iterations/neb0_image03_iter42_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 07:00:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.209 0.528 0.314- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.260 0.397 0.268- 34 1.09 36 1.10 35 1.10 7 1.86
3 0.130 0.457 0.216- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.497- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.560 0.581 0.510- 55 1.10 56 1.10 57 1.11 12 1.86
6 0.602 0.776 0.497- 60 1.10 58 1.10 59 1.11 13 1.89
7 0.262 0.490 0.273- 18 1.65 17 1.66 2 1.86 1 1.88
8 0.162 0.536 0.233- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.354 0.542 0.351- 42 1.47 43 1.47 18 1.65 25 1.74
10 0.441 0.473 0.344- 45 1.47 44 1.49 27 1.73 25 1.73
11 0.368 0.423 0.474- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.615 0.576 0.453- 22 1.65 21 1.67 5 1.86 4 1.86
13 0.651 0.725 0.452- 24 1.67 23 1.68 4 1.85 6 1.89
14 0.643 0.422 0.449- 64 1.50 63 1.51 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.50 30 1.69 28 1.76
16 0.571 0.364 0.568- 67 1.49 68 1.50 28 1.74 29 1.84
17 0.273 0.518 0.171- 33 0.98 7 1.66
18 0.303 0.511 0.341- 7 1.65 9 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.127 0.597 0.264- 41 0.97 8 1.66
21 0.606 0.584 0.343- 54 0.99 12 1.67
22 0.636 0.501 0.475- 14 1.64 12 1.65
23 0.650 0.712 0.342- 61 0.98 13 1.68
24 0.697 0.768 0.469- 62 0.96 13 1.67
25 0.388 0.478 0.392- 10 1.73 9 1.74 11 1.76
26 0.338 0.459 0.559- 48 1.02 49 1.03 11 1.73
27 0.458 0.556 0.344- 51 1.01 50 1.04 10 1.73
28 0.598 0.369 0.465- 14 1.74 16 1.74 15 1.76
29 0.610 0.385 0.659- 70 0.92 69 0.96 16 1.84
30 0.611 0.258 0.335- 71 1.02 72 1.06 15 1.69
31 0.197 0.500 0.372- 1 1.10
32 0.217 0.579 0.337- 1 1.10
33 0.250 0.544 0.142- 17 0.98
34 0.254 0.373 0.332- 2 1.09
35 0.291 0.377 0.241- 2 1.10
36 0.233 0.381 0.222- 2 1.10
37 0.103 0.465 0.165- 3 1.10
38 0.114 0.441 0.278- 3 1.10
39 0.152 0.416 0.192- 3 1.10
40 0.167 0.586 0.098- 19 0.97
41 0.098 0.584 0.288- 20 0.97
42 0.371 0.562 0.263- 9 1.47
43 0.352 0.599 0.412- 9 1.47
44 0.466 0.425 0.398- 10 1.49
45 0.443 0.454 0.249- 10 1.47
46 0.337 0.374 0.432- 11 1.49
47 0.408 0.388 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.03
50 0.487 0.567 0.308- 27 1.04
51 0.462 0.579 0.403- 27 1.01
52 0.649 0.640 0.570- 4 1.10
53 0.688 0.622 0.485- 4 1.10
54 0.622 0.624 0.318- 21 0.99
55 0.558 0.574 0.583- 5 1.10
56 0.542 0.538 0.478- 5 1.10
57 0.543 0.628 0.492- 5 1.11
58 0.601 0.826 0.467- 6 1.10
59 0.604 0.781 0.570- 6 1.11
60 0.570 0.752 0.483- 6 1.10
61 0.654 0.751 0.302- 23 0.98
62 0.697 0.802 0.514- 24 0.96
63 0.654 0.417 0.351- 14 1.51
64 0.683 0.402 0.503- 14 1.50
65 0.536 0.290 0.410- 15 1.49
66 0.569 0.364 0.298- 15 1.50
67 0.534 0.413 0.581- 16 1.49
68 0.557 0.294 0.584- 16 1.50
69 0.613 0.432 0.672- 29 0.96
70 0.634 0.357 0.672- 29 0.92
71 0.636 0.269 0.292- 30 1.02
72 0.621 0.218 0.377- 30 1.06
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)
0.208627680 0.528323380 0.313862540
0.259533580 0.397182530 0.267658780
0.129729470 0.457213810 0.215546770
0.653846180 0.639358690 0.497385130
0.559964890 0.580634680 0.510169420
0.602416770 0.775513660 0.497245640
0.261955560 0.490062280 0.273218560
0.162172320 0.536077910 0.232955840
0.354020440 0.541549560 0.350907880
0.440611990 0.473410770 0.343607920
0.368100500 0.422824720 0.473917000
0.614704720 0.575571940 0.452748240
0.650594740 0.725306810 0.452085030
0.643150210 0.422116220 0.448577070
0.578281920 0.319827920 0.377015070
0.571105590 0.364464350 0.568202040
0.273013650 0.517694630 0.171314180
0.302919500 0.511405340 0.340958760
0.186488750 0.562839170 0.139019550
0.127451190 0.596577330 0.264379690
0.606304410 0.584076950 0.343300590
0.635501510 0.500984000 0.474961110
0.649510100 0.712466410 0.341565870
0.697496700 0.768139350 0.469006680
0.388140690 0.477963490 0.391736890
0.337927700 0.459432920 0.559245720
0.458432480 0.555644440 0.343520610
0.597753370 0.369477150 0.465360220
0.610416270 0.385417980 0.658556240
0.610523750 0.257874790 0.335405000
0.196873270 0.499928350 0.372214450
0.217054490 0.579332380 0.336523340
0.249517510 0.544378690 0.142391870
0.254128880 0.372730410 0.332070050
0.291020760 0.377274950 0.241187220
0.232809470 0.381292860 0.222289980
0.103422290 0.464725550 0.165248020
0.113721650 0.440560450 0.277948160
0.151554000 0.416465670 0.192478910
0.167067980 0.585998040 0.097609200
0.098471810 0.583858380 0.287555420
0.370509200 0.561871650 0.262866210
0.352319320 0.599137960 0.411641370
0.466464410 0.424549520 0.398354960
0.443432120 0.453750700 0.249325710
0.336955970 0.374056850 0.432485750
0.407721540 0.388228380 0.511554910
0.306716290 0.476787830 0.546794780
0.353566010 0.492428210 0.602111930
0.487316370 0.567457480 0.308432310
0.461885450 0.578741170 0.403066400
0.648898640 0.639658830 0.570262140
0.688123380 0.622476570 0.484841500
0.621746520 0.623670740 0.317903110
0.557981840 0.573989090 0.583092110
0.542459850 0.538362320 0.478170980
0.542576130 0.627610860 0.492081430
0.601096960 0.825951940 0.467490000
0.604216700 0.781396800 0.570485280
0.570041280 0.751770620 0.483105350
0.653963210 0.751442320 0.302475640
0.697467210 0.802322380 0.513532690
0.653999080 0.416914930 0.350614490
0.682650990 0.401763540 0.503080800
0.535760900 0.290073750 0.409690540
0.569281800 0.363679830 0.297627490
0.534177830 0.413260940 0.581325260
0.556542000 0.293914180 0.584204680
0.613282500 0.432256070 0.671859090
0.633960830 0.357397760 0.672039740
0.635707210 0.268712330 0.291801210
0.620517820 0.217687830 0.376539340
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)
0.20862768 0.52832338 0.31386254
0.25953358 0.39718253 0.26765878
0.12972947 0.45721381 0.21554677
0.65384618 0.63935869 0.49738513
0.55996489 0.58063468 0.51016942
0.60241677 0.77551366 0.49724564
0.26195556 0.49006228 0.27321856
0.16217232 0.53607791 0.23295584
0.35402044 0.54154956 0.35090788
0.44061199 0.47341077 0.34360792
0.36810050 0.42282472 0.47391700
0.61470472 0.57557194 0.45274824
0.65059474 0.72530681 0.45208503
0.64315021 0.42211622 0.44857707
