383.21849934 energy(sigma->0) = -383.18654607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9240667E-02 (-0.3762480E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1561325 magnetization
Broyden mixing:
rms(total) = 0.13361E-01 rms(broyden)= 0.13317E-01
rms(prec ) = 0.18753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
3.4351 2.5343 1.6852 1.4095 0.9447 0.9447 0.9467 0.9467 0.8021 0.3921
0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21839.88677536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55739160
PAW double counting = 19066.42318560 -18922.00657290
entropy T*S EENTRO = 0.05039014
eigenvalues EBANDS = -2173.59024885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17981011 eV
energy without entropy = -383.23020024 energy(sigma->0) = -383.19660682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1160214E-01 (-0.4933230E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1559569 magnetization
Broyden mixing:
rms(total) = 0.91030E-02 rms(broyden)= 0.90852E-02
rms(prec ) = 0.12621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
4.3340 2.5157 2.3735 1.1117 1.1117 1.1161 1.1161 0.8021 0.7854 0.7854
0.3951 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21847.79352632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61060596
PAW double counting = 19055.20455894 -18910.78390254
entropy T*S EENTRO = 0.05246127
eigenvalues EBANDS = -2165.75442922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19141225 eV
energy without entropy = -383.24387352 energy(sigma->0) = -383.20889934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8483211E-02 (-0.6263829E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1566400 magnetization
Broyden mixing:
rms(total) = 0.17630E-01 rms(broyden)= 0.17597E-01
rms(prec ) = 0.19409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
4.3324 2.4916 2.4161 1.0208 1.0208 1.1466 1.0936 0.8032 0.8032 0.6322
0.6322 0.3934 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21853.16903152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63750653
PAW double counting = 19049.82674558 -18905.40180240
entropy T*S EENTRO = 0.05126612
eigenvalues EBANDS = -2160.41739943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19989546 eV
energy without entropy = -383.25116158 energy(sigma->0) = -383.21698417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2711049E-03 (-0.3006394E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1567195 magnetization
Broyden mixing:
rms(total) = 0.79714E-02 rms(broyden)= 0.79388E-02
rms(prec ) = 0.96251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
4.7329 2.4743 2.4743 1.0882 1.0882 1.1187 1.1187 0.7757 0.7757 0.7939
0.7939 0.3939 0.3939 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21853.26345391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64016198
PAW double counting = 19049.79872358 -18905.37404771
entropy T*S EENTRO = 0.05223669
eigenvalues EBANDS = -2160.32606465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19962436 eV
energy without entropy = -383.25186105 energy(sigma->0) = -383.21703659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3985461E-02 (-0.6001468E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1562550 magnetization
Broyden mixing:
rms(total) = 0.41072E-02 rms(broyden)= 0.40984E-02
rms(prec ) = 0.57830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
5.4484 2.6844 2.3440 1.4303 1.4303 1.1082 0.9730 0.9730 0.8134 0.8134
0.7277 0.7277 0.5307 0.3945 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21854.85353717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64653454
PAW double counting = 19051.21555251 -18906.78991365
entropy T*S EENTRO = 0.05213755
eigenvalues EBANDS = -2158.74720326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20360982 eV
