./iterations/neb0_image04_iter27_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:49:40
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.270- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.466 0.556 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.374 0.335- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.381 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.471 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210359800 0.527759820 0.318277750
0.262278940 0.397525740 0.269545550
0.132095760 0.456529680 0.219610760
0.650089220 0.638220730 0.494320790
0.553905610 0.580514350 0.496873320
0.599923350 0.775229700 0.494161290
0.264241220 0.490698640 0.276443470
0.163657180 0.536221050 0.237314660
0.355655200 0.540030900 0.352598630
0.444589330 0.475315550 0.352737320
0.370044300 0.422797750 0.477088940
0.610707780 0.574369080 0.446845300
0.647535670 0.724813510 0.449419250
0.640735250 0.421611270 0.442948620
0.575802100 0.320281380 0.372424130
0.570684260 0.366091440 0.567540960
0.276786250 0.523582800 0.178484470
0.304179720 0.511109660 0.347389100
0.188121060 0.562097140 0.143017220
0.128312000 0.597287060 0.264423130
0.607780780 0.582650170 0.337137910
0.630274770 0.499552810 0.470775740
0.643365350 0.713895480 0.338945090
0.695107550 0.766228330 0.465122510
0.390330670 0.477002270 0.394266930
0.340901680 0.460628730 0.562454580
0.465898430 0.555516110 0.357850950
0.595351950 0.369486390 0.460925500
0.605885130 0.384861030 0.654381260
0.610802760 0.257535070 0.335043600
0.198720030 0.499156680 0.376733610
0.218209960 0.578604940 0.342405770
0.251313920 0.543980800 0.147859850
0.257107550 0.374499960 0.335360570
0.294001200 0.378493350 0.242775300
0.235505700 0.380502920 0.224798360
0.105587430 0.462773180 0.169548040
0.116543530 0.438832910 0.281795080
0.154472650 0.416687770 0.195993430
0.169602030 0.585217370 0.099838740
0.099905340 0.584892360 0.290406760
0.372115470 0.559993040 0.262760990
0.354582290 0.598875360 0.413725750
0.468907530 0.423321790 0.405720990
0.446892570 0.457656860 0.256039520
0.338617730 0.373677880 0.436697250
0.409578260 0.388591200 0.516195480
0.309299870 0.477106530 0.551402730
0.356910960 0.491079500 0.606399490
0.489622120 0.569767760 0.313128710
0.471484390 0.577487170 0.418024960
0.645792140 0.639606910 0.567375750
0.684145190 0.619492190 0.481887260
0.620328410 0.624770930 0.314998330
0.553829590 0.570825370 0.568992370
0.532480870 0.542888000 0.464946360
0.539107030 0.630207540 0.485110220
0.599173450 0.825644650 0.464783760
0.601986060 0.780747170 0.567107600
0.567837970 0.751096190 0.479033370
0.651254160 0.751354840 0.300998370
0.695474160 0.801181630 0.509805410
0.652233960 0.416613540 0.346176030
0.679915930 0.401257640 0.497726810
0.534031270 0.288265570 0.405247800
0.567617070 0.363086570 0.292829840
0.533444240 0.415432890 0.573822330
0.553533220 0.296612510 0.579132730
0.612468650 0.433478110 0.669278830
0.632929210 0.355828110 0.667565560
0.635403950 0.268579930 0.290775900
0.620307740 0.219689680 0.376233360
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)
0.21035980 0.52775982 0.31827775
0.26227894 0.39752574 0.26954555
0.13209576 0.45652968 0.21961076
0.65008922 0.63822073 0.49432079
0.55390561 0.58051435 0.49687332
0.59992335 0.77522970 0.49416129
0.26424122 0.49069864 0.27644347
0.16365718 0.53622105 0.23731466
0.35565520 0.54003090 0.35259863
0.44458933 0.47531555 0.35273732
0.37004430 0.42279775 0.47708894
0.61070778 0.57436908 0.44684530
0.64753567 0.72481351 0.44941925
0.64073525 0.42161127 0.44294862
0.57580210 0.32028138 0.37242413
0.57068426 0.36609144 0.56754096
0.27678625 0.52358280 0.17848447
0.30417972 0.51110966 0.34738910
0.18812106 0.56209714 0.14301722
0.12831200 0.59728706 0.26442313
0.60778078 0.58265017 0.33713791
0.63027477 0.49955281 0.47077574
0.64336535 0.71389548 0.33894509
0.69510755 0.76622833 0.46512251
0.39033067 0.47700227 0.39426693
0.34090168 0.46062873 0.56245458
0.46589843 0.55551611 0.35785095
0.59535195 0.36948639 0.46092550
0.60588513 0.38486103 0.65438126
0.61080276 0.25753507 0.33504360
0.19872003 0.49915668 0.37673361
0.21820996 0.57860494 0.34240577
0.25131392 0.54398080 0.14785985
0.25710755 0.37449996 0.33536057