0.57828192 0.31982792 0.37701507
0.57110559 0.36446435 0.56820204
0.27301365 0.51769463 0.17131418
0.30291950 0.51140534 0.34095876
0.18648875 0.56283917 0.13901955
0.12745119 0.59657733 0.26437969
0.60630441 0.58407695 0.34330059
0.63550151 0.50098400 0.47496111
0.64951010 0.71246641 0.34156587
0.69749670 0.76813935 0.46900668
0.38814069 0.47796349 0.39173689
0.33792770 0.45943292 0.55924572
0.45843248 0.55564444 0.34352061
0.59775337 0.36947715 0.46536022
0.61041627 0.38541798 0.65855624
0.61052375 0.25787479 0.33540500
0.19687327 0.49992835 0.37221445
0.21705449 0.57933238 0.33652334
0.24951751 0.54437869 0.14239187
0.25412888 0.37273041 0.33207005
0.29102076 0.37727495 0.24118722
0.23280947 0.38129286 0.22228998
0.10342229 0.46472555 0.16524802
0.11372165 0.44056045 0.27794816
0.15155400 0.41646567 0.19247891
0.16706798 0.58599804 0.09760920
0.09847181 0.58385838 0.28755542
0.37050920 0.56187165 0.26286621
0.35231932 0.59913796 0.41164137
0.46646441 0.42454952 0.39835496
0.44343212 0.45375070 0.24932571
0.33695597 0.37405685 0.43248575
0.40772154 0.38822838 0.51155491
0.30671629 0.47678783 0.54679478
0.35356601 0.49242821 0.60211193
0.48731637 0.56745748 0.30843231
0.46188545 0.57874117 0.40306640
0.64889864 0.63965883 0.57026214
0.68812338 0.62247657 0.48484150
0.62174652 0.62367074 0.31790311
0.55798184 0.57398909 0.58309211
0.54245985 0.53836232 0.47817098
0.54257613 0.62761086 0.49208143
0.60109696 0.82595194 0.46749000
0.60421670 0.78139680 0.57048528
0.57004128 0.75177062 0.48310535
0.65396321 0.75144232 0.30247564
0.69746721 0.80232238 0.51353269
0.65399908 0.41691493 0.35061449
0.68265099 0.40176354 0.50308080
0.53576090 0.29007375 0.40969054
0.56928180 0.36367983 0.29762749
0.53417783 0.41326094 0.58132526
0.55654200 0.29391418 0.58420468
0.61328250 0.43225607 0.67185909
0.63396083 0.35739776 0.67203974
0.63570721 0.26871233 0.29180121
0.62051782 0.21768783 0.37653934
position of ions in cartesian coordinates (Angst):
6.25883040 10.56646760 4.70793810
7.78600740 7.94365060 4.01488170
3.89188410 9.14427620 3.23320155
19.61538540 12.78717380 7.46077695
16.79894670 11.61269360 7.65254130
18.07250310 15.51027320 7.45868460
7.85866680 9.80124560 4.09827840
4.86516960 10.72155820 3.49433760
10.62061320 10.83099120 5.26361820
13.21835970 9.46821540 5.15411880
11.04301500 8.45649440 7.10875500
18.44114160 11.51143880 6.79122360
19.51784220 14.50613620 6.78127545
19.29450630 8.44232440 6.72865605
17.34845760 6.39655840 5.65522605
17.13316770 7.28928700 8.52303060
8.19040950 10.35389260 2.56971270
9.08758500 10.22810680 5.11438140
5.59466250 11.25678340 2.08529325
3.82353570 11.93154660 3.96569535
18.18913230 11.68153900 5.14950885
19.06504530 10.01968000 7.12441665
19.48530300 14.24932820 5.12348805
20.92490100 15.36278700 7.03510020
11.64422070 9.55926980 5.87605335
10.13783100 9.18865840 8.38868580
13.75297440 11.11288880 5.15280915
17.93260110 7.38954300 6.98040330
18.31248810 7.70835960 9.87834360
18.31571250 5.15749580 5.03107500
5.90619810 9.99856700 5.58321675
6.51163470 11.58664760 5.04785010
7.48552530 10.88757380 2.13587805
7.62386640 7.45460820 4.98105075
8.73062280 7.54549900 3.61780830
6.98428410 7.62585720 3.33434970
3.10266870 9.29451100 2.47872030
3.41164950 8.81120900 4.16922240
4.54662000 8.32931340 2.88718365
5.01203940 11.71996080 1.46413800
2.95415430 11.67716760 4.31333130
11.11527600 11.23743300 3.94299315
10.56957960 11.98275920 6.17462055
13.99393230 8.49099040 5.97532440
13.30296360 9.07501400 3.73988565
10.10867910 7.48113700 6.48728625
12.23164620 7.76456760 7.67332365
9.20148870 9.53575660 8.20192170
10.60698030 9.84856420 9.03167895
14.61949110 11.34914960 4.62648465
13.85656350 11.57482340 6.04599600
19.46695920 12.79317660 8.55393210
20.64370140 12.44953140 7.27262250
18.65239560 12.47341480 4.76854665
16.73945520 11.47978180 8.74638165
16.27379550 10.76724640 7.17256470
16.27728390 12.55221720 7.38122145
18.03290880 16.51903880 7.01235000
18.12650100 15.62793600 8.55727920
17.10123840 15.03541240 7.24658025
19.61889630 15.02884640 4.53713460
20.92401630 16.04644760 7.70299035
19.61997240 8.33829860 5.25921735
20.47952970 8.03527080 7.54621200
16.07282700 5.80147500 6.14535810
17.07845400 7.27359660 4.46441235
16.02533490 8.26521880 8.71987890
16.69626000 5.87828360 8.76307020
18.39847500 8.64512140 10.07788635
19.01882490 7.14795520 10.08059610
19.07121630 5.37424660 4.37701815
18.61553460 4.35375660 5.64809010
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2392
Maximum index for augmentation-charges 1422 (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 : 330
total energy-change (2. order) : 0.1449909E+04 (-0.4420719E+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 = 14162.29084279
-Hartree energ DENC = -19678.13753930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88552301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00615282
eigenvalues EBANDS = -1103.97394497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.90868090 eV
energy without entropy = 1449.91483372 energy(sigma->0) = 1449.91073184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225637E+04 (-0.1148677E+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 = 14162.29084279
-Hartree energ DENC = -19678.13753930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88552301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04178957
eigenvalues EBANDS = -2329.65901650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.27155176 eV
energy without entropy = 224.22976219 energy(sigma->0) = 224.25762190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5873024E+03 (-0.5839432E+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 = 14162.29084279
-Hartree energ DENC = -19678.13753930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88552301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03640468
eigenvalues EBANDS = -2916.95600327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03081990 eV