energy without entropy = -383.25574736 energy(sigma->0) = -383.22098900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7561403E-02 (-0.5187804E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1557957 magnetization
Broyden mixing:
rms(total) = 0.29731E-02 rms(broyden)= 0.29714E-02
rms(prec ) = 0.38782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
6.6064 3.2067 2.2279 2.2279 1.1849 1.1849 0.7628 0.7628 1.0288 1.0288
0.8289 0.8327 0.8327 0.5386 0.3946 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21857.04401581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64754310
PAW double counting = 19054.30629490 -18909.87959138
entropy T*S EENTRO = 0.05203780
eigenvalues EBANDS = -2156.56625951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21117122 eV
energy without entropy = -383.26320902 energy(sigma->0) = -383.22851715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6449950E-02 (-0.6317314E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1556790 magnetization
Broyden mixing:
rms(total) = 0.52582E-02 rms(broyden)= 0.52437E-02
rms(prec ) = 0.60315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
6.8018 3.3921 2.3122 2.3122 1.2976 1.2976 1.0357 0.9895 0.9895 0.8834
0.8834 0.7155 0.7155 0.7173 0.4954 0.3948 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21858.52811569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64107100
PAW double counting = 19056.21611767 -18911.78942483
entropy T*S EENTRO = 0.05151179
eigenvalues EBANDS = -2155.08160078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21762117 eV
energy without entropy = -383.26913296 energy(sigma->0) = -383.23479177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2076908E-02 (-0.1956212E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1557710 magnetization
Broyden mixing:
rms(total) = 0.41184E-02 rms(broyden)= 0.41178E-02
rms(prec ) = 0.46660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
7.2164 3.4845 2.2671 2.2671 1.4563 1.4563 0.7210 0.7210 1.0244 1.0244
0.9163 0.9163 0.9674 0.7617 0.7617 0.5161 0.3947 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21858.66736773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63734951
PAW double counting = 19056.16288719 -18911.73601683
entropy T*S EENTRO = 0.05163557
eigenvalues EBANDS = -2154.94100546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21969808 eV
energy without entropy = -383.27133365 energy(sigma->0) = -383.23690994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1046689E-02 (-0.7228321E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1558292 magnetization
Broyden mixing:
rms(total) = 0.17305E-02 rms(broyden)= 0.17227E-02
rms(prec ) = 0.19990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
7.7388 3.8757 2.5153 2.5153 1.4313 1.4313 1.1221 1.1221 1.0399 1.0399
0.7316 0.7316 0.8883 0.8883 0.8069 0.8069 0.5096 0.3947 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21858.83208541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63607307
PAW double counting = 19055.73054237 -18911.30339997
entropy T*S EENTRO = 0.05184575
eigenvalues EBANDS = -2154.77654024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22074477 eV
energy without entropy = -383.27259052 energy(sigma->0) = -383.23802669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1138905E-02 (-0.1287231E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1557508 magnetization
Broyden mixing:
rms(total) = 0.15193E-02 rms(broyden)= 0.15066E-02
rms(prec ) = 0.16819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
7.9617 4.3686 2.5919 2.5919 1.5343 1.5343 1.3253 1.0626 1.0626 0.7371
0.7371 1.0032 1.0032 0.8533 0.8533 0.8207 0.8207 0.5092 0.3947 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21858.92437485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63471723
PAW double counting = 19055.85245966 -18911.42519943