0.29400120 0.37849335 0.24277530
0.23550570 0.38050292 0.22479836
0.10558743 0.46277318 0.16954804
0.11654353 0.43883291 0.28179508
0.15447265 0.41668777 0.19599343
0.16960203 0.58521737 0.09983874
0.09990534 0.58489236 0.29040676
0.37211547 0.55999304 0.26276099
0.35458229 0.59887536 0.41372575
0.46890753 0.42332179 0.40572099
0.44689257 0.45765686 0.25603952
0.33861773 0.37367788 0.43669725
0.40957826 0.38859120 0.51619548
0.30929987 0.47710653 0.55140273
0.35691096 0.49107950 0.60639949
0.48962212 0.56976776 0.31312871
0.47148439 0.57748717 0.41802496
0.64579214 0.63960691 0.56737575
0.68414519 0.61949219 0.48188726
0.62032841 0.62477093 0.31499833
0.55382959 0.57082537 0.56899237
0.53248087 0.54288800 0.46494636
0.53910703 0.63020754 0.48511022
0.59917345 0.82564465 0.46478376
0.60198606 0.78074717 0.56710760
0.56783797 0.75109619 0.47903337
0.65125416 0.75135484 0.30099837
0.69547416 0.80118163 0.50980541
0.65223396 0.41661354 0.34617603
0.67991593 0.40125764 0.49772681
0.53403127 0.28826557 0.40524780
0.56761707 0.36308657 0.29282984
0.53344424 0.41543289 0.57382233
0.55353322 0.29661251 0.57913273
0.61246865 0.43347811 0.66927883
0.63292921 0.35582811 0.66756556
0.63540395 0.26857993 0.29077590
0.62030774 0.21968968 0.37623336
position of ions in cartesian coordinates (Angst):
6.31079400 10.55519640 4.77416625
7.86836820 7.95051480 4.04318325
3.96287280 9.13059360 3.29416140
19.50267660 12.76441460 7.41481185
16.61716830 11.61028700 7.45309980
17.99770050 15.50459400 7.41241935
7.92723660 9.81397280 4.14665205
4.90971540 10.72442100 3.55971990
10.66965600 10.80061800 5.28897945
13.33767990 9.50631100 5.29105980
11.10132900 8.45595500 7.15633410
18.32123340 11.48738160 6.70267950
19.42607010 14.49627020 6.74128875
19.22205750 8.43222540 6.64422930
17.27406300 6.40562760 5.58636195
17.12052780 7.32182880 8.51311440
8.30358750 10.47165600 2.67726705
9.12539160 10.22219320 5.21083650
5.64363180 11.24194280 2.14525830
3.84936000 11.94574120 3.96634695
18.23342340 11.65300340 5.05706865
18.90824310 9.99105620 7.06163610
19.30096050 14.27790960 5.08417635
20.85322650 15.32456660 6.97683765
11.70992010 9.54004540 5.91400395
10.22705040 9.21257460 8.43681870
13.97695290 11.11032220 5.36776425
17.86055850 7.38972780 6.91388250
18.17655390 7.69722060 9.81571890
18.32408280 5.15070140 5.02565400
5.96160090 9.98313360 5.65100415
6.54629880 11.57209880 5.13608655
7.53941760 10.87961600 2.21789775
7.71322650 7.48999920 5.03040855
8.82003600 7.56986700 3.64162950
7.06517100 7.61005840 3.37197540
3.16762290 9.25546360 2.54322060
3.49630590 8.77665820 4.22692620
4.63417950 8.33375540 2.93990145
5.08806090 11.70434740 1.49758110
2.99716020 11.69784720 4.35610140
11.16346410 11.19986080 3.94141485
10.63746870 11.97750720 6.20588625
14.06722590 8.46643580 6.08581485
13.40677710 9.15313720 3.84059280
10.15853190 7.47355760 6.55045875
12.28734780 7.77182400 7.74293220
9.27899610 9.54213060 8.27104095
10.70732880 9.82159000 9.09599235
14.68866360 11.39535520 4.69693065
14.14453170 11.54974340 6.27037440
19.37376420 12.79213820 8.51063625
20.52435570 12.38984380 7.22830890
18.60985230 12.49541860 4.72497495
16.61488770 11.41650740 8.53488555
15.97442610 10.85776000 6.97419540
16.17321090 12.60415080 7.27665330
17.97520350 16.51289300 6.97175640
18.05958180 15.61494340 8.50661400
17.03513910 15.02192380 7.18550055
19.53762480 15.02709680 4.51497555
20.86422480 16.02363260 7.64708115
19.56701880 8.33227080 5.19264045
20.39747790 8.02515280 7.46590215
16.02093810 5.76531140 6.07871700
17.02851210 7.26173140 4.39244760
16.00332720 8.30865780 8.60733495
16.60599660 5.93225020 8.68699095
18.37405950 8.66956220 10.03918245
18.98787630 7.11656220 10.01348340
19.06211850 5.37159860 4.36163850
18.60923220 4.39379360 5.64350040
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2385
Maximum index for augmentation-charges 1430 (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) : 0.1449427E+04 (-0.4420098E+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 = 14402.13460237
-Hartree energ DENC = -19920.02586166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93621974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01001142