energy without entropy = -363.06722458 energy(sigma->0) = -363.04295479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7005182E+02 (-0.6979616E+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 = 14162.29084279
-Hartree energ DENC = -19678.13753930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88552301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03829872
eigenvalues EBANDS = -2987.00972205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08264465 eV
energy without entropy = -433.12094336 energy(sigma->0) = -433.09541089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1588110E+01 (-0.1585846E+01)
number of electron 184.0000118 magnetization
augmentation part 8.3023046 magnetization
Broyden mixing:
rms(total) = 0.42782E+01 rms(broyden)= 0.42758E+01
rms(prec ) = 0.44395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -19678.13753930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88552301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03906546
eigenvalues EBANDS = -2988.59859922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.67075507 eV
energy without entropy = -434.70982053 energy(sigma->0) = -434.68377689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4634668E+02 (-0.1509516E+02)
number of electron 184.0000109 magnetization
augmentation part 6.3830837 magnetization
Broyden mixing:
rms(total) = 0.20881E+01 rms(broyden)= 0.20873E+01
rms(prec ) = 0.21261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
1.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20108.59938008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31058053
PAW double counting = 10126.08621176 -9980.61192946
entropy T*S EENTRO = 0.01912636
eigenvalues EBANDS = -2532.06123470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.32407721 eV
energy without entropy = -388.34320357 energy(sigma->0) = -388.33045266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3497330E+01 (-0.1254751E+01)
number of electron 184.0000109 magnetization
augmentation part 6.1015483 magnetization
Broyden mixing:
rms(total) = 0.10443E+01 rms(broyden)= 0.10441E+01
rms(prec ) = 0.10693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20249.04601167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43320516
PAW double counting = 14998.05688016 -14853.28799699
entropy T*S EENTRO = 0.02495284
eigenvalues EBANDS = -2395.54032534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.82674746 eV
energy without entropy = -384.85170030 energy(sigma->0) = -384.83506507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476949E+01 (-0.1861228E+00)
number of electron 184.0000110 magnetization
augmentation part 6.1902240 magnetization
Broyden mixing:
rms(total) = 0.42721E+00 rms(broyden)= 0.42712E+00
rms(prec ) = 0.44710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.2596 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20323.98391331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51428684
PAW double counting = 17254.95352910 -17110.41268003
entropy T*S EENTRO = 0.03964582
eigenvalues EBANDS = -2322.99321531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34979850 eV
energy without entropy = -383.38944432 energy(sigma->0) = -383.36301378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5264064E+00 (-0.1968052E+00)
number of electron 184.0000109 magnetization
augmentation part 6.1646256 magnetization
Broyden mixing:
rms(total) = 0.12109E+00 rms(broyden)= 0.12093E+00
rms(prec ) = 0.13955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
2.3303 1.0599 1.0599 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20406.00140137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63623401
PAW double counting = 18881.61626582 -18737.37075079
entropy T*S EENTRO = 0.01273523
eigenvalues EBANDS = -2244.24902342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82339213 eV
energy without entropy = -382.83612736 energy(sigma->0) = -382.82763721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6994942E-01 (-0.1325636E-01)
number of electron 184.0000109 magnetization
augmentation part 6.1530557 magnetization
Broyden mixing:
rms(total) = 0.87440E-01 rms(broyden)= 0.87420E-01
rms(prec ) = 0.10392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
2.2536 1.2898 0.8951 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20424.48949243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18621895
PAW double counting = 19005.87324971 -18861.60798497
entropy T*S EENTRO = 0.01584209
eigenvalues EBANDS = -2226.26382445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75344271 eV
energy without entropy = -382.76928479 energy(sigma->0) = -382.75872340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4194067E-01 (-0.9521153E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1525439 magnetization
Broyden mixing:
rms(total) = 0.73047E-01 rms(broyden)= 0.72938E-01
rms(prec ) = 0.90798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.2562 1.2885 1.0936 1.0936 0.9370 0.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20439.98591337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39926985
PAW double counting = 18972.61943401 -18828.28232842
entropy T*S EENTRO = 0.03900557
eigenvalues EBANDS = -2211.03351807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71150204 eV
energy without entropy = -382.75050761 energy(sigma->0) = -382.72450389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1172557E-01 (-0.1990026E-01)
number of electron 184.0000109 magnetization
augmentation part 6.1550500 magnetization
Broyden mixing:
rms(total) = 0.88242E-01 rms(broyden)= 0.87936E-01
rms(prec ) = 0.10080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
2.1084 1.8940 1.0566 1.0566 0.8866 0.8866 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20447.28484064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53104216
PAW double counting = 18974.15676827 -18829.80433135
entropy T*S EENTRO = 0.04076568
eigenvalues EBANDS = -2203.87172897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69977647 eV