entropy T*S EENTRO = 0.05206029
eigenvalues EBANDS = -2154.68436623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22188367 eV
energy without entropy = -383.27394396 energy(sigma->0) = -383.23923710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5025889E-03 (-0.2871675E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1557260 magnetization
Broyden mixing:
rms(total) = 0.44719E-03 rms(broyden)= 0.44591E-03
rms(prec ) = 0.53137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
8.2237 4.5821 2.6016 2.6016 1.6501 1.6501 1.4719 1.1093 1.1093 0.7358
0.7358 0.9993 0.9993 0.7893 0.7893 0.8565 0.8565 0.8919 0.5090 0.3947
0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21858.95969433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63341320
PAW double counting = 19055.74767991 -18911.32052422
entropy T*S EENTRO = 0.05196487
eigenvalues EBANDS = -2154.64804535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22238626 eV
energy without entropy = -383.27435113 energy(sigma->0) = -383.23970789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2315841E-03 (-0.1492203E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1557121 magnetization
Broyden mixing:
rms(total) = 0.53342E-03 rms(broyden)= 0.53209E-03
rms(prec ) = 0.59856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6089
8.2591 4.7817 2.6553 2.6553 1.9536 1.4482 1.4482 1.0091 1.0091 0.7362
0.7362 1.0713 1.0713 0.9787 0.9787 0.9677 0.8343 0.8343 0.8003 0.5092
0.3947 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21859.00019815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63331056
PAW double counting = 19055.64299837 -18911.21592440
entropy T*S EENTRO = 0.05193259
eigenvalues EBANDS = -2154.60755647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22261785 eV
energy without entropy = -383.27455043 energy(sigma->0) = -383.23992871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1022151E-03 (-0.4098426E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1556958 magnetization
Broyden mixing:
rms(total) = 0.23306E-03 rms(broyden)= 0.23216E-03
rms(prec ) = 0.28262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
8.5590 5.2266 3.0140 2.9589 2.1972 1.5791 1.4037 1.4037 1.1521 1.1521
0.7361 0.7361 1.0250 1.0250 1.0073 1.0073 0.8149 0.8149 0.8172 0.8172
0.3947 0.5092 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21859.00578191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63325541
PAW double counting = 19055.57523762 -18911.14821213
entropy T*S EENTRO = 0.05196825
eigenvalues EBANDS = -2154.60200697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22272006 eV
energy without entropy = -383.27468831 energy(sigma->0) = -383.24004281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1272429E-03 (-0.8702119E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1556813 magnetization
Broyden mixing:
rms(total) = 0.40701E-03 rms(broyden)= 0.40650E-03
rms(prec ) = 0.44039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
8.5850 5.3967 2.8873 2.8873 2.2349 1.6682 1.3156 1.3156 1.0801 1.0801
0.7362 0.7362 1.1489 0.9683 0.9683 0.8465 0.8465 0.8732 0.8732 0.8090
0.8090 0.2626 0.3947 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21859.01503697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63307803
PAW double counting = 19055.42909192 -18911.00200986
entropy T*S EENTRO = 0.05198650
eigenvalues EBANDS = -2154.59277659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22284730 eV
energy without entropy = -383.27483380 energy(sigma->0) = -383.24017614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5298807E-05 (-0.1603591E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1556813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.03111407
-Hartree energ DENC = -21859.01603965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63303960