eigenvalues EBANDS = -1102.47795070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.42697335 eV
energy without entropy = 1449.41696193 energy(sigma->0) = 1449.42363621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224257E+04 (-0.1149458E+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 = 14402.13460237
-Hartree energ DENC = -19920.02586166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93621974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05500034
eigenvalues EBANDS = -2326.77970459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.17020838 eV
energy without entropy = 225.11520804 energy(sigma->0) = 225.15187493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875954E+03 (-0.5842936E+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 = 14402.13460237
-Hartree energ DENC = -19920.02586166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93621974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02191552
eigenvalues EBANDS = -2914.34201958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.42519142 eV
energy without entropy = -362.44710695 energy(sigma->0) = -362.43249660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7088712E+02 (-0.7062679E+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 = 14402.13460237
-Hartree energ DENC = -19920.02586166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93621974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924787
eigenvalues EBANDS = -2985.24647677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31231627 eV
energy without entropy = -433.35156414 energy(sigma->0) = -433.32539889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586870E+01 (-0.1584438E+01)
number of electron 184.0000080 magnetization
augmentation part 8.2839979 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -19920.02586166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93621974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949422
eigenvalues EBANDS = -2986.83359295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89918610 eV
energy without entropy = -434.93868032 energy(sigma->0) = -434.91235084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587304E+02 (-0.1475984E+02)
number of electron 184.0000065 magnetization
augmentation part 6.3911254 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20348.36986286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21524992
PAW double counting = 10123.29661987 -9977.80360413
entropy T*S EENTRO = 0.04848483
eigenvalues EBANDS = -2532.78933835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02614276 eV
energy without entropy = -389.07462759 energy(sigma->0) = -389.04230437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449052E+01 (-0.1354039E+01)
number of electron 184.0000064 magnetization
augmentation part 6.0991981 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20491.32956957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41091052
PAW double counting = 15019.52916471 -14874.75809659
entropy T*S EENTRO = 0.02853911
eigenvalues EBANDS = -2393.83434718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57709104 eV
energy without entropy = -385.60563015 energy(sigma->0) = -385.58660408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459997E+01 (-0.2294328E+00)
number of electron 184.0000064 magnetization
augmentation part 6.1954999 magnetization
Broyden mixing:
rms(total) = 0.43598E+00 rms(broyden)= 0.43590E+00
rms(prec ) = 0.45528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.2675 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20564.65464282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37622520
PAW double counting = 17231.75816222 -17087.19685582
entropy T*S EENTRO = 0.03460800
eigenvalues EBANDS = -2322.81089923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11709449 eV
energy without entropy = -384.15170250 energy(sigma->0) = -384.12863049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5422914E+00 (-0.1636240E+00)
number of electron 184.0000063 magnetization
augmentation part 6.1683601 magnetization
Broyden mixing:
rms(total) = 0.12953E+00 rms(broyden)= 0.12939E+00