energy without entropy = -382.74054215 energy(sigma->0) = -382.71336503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2049330E-01 (-0.1995279E-02)
number of electron 184.0000109 magnetization
augmentation part 6.1500006 magnetization
Broyden mixing:
rms(total) = 0.49733E-01 rms(broyden)= 0.49708E-01
rms(prec ) = 0.60769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.2655 2.2655 0.9556 0.9556 1.0879 1.0879 0.7540 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20460.76887134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78373742
PAW double counting = 18977.57952281 -18833.19585617
entropy T*S EENTRO = 0.03818397
eigenvalues EBANDS = -2190.64854825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67928317 eV
energy without entropy = -382.71746714 energy(sigma->0) = -382.69201116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2303815E-02 (-0.8190881E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1461193 magnetization
Broyden mixing:
rms(total) = 0.56148E-01 rms(broyden)= 0.55885E-01
rms(prec ) = 0.67181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.5755 2.5755 0.9780 0.9780 1.1462 1.1462 0.9336 0.5506 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20473.85670848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98084538
PAW double counting = 18970.26845377 -18825.85643504
entropy T*S EENTRO = 0.03922057
eigenvalues EBANDS = -2177.78490395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67697935 eV
energy without entropy = -382.71619993 energy(sigma->0) = -382.69005288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2510108E-02 (-0.8639064E-02)
number of electron 184.0000109 magnetization
augmentation part 6.1485921 magnetization
Broyden mixing:
rms(total) = 0.44187E-01 rms(broyden)= 0.43874E-01
rms(prec ) = 0.50759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
2.8052 2.6661 0.9668 0.9668 1.1218 1.1218 0.9810 0.7866 0.5296 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20487.43411298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14892958
PAW double counting = 18954.77754927 -18810.33736494
entropy T*S EENTRO = 0.03841040
eigenvalues EBANDS = -2164.40042895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67446924 eV
energy without entropy = -382.71287964 energy(sigma->0) = -382.68727271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2268237E-02 (-0.5989650E-03)
number of electron 184.0000109 magnetization
augmentation part 6.1460396 magnetization
Broyden mixing:
rms(total) = 0.19641E-01 rms(broyden)= 0.19597E-01
rms(prec ) = 0.25090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
3.4283 2.4930 0.9334 0.9334 1.1557 1.1557 1.0996 0.8190 0.5903 0.5903
0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20494.34619387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24250599
PAW double counting = 18949.55460451 -18805.10991854
entropy T*S EENTRO = 0.03748509
eigenvalues EBANDS = -2157.58776905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67673748 eV
energy without entropy = -382.71422257 energy(sigma->0) = -382.68923251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6420422E-02 (-0.2196299E-03)
number of electron 184.0000109 magnetization
augmentation part 6.1457588 magnetization
Broyden mixing:
rms(total) = 0.19301E-01 rms(broyden)= 0.19283E-01
rms(prec ) = 0.23253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
3.9221 2.5130 1.7901 0.9787 0.9787 1.2812 1.0567 1.0567 0.9247 0.5470
0.5470 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20501.54973451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30955884
PAW double counting = 18939.40843081 -18794.95596151
entropy T*S EENTRO = 0.03727615
eigenvalues EBANDS = -2150.46527606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68315790 eV
energy without entropy = -382.72043405 energy(sigma->0) = -382.69558329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1519052E-01 (-0.8151012E-03)
number of electron 184.0000109 magnetization
augmentation part 6.1440853 magnetization
Broyden mixing:
rms(total) = 0.17998E-01 rms(broyden)= 0.17884E-01
rms(prec ) = 0.20337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
4.6000 2.6194 2.2919 0.9683 0.9683 1.2646 1.0878 1.0878 0.7622 0.7622
0.5548 0.5548 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20510.63911937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35666311
PAW double counting = 18925.13102732 -18780.67720198
entropy T*S EENTRO = 0.03708880
eigenvalues EBANDS = -2141.43935468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69834843 eV
energy without entropy = -382.73543723 energy(sigma->0) = -382.71071136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6232538E-02 (-0.2898629E-03)
number of electron 184.0000109 magnetization
augmentation part 6.1444043 magnetization
Broyden mixing:
rms(total) = 0.76522E-02 rms(broyden)= 0.76281E-02
rms(prec ) = 0.89068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
5.2579 2.8185 2.4070 1.3535 1.1006 1.1006 0.9481 0.9481 0.8095 0.8095
0.7374 0.5424 0.5424 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20514.00752321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37062209
PAW double counting = 18921.80988202 -18777.35555323
entropy T*S EENTRO = 0.03697426
eigenvalues EBANDS = -2138.09153127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70458096 eV
energy without entropy = -382.74155522 energy(sigma->0) = -382.71690572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5521934E-02 (-0.4550474E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1442809 magnetization
Broyden mixing:
rms(total) = 0.84727E-02 rms(broyden)= 0.84686E-02
rms(prec ) = 0.95714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
5.9235 2.7671 2.5168 0.9707 0.9707 1.2605 1.2605 1.2051 0.8641 0.8641
0.8287 0.8287 0.5588 0.5588 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20515.64771522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36984408
PAW double counting = 18923.40186500 -18778.94747285
entropy T*S EENTRO = 0.03700985
eigenvalues EBANDS = -2136.45618214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71010290 eV