PAW double counting = 19055.49300847 -18911.06592476
entropy T*S EENTRO = 0.05197425
eigenvalues EBANDS = -2154.59173018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22285260 eV
energy without entropy = -383.27482685 energy(sigma->0) = -383.24017735
--------------------------------------------------------------------------------------------------------
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 -57.6120 2 -57.5529 3 -57.8221 4 -57.6674 5 -57.4523
6 -58.0182 7 -93.2022 8 -93.3797 9 -93.3422 10 -93.0766
11 -93.0281 12 -93.1506 13 -93.5723 14 -93.2574 15 -93.0588
16 -93.0608 17 -79.4987 18 -79.9607 19 -80.3950 20 -80.1129
21 -79.4859 22 -79.8755 23 -80.4820 24 -80.2685 25 -72.2589
26 -72.4320 27 -72.5791 28 -72.0925 29 -72.3974 30 -72.5456
31 -41.7244 32 -41.6496 33 -43.5456 34 -41.3663 35 -41.3115
36 -41.3880 37 -41.7034 38 -41.7937 39 -41.7377 40 -44.7452
41 -44.5522 42 -40.0984 43 -39.9957 44 -40.0690 45 -40.0704
46 -39.9786 47 -40.0584 48 -43.1368 49 -43.1545 50 -43.2637
51 -43.2814 52 -41.8001 53 -41.6992 54 -43.5924 55 -41.5834
56 -41.4460 57 -41.5057 58 -41.8007 59 -41.8564 60 -41.7936
61 -44.7964 62 -44.7065 63 -40.0459 64 -39.9772 65 -40.1049
66 -40.0508 67 -40.0669 68 -40.0527 69 -43.1072 70 -43.0815
71 -43.2815 72 -43.2987
E-fermi : -5.4259 XC(G=0): -1.0375 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0462 2.00000
2 -24.9177 2.00000
3 -24.4849 2.00000
4 -24.4059 2.00000
5 -24.2427 2.00000
6 -24.2104 2.00000
7 -23.7155 2.00000
8 -23.6821 2.00000
9 -20.7595 2.00000
10 -20.7568 2.00000
11 -20.5737 2.00000
12 -20.5434 2.00000
13 -19.8129 2.00000
14 -19.7448 2.00000
15 -17.4374 2.00000
16 -17.2731 2.00000
17 -16.9438 2.00000
18 -16.7157 2.00000
19 -16.4495 2.00000
20 -16.3125 2.00000
21 -13.7721 2.00000
22 -13.7044 2.00000
23 -13.4295 2.00000
24 -13.3450 2.00000
25 -13.0436 2.00000
26 -12.9607 2.00000
27 -12.5200 2.00000
28 -12.4231 2.00000
29 -12.3890 2.00000
30 -12.3807 2.00000
31 -11.8070 2.00000
32 -11.7807 2.00000
33 -11.6813 2.00000
34 -11.6763 2.00000
35 -11.5498 2.00000
36 -11.4850 2.00000
37 -10.6946 2.00000
38 -10.6787 2.00000
39 -10.3938 2.00000
40 -10.2908 2.00000
41 -10.0911 2.00000
42 -10.0148 2.00000
43 -9.8793 2.00000
44 -9.8708 2.00000
45 -9.8283 2.00000
46 -9.7982 2.00000
47 -9.7381 2.00000
48 -9.6256 2.00000
49 -9.4894 2.00000
50 -9.4676 2.00000
51 -9.4141 2.00000
52 -9.3693 2.00000
53 -9.2523 2.00000
54 -9.1950 2.00000
55 -9.1394 2.00000
56 -9.0832 2.00000
57 -8.8576 2.00000
58 -8.8339 2.00000
59 -8.7214 2.00000
60 -8.6683 2.00000
61 -8.6106 2.00000
62 -8.4942 2.00000
63 -8.3037 2.00000
64 -8.2631 2.00000
65 -8.2032 2.00000
66 -8.1782 2.00000
67 -8.0211 2.00000
68 -7.9575 2.00000
69 -7.8296 2.00000
70 -7.7821 2.00000
71 -7.6922 2.00000
72 -7.6170 2.00000
73 -7.4593 2.00000
74 -7.3873 2.00000
75 -7.3154 2.00000
76 -7.2911 2.00000
77 -7.2344 2.00000
78 -7.1269 2.00000
79 -7.0663 2.00000
80 -7.0563 2.00000
81 -6.8733 2.00000
82 -6.8178 2.00000
83 -6.7488 2.00000
84 -6.5462 2.00000
85 -6.3283 2.00000
86 -6.2430 2.00000
87 -6.0584 2.00007
88 -5.9745 2.00073
89 -5.6480 2.06624
90 -5.6456 2.06513
91 -5.5889 1.98769
92 -5.5553 1.88014
93 -0.9241 -0.00000
94 -0.6745 -0.00000
95 -0.5371 -0.00000
96 -0.4956 -0.00000
97 -0.3237 -0.00000
98 -0.2659 -0.00000
99 -0.0914 0.00000
100 -0.0172 0.00000
101 0.0762 0.00000
102 0.1974 0.00000
103 0.2194 0.00000
104 0.2474 0.00000
105 0.2942 0.00000
106 0.3489 0.00000
107 0.4035 0.00000
108 0.4261 0.00000
109 0.4902 0.00000
110 0.5224 0.00000
111 0.5282 0.00000
112 0.5657 0.00000
113 0.6171 0.00000
114 0.6738 0.00000
115 0.7030 0.00000
116 0.7191 0.00000
117 0.7282 0.00000
118 0.7946 0.00000
119 0.8219 0.00000
120 0.8450 0.00000
121 0.8566 0.00000
122 0.8835 0.00000
123 0.9019 0.00000
124 0.9343 0.00000
125 0.9828 0.00000
126 1.0287 0.00000
127 1.0414 0.00000
128 1.0587 0.00000