energy without entropy = -382.74711275 energy(sigma->0) = -382.72243951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4565809E-02 (-0.3818416E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1445981 magnetization
Broyden mixing:
rms(total) = 0.37033E-02 rms(broyden)= 0.36593E-02
rms(prec ) = 0.44043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
6.4075 3.0136 2.3692 1.8883 1.1877 1.1877 0.9622 0.9622 0.9654 0.9654
0.8662 0.8662 0.7342 0.5547 0.5547 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20516.72932076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36867645
PAW double counting = 18927.92306626 -18783.46760793
entropy T*S EENTRO = 0.03705770
eigenvalues EBANDS = -2135.37908881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71466871 eV
energy without entropy = -382.75172641 energy(sigma->0) = -382.72702127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4881565E-02 (-0.2456931E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1446244 magnetization
Broyden mixing:
rms(total) = 0.29338E-02 rms(broyden)= 0.29234E-02
rms(prec ) = 0.33133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
7.0120 3.1153 2.3495 2.3495 1.3683 0.9654 0.9654 1.1337 1.1337 0.9394
0.9394 0.9815 0.7202 0.7202 0.5523 0.5523 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20517.35039229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35955507
PAW double counting = 18930.50210329 -18786.04599944
entropy T*S EENTRO = 0.03701875
eigenvalues EBANDS = -2134.75438404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71955027 eV
energy without entropy = -382.75656902 energy(sigma->0) = -382.73188985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2275680E-02 (-0.1259215E-04)
number of electron 184.0000109 magnetization
augmentation part 6.1443923 magnetization
Broyden mixing:
rms(total) = 0.27031E-02 rms(broyden)= 0.26981E-02
rms(prec ) = 0.30645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
7.4863 3.7415 2.4217 2.4217 1.5924 0.9754 0.9754 1.1378 1.1378 0.9555
0.9555 0.9719 0.7882 0.7882 0.7432 0.5545 0.5545 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20517.74256286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35810366
PAW double counting = 18931.15506965 -18786.69875980
entropy T*S EENTRO = 0.03699586
eigenvalues EBANDS = -2134.36322085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72182595 eV
energy without entropy = -382.75882181 energy(sigma->0) = -382.73415791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1603905E-02 (-0.7115499E-05)
number of electron 184.0000109 magnetization
augmentation part 6.1443297 magnetization
Broyden mixing:
rms(total) = 0.16233E-02 rms(broyden)= 0.16227E-02
rms(prec ) = 0.18440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
7.8116 4.0385 2.3978 2.3978 1.4095 1.4095 1.1963 1.1963 0.9594 0.9594
0.9413 0.9413 0.9171 0.7943 0.7943 0.7998 0.3352 0.5538 0.5538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20517.94352648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35580871
PAW double counting = 18932.30676362 -18787.85095163
entropy T*S EENTRO = 0.03699866
eigenvalues EBANDS = -2134.16107113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72342986 eV
energy without entropy = -382.76042852 energy(sigma->0) = -382.73576274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5354494E-03 (-0.2090908E-05)
number of electron 184.0000109 magnetization
augmentation part 6.1444027 magnetization
Broyden mixing:
rms(total) = 0.10391E-02 rms(broyden)= 0.10267E-02
rms(prec ) = 0.11824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
8.0258 4.3248 2.5142 2.5142 1.5951 1.5951 0.9590 0.9590 1.1644 1.1644
1.0618 1.0618 0.9894 0.8251 0.8251 0.8395 0.3352 0.7421 0.5536 0.5536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.00431013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35456294
PAW double counting = 18932.15457510 -18787.69864974
entropy T*S EENTRO = 0.03701630
eigenvalues EBANDS = -2134.09970816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72396531 eV
energy without entropy = -382.76098160 energy(sigma->0) = -382.73630407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5032748E-03 (-0.1671145E-05)
number of electron 184.0000109 magnetization
augmentation part 6.1444237 magnetization
Broyden mixing:
rms(total) = 0.81855E-03 rms(broyden)= 0.81816E-03
rms(prec ) = 0.93016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
8.2171 4.8818 2.5983 2.5983 1.8843 1.8843 1.1741 1.1741 0.9607 0.9607
1.1854 1.0516 1.0516 0.8755 0.8755 0.3352 0.8358 0.8358 0.7560 0.5537
0.5537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.02418784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35358885
PAW double counting = 18931.86283070 -18787.40671291
entropy T*S EENTRO = 0.03701748
eigenvalues EBANDS = -2134.07955325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72446858 eV
energy without entropy = -382.76148606 energy(sigma->0) = -382.73680774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2641085E-03 (-0.1241212E-05)
number of electron 184.0000109 magnetization
augmentation part 6.1443866 magnetization
Broyden mixing:
rms(total) = 0.46751E-03 rms(broyden)= 0.46129E-03
rms(prec ) = 0.53175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
8.3326 5.4725 2.8025 2.6557 1.9855 1.9855 1.2161 1.2161 0.9601 0.9601
1.1852 1.1250 1.1250 0.3352 0.8751 0.8751 0.9711 0.9711 0.5537 0.5537
0.7854 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.04416454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35347608
PAW double counting = 18931.86652967 -18787.41044553
entropy T*S EENTRO = 0.03701236
eigenvalues EBANDS = -2134.05968911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72473269 eV
energy without entropy = -382.76174505 energy(sigma->0) = -382.73707014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1259215E-03 (-0.3834786E-06)
number of electron 184.0000109 magnetization
augmentation part 6.1443696 magnetization
Broyden mixing:
rms(total) = 0.22697E-03 rms(broyden)= 0.22684E-03
rms(prec ) = 0.26119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
8.5268 5.7439 3.1360 2.5608 2.2286 1.5872 1.5872 1.4862 1.2320 1.2320
0.9607 0.9607 0.3352 1.0456 1.0456 0.5537 0.5537 0.8773 0.8773 0.9129
0.9129 0.7900 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.06256656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35372363
PAW double counting = 18931.75939552 -18787.30339889
entropy T*S EENTRO = 0.03701283
eigenvalues EBANDS = -2134.04157353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72485861 eV
energy without entropy = -382.76187144 energy(sigma->0) = -382.73719622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6045509E-04 (-0.2530437E-06)
number of electron 184.0000109 magnetization
augmentation part 6.1443729 magnetization
Broyden mixing:
rms(total) = 0.28051E-03 rms(broyden)= 0.27904E-03
rms(prec ) = 0.31674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7465
8.5846 5.9290 3.2000 2.6516 2.1059 2.1059 1.5027 1.5027 1.2464 1.2464
0.9604 0.9604 0.3352 1.1205 1.1205 0.5537 0.5537 1.0570 0.8695 0.8695
0.9423 0.8642 0.8642 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.07515192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35371380
PAW double counting = 18931.59485698 -18787.13887968
entropy T*S EENTRO = 0.03701336
eigenvalues EBANDS = -2134.02902000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72491907 eV
energy without entropy = -382.76193242 energy(sigma->0) = -382.73725685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2942551E-04 (-0.1023559E-06)
number of electron 184.0000109 magnetization
augmentation part 6.1443727 magnetization
Broyden mixing:
rms(total) = 0.11425E-03 rms(broyden)= 0.11407E-03
rms(prec ) = 0.13149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
8.7471 6.3295 3.9152 2.5555 2.2274 1.9667 1.9667 1.3035 1.3035 1.2861
1.2861 0.9606 0.9606 1.2545 0.3352 1.0465 1.0465 0.5537 0.5537 0.8758
0.8758 0.9006 0.9006 0.8488 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.07907410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35357705
PAW double counting = 18931.53553058 -18787.07952810
entropy T*S EENTRO = 0.03701329
eigenvalues EBANDS = -2134.02501560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72494849 eV
energy without entropy = -382.76196179 energy(sigma->0) = -382.73728626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1774047E-04 (-0.7940729E-07)
number of electron 184.0000109 magnetization
augmentation part 6.1443754 magnetization
Broyden mixing:
rms(total) = 0.74824E-04 rms(broyden)= 0.73877E-04
rms(prec ) = 0.83430E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
8.8357 6.5858 4.1842 2.5921 2.2881 2.1587 2.1587 1.3035 1.3035 1.2769
1.2769 0.9606 0.9606 0.3352 1.1836 1.1836 1.0707 1.0707 0.5537 0.5537
0.8737 0.8737 0.8951 0.8951 0.7863 0.7863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.08424470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35356810
PAW double counting = 18931.50698612 -18787.05096889
entropy T*S EENTRO = 0.03701327
eigenvalues EBANDS = -2134.01986852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72496623 eV
energy without entropy = -382.76197950 energy(sigma->0) = -382.73730399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8007355E-05 (-0.3137127E-07)
number of electron 184.0000109 magnetization
augmentation part 6.1443754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14162.29084279
-Hartree energ DENC = -20518.08766393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35357517
PAW double counting = 18931.50857329 -18787.05256276
entropy T*S EENTRO = 0.03701365
eigenvalues EBANDS = -2134.01645805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72497424 eV
energy without entropy = -382.76198789 energy(sigma->0) = -382.73731212
--------------------------------------------------------------------------------------------------------
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 -57.4860 2 -57.2678 3 -57.9499 4 -57.6652 5 -57.6145
6 -58.0958 7 -92.9260 8 -93.4417 9 -92.9059 10 -92.6584
11 -92.7132 12 -93.2443 13 -93.6246 14 -93.2944 15 -92.9387
16 -93.1970 17 -79.1922 18 -79.5677 19 -80.3995 20 -80.1726
21 -79.6375 22 -79.9274 23 -80.5357 24 -80.2757 25 -71.8620
26 -72.1555 27 -72.0755 28 -72.2470 29 -72.1489 30 -72.5892
31 -41.6552 32 -41.5539 33 -43.2228 34 -41.1173 35 -41.0540
36 -41.1672 37 -41.7475 38 -41.7671 39 -41.6908 40 -44.7309
41 -44.6155 42 -39.6558 43 -39.8487 44 -39.6337 45 -39.8356
46 -39.6308 47 -39.7997 48 -42.8674 49 -42.6998 50 -42.5122
51 -42.8608 52 -41.8453 53 -41.7721 54 -43.5305 55 -41.4398
56 -41.3865 57 -41.4215 58 -41.8298 59 -41.8690 60 -41.8033
61 -44.6867 62 -44.8854 63 -39.9162 64 -39.8825 65 -39.9814
66 -39.7515 67 -40.1656 68 -40.1299 69 -43.5325 70 -44.1731
71 -43.2169 72 -42.9242
E-fermi : -5.1441 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0522 2.00000
2 -24.9741 2.00000
3 -24.5234 2.00000
4 -24.4038 2.00000
5 -24.2147 2.00000
6 -23.8625 2.00000
7 -23.7242 2.00000
8 -23.3441 2.00000
9 -20.7374 2.00000
10 -20.5648 2.00000
11 -20.4457 2.00000
12 -20.2143 2.00000
13 -19.8745 2.00000
14 -19.4242 2.00000
15 -17.3569 2.00000
16 -17.1826 2.00000
17 -16.8705 2.00000
18 -16.6470 2.00000
19 -16.4562 2.00000
20 -16.1970 2.00000
21 -13.7844 2.00000
22 -13.5158 2.00000
23 -13.4500 2.00000
24 -13.1628 2.00000
25 -12.9228 2.00000
26 -12.7487 2.00000
27 -12.5446 2.00000
28 -12.4517 2.00000
29 -12.3963 2.00000
30 -12.0502 2.00000
31 -12.0448 2.00000
32 -11.7699 2.00000
33 -11.5295 2.00000
34 -11.4847 2.00000
35 -11.1207 2.00000
36 -10.8964 2.00000
37 -10.6392 2.00000
38 -10.4826 2.00000
39 -10.3345 2.00000
40 -10.1465 2.00000
41 -10.0352 2.00000
42 -9.8988 2.00000
43 -9.8879 2.00000
44 -9.8492 2.00000
45 -9.7523 2.00000
46 -9.6311 2.00000
47 -9.5732 2.00000
48 -9.4958 2.00000
49 -9.4704 2.00000
50 -9.3528 2.00000
51 -9.2617 2.00000
52 -9.1754 2.00000
53 -9.0981 2.00000
54 -9.0500 2.00000
55 -8.9687 2.00000
56 -8.8515 2.00000
57 -8.8254 2.00000
58 -8.7192 2.00000