129 1.0804 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 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.283 -3.090 0.024 -0.193 -0.113 0.003 -0.030 -0.018
-3.090 1.337 -0.017 0.155 0.085 -0.002 0.017 0.010
0.024 -0.017 1.592 -0.005 0.005 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.113 0.085 0.005 -0.006 1.598 -0.006 0.002 0.129
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -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 3100.77426 5749.83954 6672.40511 1169.23873 1094.95381 -994.28213
Hartree 5154.20911 7782.34457 8922.46257 950.78580 930.67688 -948.24473
E(xc) -724.52956 -723.99282 -724.61158 0.61842 0.40207 0.02416
Local -10234.79487-15495.18112-17600.02903 -2077.86431 -2011.91392 1955.05986
n-local -63.07065 -64.03405 -66.27534 0.45810 0.63387 0.82775
augment 10.04149 9.34615 11.86718 -2.16895 -0.60904 -0.49320
Kinetic 2736.12632 2720.94963 2760.49725 -43.35343 -15.05618 -12.29519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4811582 -7.9653589 -10.9210997 -2.2856400 -0.9125031 0.5965187
in kB -1.5098133 -1.4179908 -1.9441709 -0.4068889 -0.1624435 0.1061921
external PRESSURE = -1.6239917 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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0.111E+02 -.523E+02 -.265E+02 -.128E+02 0.548E+02 0.268E+02 0.170E+01 -.253E+01 -.257E+00 -.699E-04 0.289E-04 0.153E-03
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0.179E+02 0.316E+02 0.664E+02 -.213E+02 -.368E+02 -.695E+02 0.346E+01 0.531E+01 0.320E+01 -.608E-03 -.932E-03 -.496E-03
-.897E+02 -.253E+02 0.533E+02 0.961E+02 0.258E+02 -.558E+02 -.658E+01 -.562E+00 0.259E+01 0.957E-03 -.234E-04 -.375E-03
-.792E+02 0.417E+02 -.382E+02 0.839E+02 -.471E+02 0.402E+02 -.455E+01 0.532E+01 -.203E+01 -.227E-03 0.241E-03 0.623E-06
-.679E+02 -.735E+02 0.138E+02 0.716E+02 0.793E+02 -.167E+02 -.361E+01 -.566E+01 0.284E+01 -.177E-03 -.319E-03 0.279E-03
-----------------------------------------------------------------------------------------------
-.416E+02 0.217E+02 0.922E+02 -.142E-13 -.711E-13 -.107E-13 0.417E+02 -.216E+02 -.923E+02 -.692E-02 -.846E-02 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81283 10.61552 6.34909 -0.092921 0.017841 0.001910
11.19010 8.43572 8.54578 -0.008203 0.005801 -0.002869
13.90698 10.35613 6.18328 0.294372 -0.167794 -0.055065
17.44720 7.03845 4.62988 0.011584 -0.018545 -0.024478
15.56341 7.83580 6.94710 -0.121529 -0.073874 0.044901
15.14159 5.04415 4.00619 -0.003466 0.000192 -0.001055
10.23991 9.95561 8.01520 0.023090 -0.004470 -0.011213
12.45383 11.47978 6.28177 -0.115945 0.146069 -0.036703
7.08298 9.62650 8.35474 -0.004248 0.049014 -0.012829
5.41320 7.96743 10.20330 0.004048 -0.029521 0.022162
6.96184 6.65314 7.86568 0.007798 -0.023916 0.015293
17.31078 7.69933 6.38842 0.341188 -0.062210 -0.049799
16.96847 5.25671 4.36012 0.001881 0.008130 0.001050
19.29587 10.10485 6.88899 -0.111542 0.005916 -0.053190
19.02865 12.28345 8.95294 -0.312278 -0.139977 -0.159155
18.11212 12.80111 6.11542 0.039134 -0.008877 -0.349752
10.33850 11.16087 9.14327 -0.003161 0.008553 0.006478
8.65205 9.51612 7.89567 0.026873 -0.004432 -0.001825
12.51703 12.34637 7.71466 -0.093784 0.093932 0.084215
12.47393 12.48167 4.96273 -0.158843 0.202763 -0.129196
18.17249 6.72581 7.40539 0.210579 -0.076798 0.047431
17.97934 9.20864 6.45759 0.028490 -0.003982 0.030757
17.42467 4.48329 5.77443 -0.012455 0.012721 -0.001037
17.85881 4.51608 3.16223 0.006391 -0.006572 -0.002204
6.49413 8.05286 8.82598 -0.006304 -0.008493 -0.001671
6.99841 6.90120 6.16241 0.002393 0.009685 -0.001002
3.98737 8.93355 10.09639 0.010091 0.011116 0.001931
18.82620 11.72625 7.29167 0.121232 -0.017318 0.288912
18.44402 12.41812 4.46360 0.012613 -0.062757 0.002225
20.60979 12.67673 9.49490 -0.059623 0.005589 0.047123
10.79856 9.80673 5.59807 0.022961 0.023151 0.006955