59 -8.6446 2.00000
60 -8.5644 2.00000
61 -8.5397 2.00000
62 -8.4203 2.00000
63 -8.3039 2.00000
64 -8.1771 2.00000
65 -8.1071 2.00000
66 -8.0045 2.00000
67 -7.9969 2.00000
68 -7.8382 2.00000
69 -7.8144 2.00000
70 -7.7545 2.00000
71 -7.6907 2.00000
72 -7.5166 2.00000
73 -7.4318 2.00000
74 -7.3350 2.00000
75 -7.2842 2.00000
76 -7.1681 2.00000
77 -7.0875 2.00000
78 -6.9576 2.00000
79 -6.8652 2.00000
80 -6.8458 2.00000
81 -6.7225 2.00000
82 -6.7184 2.00000
83 -6.6709 2.00000
84 -6.4187 2.00000
85 -6.2688 2.00000
86 -6.1465 2.00000
87 -5.8364 2.00001
88 -5.7846 2.00006
89 -5.6867 2.00085
90 -5.3620 2.06422
91 -5.3071 1.98755
92 -5.2925 1.94731
93 -0.8683 -0.00000
94 -0.7259 -0.00000
95 -0.4773 -0.00000
96 -0.3591 -0.00000
97 -0.2132 -0.00000
98 -0.1563 -0.00000
99 -0.0503 -0.00000
100 0.0086 -0.00000
101 0.1713 -0.00000
102 0.2042 0.00000
103 0.2477 0.00000
104 0.3421 0.00000
105 0.3505 0.00000
106 0.3777 0.00000
107 0.4312 0.00000
108 0.4879 0.00000
109 0.5318 0.00000
110 0.5678 0.00000
111 0.6297 0.00000
112 0.6460 0.00000
113 0.6722 0.00000
114 0.7072 0.00000
115 0.7463 0.00000
116 0.7588 0.00000
117 0.8022 0.00000
118 0.8097 0.00000
119 0.8349 0.00000
120 0.8565 0.00000
121 0.8756 0.00000
122 0.9214 0.00000
123 0.9455 0.00000
124 0.9950 0.00000
125 1.0470 0.00000
126 1.0563 0.00000
127 1.0902 0.00000
128 1.1007 0.00000
129 1.1534 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.002 -0.003 8.435 -0.003 0.006
0.003 0.004 0.002 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.006 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.006 -18.640 0.005 -0.011
-0.010 -0.013 -0.003 8.430 -0.002 0.005 -18.630 0.003
0.003 0.004 0.006 -0.002 8.423 -0.011 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.318 -3.111 0.092 0.189 -0.033 0.014 0.030 -0.005
-3.111 1.350 -0.071 -0.152 0.031 -0.007 -0.017 0.003
0.092 -0.071 1.596 -0.002 -0.009 0.138 -0.004 0.006
0.189 -0.152 -0.002 1.592 0.001 -0.004 0.131 -0.002
-0.033 0.031 -0.009 0.001 1.612 0.006 -0.002 0.126
0.014 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.131 -0.002 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.002 0.126 0.001 -0.000 0.010
------------------------ 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 4954.15342 3864.08964 5344.03514 608.36834 -429.40168 1296.69945
Hartree 6953.76230 5957.38989 7606.94065 538.58607 -374.21718 1279.67858
E(xc) -723.99191 -724.23367 -724.15608 0.21655 -0.30544 -0.08036
Local -13897.61834-11802.83833-14926.17969 -1148.21567 785.40486 -2581.11941
n-local -66.58200 -61.83358 -64.45652 -1.09465 0.56164 -4.16709
augment 10.91800 9.86398 10.14829 -0.03081 1.33072 0.08404
Kinetic 2748.86707 2737.82739 2727.34773 -0.54749 18.02491 8.53321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7287102 -6.9719450 -13.5577464 -2.7176646 1.3978272 -0.3715817
in kB -1.3758627 -1.2411436 -2.4135460 -0.4837978 0.2488408 -0.0661489
external PRESSURE = -1.6768508 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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0.563E+02 0.183E+03 0.217E+02 -.559E+02 -.180E+03 -.213E+02 -.358E+00 -.335E+01 -.406E+00 0.256E-04 -.518E-04 0.285E-05
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0.853E+02 -.201E+02 -.246E+02 -.922E+02 0.225E+02 0.233E+02 0.670E+01 -.239E+01 0.126E+01 -.416E-04 0.249E-04 -.270E-05
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-.405E+02 -.574E+02 0.773E+02 0.437E+02 0.630E+02 -.802E+02 -.349E+01 -.607E+01 0.313E+01 0.537E-05 -.829E-05 -.227E-04
0.163E+02 -.703E+01 -.815E+02 -.164E+02 0.637E+01 0.866E+02 0.375E+00 0.648E+00 -.530E+01 -.101E-04 0.114E-04 0.249E-04
0.415E+02 0.299E+02 0.463E+01 -.444E+02 -.338E+02 -.674E+01 0.252E+01 0.408E+01 0.230E+01 -.943E-05 0.830E-06 0.195E-05
0.448E+02 -.612E+02 -.659E+01 -.473E+02 0.654E+02 0.538E+01 0.249E+01 -.443E+01 0.127E+01 -.103E-04 0.805E-05 0.111E-04
0.120E+02 -.810E+02 0.147E+02 -.122E+02 0.858E+02 -.168E+02 0.255E+00 -.488E+01 0.214E+01 -.368E-05 -.330E-04 0.207E-04
0.483E+01 -.355E+02 -.727E+02 -.456E+01 0.360E+02 0.778E+02 -.168E+00 -.584E+00 -.526E+01 -.481E-05 -.101E-04 0.198E-04
0.622E+02 -.145E+02 -.378E+00 -.669E+02 0.122E+02 -.674E+00 0.477E+01 0.226E+01 0.102E+01 0.455E-05 -.639E-05 0.156E-04
-.259E+02 -.887E+02 0.863E+02 0.269E+02 0.943E+02 -.908E+02 -.109E+01 -.611E+01 0.487E+01 0.232E-05 -.191E-04 -.275E-04
-.358E+02 -.911E+02 -.729E+02 0.360E+02 0.979E+02 0.795E+02 -.244E+00 -.629E+01 -.604E+01 -.947E-05 -.171E-04 0.170E-04
-.454E+02 0.150E+02 0.513E+02 0.461E+02 -.152E+02 -.540E+02 -.664E+00 0.140E+00 0.292E+01 0.182E-04 -.557E-05 -.120E-04
-.708E+02 0.260E+02 -.190E+02 0.731E+02 -.269E+02 0.206E+02 -.244E+01 0.804E+00 -.169E+01 0.126E-04 -.121E-04 -.122E-04
0.378E+02 0.427E+02 -.325E+00 -.405E+02 -.440E+02 0.135E+01 0.270E+01 0.124E+01 -.931E+00 -.649E-05 -.225E-05 -.495E-05
0.723E+01 0.352E+00 0.514E+02 -.775E+01 0.134E+01 -.537E+02 0.582E+00 -.175E+01 0.241E+01 0.271E-05 -.227E-05 -.132E-05
0.369E+02 -.254E+01 -.289E+02 -.393E+02 0.455E+01 0.292E+02 0.233E+01 -.203E+01 -.457E+00 -.256E-05 0.699E-06 -.219E-05
0.164E+02 0.568E+02 -.258E+02 -.174E+02 -.596E+02 0.262E+02 0.903E+00 0.289E+01 -.550E+00 0.565E-05 0.927E-06 -.213E-04
-.210E+02 -.629E+02 -.548E+02 0.222E+02 0.739E+02 0.574E+02 -.617E+00 -.839E+01 -.180E+01 0.421E-05 0.516E-04 0.180E-05
-.784E+02 0.636E+02 -.479E+02 0.899E+02 -.727E+02 0.513E+02 -.734E+01 0.601E+01 -.218E+01 0.430E-04 -.293E-04 -.110E-04
-.703E+02 0.119E+02 0.640E+02 0.753E+02 -.104E+02 -.685E+02 -.517E+01 -.146E+01 0.462E+01 0.759E-05 0.216E-04 0.118E-04
-.337E+02 0.818E+02 -.295E+02 0.350E+02 -.856E+02 0.323E+02 -.174E+01 0.488E+01 -.365E+01 0.230E-06 0.255E-04 0.799E-05
-----------------------------------------------------------------------------------------------
0.437E+02 -.616E+02 -.383E+02 0.419E-12 0.142E-13 0.483E-12 -.436E+02 0.615E+02 0.383E+02 0.408E-03 -.618E-03 -.299E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25883 10.56647 4.70794 0.123640 -0.051893 0.005300
7.78601 7.94365 4.01488 0.041287 -0.131335 -0.002930