10.06420 11.35776 6.01886 -0.050711 -0.015216 -0.001205
11.05206 11.80393 8.94742 0.000043 -0.002293 0.000742
11.09007 7.61578 7.81818 0.000231 0.000101 0.003190
10.80989 8.07442 9.51316 0.000875 -0.004464 0.005097
12.26170 8.65523 8.66999 -0.007544 -0.001916 -0.002084
14.88735 10.85977 6.18342 -0.075375 0.159488 -0.013941
13.88297 9.71607 5.28534 -0.145713 0.131281 -0.018000
13.93111 9.68050 7.04493 -0.210857 0.133315 0.091786
13.27429 12.93277 7.86581 0.022035 0.026311 0.004176
13.32846 12.65317 4.53925 0.018920 0.013633 0.002331
6.91009 10.54079 9.52434 -0.003976 -0.008568 -0.000492
6.31809 10.15899 7.18879 -0.002719 -0.007446 0.005558
5.02654 6.53269 10.32604 0.002114 0.012869 0.000885
6.10419 8.45362 11.43226 0.004597 0.004913 -0.006674
8.33947 6.21941 8.24020 -0.004304 0.003589 -0.002164
5.96815 5.58507 8.17130 -0.002337 0.001059 -0.003495
7.79168 7.38076 5.74359 0.003140 0.000946 -0.006194
6.14420 7.11417 5.65286 -0.013804 0.006003 -0.011833
3.98215 9.88561 10.45278 -0.000909 -0.000984 -0.003886
3.30760 8.81422 9.34973 -0.006738 0.001525 -0.003382
16.86460 7.67313 3.93934 0.010256 0.000482 0.019280
18.50691 7.14080 4.33531 -0.002099 0.000861 -0.007238
18.11644 5.78473 7.14263 0.028226 -0.054940 0.014509
15.00897 8.47129 6.26575 0.039925 -0.025164 -0.236933
15.49435 8.30440 7.93616 0.065033 -0.048799 0.153824
15.02605 6.88577 6.97337 0.053741 -0.364682 0.117686
14.86184 3.98195 3.93672 0.006302 -0.003806 0.002604
14.86397 5.52692 3.05554 -0.005678 -0.000495 0.000456
14.52898 5.50145 4.79779 0.001429 -0.003056 0.003467
17.50748 3.51683 5.74097 0.006301 -0.008491 -0.003539
17.46364 4.43581 2.28116 -0.004240 -0.000308 -0.010925
19.95539 9.53101 8.09915 0.004558 -0.005008 0.007852
20.24638 10.09875 5.73916 0.005479 -0.011480 -0.004197
18.19773 13.52298 9.04992 0.037793 -0.010388 0.003782
18.53236 11.22087 9.87621 0.037543 0.036360 -0.013479
16.61906 12.78371 6.22358 -0.022776 0.006462 0.020298
18.62099 14.17807 6.38044 -0.003092 0.009083 0.028734
17.95400 11.64432 4.01298 0.064777 0.105920 0.083809
19.39598 12.48657 4.09979 -0.145375 -0.007727 0.073970
21.24656 11.93468 9.76193 0.119356 -0.115519 0.055840
21.11397 13.45576 9.08825 0.115156 0.155609 -0.058515
-----------------------------------------------------------------------------------
total drift: 0.009628 0.025223 -0.014356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2228526033 eV
energy without entropy= -383.2748268523 energy(sigma->0) = -383.24017735
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.676 1.518 0.018 2.212
4 0.672 1.491 0.013 2.176
5 0.677 1.530 0.018 2.225
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.976 0.329 1.979
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.669 0.969 0.341 1.979
13 0.672 0.958 0.318 1.948
14 0.674 0.965 0.271 1.910
15 0.678 0.981 0.237 1.896
16 0.679 0.978 0.240 1.897
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.948 0.011 4.204
21 1.245 2.950 0.011 4.205
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.232 0.014 3.208
30 0.965 2.241 0.014 3.219
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 0.160 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.166 0.003 0.000 0.168
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.166
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 0.164
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 0.151 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 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.85 3.06 92.02
total amount of memory used by VASP MPI-rank0 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 314.624
User time (sec): 310.073
System time (sec): 4.551
Elapsed time (sec): 314.718
Maximum memory used (kb): 2857332.
Average memory used (kb): N/A
Minor page faults: 238098
Major page faults: 0
Voluntary context switches: 3484