3.89188 9.14428 3.23320 0.010725 -0.009577 -0.013379
19.61539 12.78717 7.46078 0.150432 0.095442 0.026913
16.79895 11.61269 7.65254 -0.388516 -0.056572 -0.317483
18.07250 15.51027 7.45868 -0.070078 0.016010 -0.105541
7.85867 9.80125 4.09828 0.184961 -0.028075 -0.359741
4.86517 10.72156 3.49434 0.027527 0.018531 0.183136
10.62061 10.83099 5.26362 -0.288824 -0.511786 -0.263310
13.21836 9.46822 5.15412 0.133146 0.311220 0.513283
11.04301 8.45649 7.10876 -0.130368 0.147925 -0.107943
18.44114 11.51144 6.79122 -0.070845 -0.007160 -0.007151
19.51784 14.50614 6.78128 0.046090 0.213722 0.045553
19.29451 8.44232 6.72866 0.404165 -0.003117 -0.221131
17.34846 6.39656 5.65523 -0.817594 0.935600 -0.317340
17.13317 7.28929 8.52303 1.663365 0.262269 2.041200
8.19041 10.35389 2.56971 -0.044303 0.221648 0.002682
9.08759 10.22811 5.11438 -0.089107 0.127589 0.143602
5.59466 11.25678 2.08529 -0.136189 0.025522 0.013590
3.82354 11.93155 3.96570 -0.184729 0.092098 -0.032435
18.18913 11.68154 5.14951 0.372786 0.380536 0.182257
19.06505 10.01968 7.12442 -0.171864 -0.051998 -0.061134
19.48530 14.24933 5.12349 -0.124843 0.533553 -0.334909
20.92490 15.36279 7.03510 0.004840 -0.449680 -0.444142
11.64422 9.55927 5.87605 -0.137070 -0.220060 0.069468
10.13783 9.18866 8.38869 0.468375 0.443393 0.419272
13.75297 11.11289 5.15281 1.179278 0.321342 -0.610444
17.93260 7.38954 6.98040 -0.073145 0.049350 -0.090937
18.31249 7.70836 9.87834 -6.155540 0.094402 -3.466245
18.31571 5.15750 5.03108 1.214299 -1.777941 0.596701
5.90620 9.99857 5.58322 -0.018961 0.050017 0.106993
6.51163 11.58665 5.04785 -0.084510 -0.014944 0.048891
7.48553 10.88757 2.13588 0.148082 -0.239262 0.204514
7.62387 7.45461 4.98105 -0.065051 0.006967 0.196792
8.73062 7.54550 3.61781 0.047580 0.034283 -0.077030
6.98428 7.62586 3.33435 -0.050926 -0.037544 -0.060714
3.10267 9.29451 2.47872 0.022681 -0.052247 0.017787
3.41165 8.81121 4.16922 0.028570 0.018817 -0.061758
4.54662 8.32931 2.88718 -0.047709 0.012908 -0.010447
5.01204 11.71996 1.46414 0.003754 0.056457 -0.108533
2.95415 11.67717 4.31333 0.060191 0.012892 -0.043588
11.11528 11.23743 3.94299 0.099180 0.134264 -0.325369
10.56958 11.98276 6.17462 -0.055878 0.274324 0.295080
13.99393 8.49099 5.97532 0.072950 -0.106088 0.003282
13.30296 9.07501 3.73989 -0.120308 -0.216492 -0.387466
10.10868 7.48114 6.48729 -0.044758 -0.090146 -0.008408
12.23165 7.76457 7.67332 0.026537 0.004589 0.076166
9.20149 9.53576 8.20192 -0.131041 -0.052396 -0.104548
10.60698 9.84856 9.03168 -0.199480 -0.432451 -0.363519
14.61949 11.34915 4.62648 -0.691859 -0.257379 0.118590
13.85656 11.57482 6.04600 -0.137464 0.119668 0.515423
19.46696 12.79318 8.55393 0.084439 0.063800 0.000371
20.64370 12.44953 7.27262 0.184233 -0.066726 0.020183
18.65240 12.47341 4.76855 -0.290402 -0.418029 0.254228
16.73946 11.47978 8.74638 0.255027 -0.012368 -0.207411
16.27380 10.76725 7.17256 -0.412688 0.127056 0.182528
16.27728 12.55222 7.38122 0.031589 -0.257023 0.056343
18.03291 16.51904 7.01235 0.051222 -0.053710 0.050066
18.12650 15.62794 8.55728 0.102592 -0.025111 -0.154187
17.10124 15.03541 7.24658 0.055850 -0.055107 -0.036278
19.61890 15.02885 4.53713 -0.064360 -0.515068 0.416086
20.92402 16.04645 7.70299 0.000476 0.498393 0.495574
19.61997 8.33830 5.25922 -0.040737 -0.037245 0.203276
20.47953 8.03527 7.54621 -0.114391 -0.072596 -0.073423
16.07283 5.80147 6.14536 0.033664 -0.060152 0.097254
17.07845 7.27360 4.46441 0.059642 -0.059515 0.183269
16.02533 8.26522 8.71988 -0.028337 -0.018567 -0.139040
16.69626 5.87828 8.76307 -0.053601 0.133918 -0.109337
18.39847 8.64512 10.07789 0.539864 2.574391 0.770390
19.01882 7.14796 10.08060 4.194139 -3.012838 1.222255
19.07122 5.37425 4.37702 -0.163655 0.002545 0.089131
18.61553 4.35376 5.64809 -0.428049 1.046757 -0.840178
-----------------------------------------------------------------------------------
total drift: 0.008295 -0.062541 -0.004953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7249742390 eV
energy without entropy= -382.7619878876 energy(sigma->0) = -382.73731212
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.498 0.013 2.184
2 0.673 1.510 0.017 2.201
3 0.671 1.503 0.017 2.191
4 0.673 1.506 0.013 2.193
5 0.671 1.503 0.017 2.191
6 0.671 1.496 0.017 2.184
7 0.666 0.961 0.335 1.963
8 0.673 0.963 0.321 1.957
9 0.680 0.972 0.271 1.923
10 0.683 0.996 0.242 1.921
11 0.679 0.980 0.233 1.893
12 0.667 0.964 0.334 1.965
13 0.671 0.957 0.317 1.945
14 0.672 0.959 0.273 1.903
15 0.680 0.994 0.247 1.922
16 0.678 0.945 0.209 1.832
17 1.242 2.948 0.010 4.200
18 1.234 2.974 0.005 4.212
19 1.244 2.951 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.245 2.933 0.010 4.188
22 1.235 2.975 0.005 4.215
23 1.243 2.941 0.010 4.193
24 1.245 2.952 0.011 4.208
25 0.973 2.201 0.006 3.180
26 0.965 2.221 0.014 3.201
27 0.974 2.214 0.015 3.203
28 0.975 2.198 0.006 3.180
29 0.964 2.289 0.017 3.269
30 0.967 2.220 0.013 3.200
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.154 0.001 0.000 0.155
43 0.155 0.001 0.000 0.156
44 0.152 0.001 0.000 0.153
45 0.154 0.001 0.000 0.155
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.166
49 0.157 0.004 0.000 0.161
50 0.156 0.004 0.000 0.159
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.145 0.005 0.000 0.151
55 0.160 0.002 0.000 0.163
56 0.160 0.002 0.000 0.163
57 0.160 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.160 0.002 0.000 0.162
60 0.161 0.002 0.000 0.163
61 0.150 0.005 0.000 0.156
62 0.159 0.006 0.000 0.166
63 0.150 0.001 0.000 0.151
64 0.152 0.001 0.000 0.152
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.177 0.005 0.000 0.182
70 0.190 0.006 0.000 0.196
71 0.159 0.004 0.000 0.163
72 0.152 0.003 0.000 0.155
--------------------------------------------------
tot 33.15 55.78 3.02 91.96
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 703.479
User time (sec): 633.178
System time (sec): 70.301
Elapsed time (sec): 705.557
Maximum memory used (kb): 1305384.
Average memory used (kb): N/A
Minor page faults: 358328
Major page faults: 0
Voluntary context switches: 12618