rms(prec ) = 0.14780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.2897 1.1067 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20647.08462438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54138112
PAW double counting = 18920.04734525 -18775.79313408
entropy T*S EENTRO = 0.01785216
eigenvalues EBANDS = -2243.67993111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57480307 eV
energy without entropy = -383.59265523 energy(sigma->0) = -383.58075379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7987319E-01 (-0.1640876E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1590407 magnetization
Broyden mixing:
rms(total) = 0.91012E-01 rms(broyden)= 0.90967E-01
rms(prec ) = 0.10773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.2830 1.1951 0.9670 0.9940 0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20664.64168301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00231265
PAW double counting = 18989.07914656 -18844.79622933
entropy T*S EENTRO = 0.03572209
eigenvalues EBANDS = -2226.55050682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49492989 eV
energy without entropy = -383.53065198 energy(sigma->0) = -383.50683725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3351582E-01 (-0.9171673E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1577915 magnetization
Broyden mixing:
rms(total) = 0.74238E-01 rms(broyden)= 0.74080E-01
rms(prec ) = 0.89199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
2.2194 1.5233 1.0335 1.0335 0.7946 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20679.42362867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28189083
PAW double counting = 19002.42704915 -18858.09471476
entropy T*S EENTRO = 0.04465192
eigenvalues EBANDS = -2212.07297049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46141406 eV
energy without entropy = -383.50606599 energy(sigma->0) = -383.47629804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1319674E-01 (-0.1474375E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1524364 magnetization
Broyden mixing:
rms(total) = 0.53984E-01 rms(broyden)= 0.53807E-01
rms(prec ) = 0.68550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.1411 2.1411 1.1252 1.1252 0.8644 0.7074 0.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20690.95608104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49686673
PAW double counting = 18993.86602490 -18849.50326826
entropy T*S EENTRO = 0.04156966
eigenvalues EBANDS = -2200.76963727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44821732 eV
energy without entropy = -383.48978698 energy(sigma->0) = -383.46207387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2078749E-01 (-0.1400278E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1517420 magnetization
Broyden mixing:
rms(total) = 0.22303E-01 rms(broyden)= 0.22277E-01
rms(prec ) = 0.36183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
2.7846 2.5801 1.1062 1.1062 1.0319 0.8232 0.7052 0.7052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20709.24937133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78938260
PAW double counting = 18980.94935429 -18836.53811419
entropy T*S EENTRO = 0.04435925
eigenvalues EBANDS = -2182.79934842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42742983 eV
energy without entropy = -383.47178908 energy(sigma->0) = -383.44221624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1828426E-02 (-0.2111424E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1505013 magnetization
Broyden mixing:
rms(total) = 0.48607E-01 rms(broyden)= 0.48483E-01
rms(prec ) = 0.54847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.9659 2.5636 1.0696 1.0696 0.8883 0.8883 0.8801 0.5016 0.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20729.78074502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09174223
PAW double counting = 18959.92404549 -18815.47453541
entropy T*S EENTRO = 0.04714772
eigenvalues EBANDS = -2162.60956437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42560140 eV
energy without entropy = -383.47274912 energy(sigma->0) = -383.44131731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8970635E-04 (-0.7613292E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1501664 magnetization
Broyden mixing:
rms(total) = 0.26549E-01 rms(broyden)= 0.26488E-01
rms(prec ) = 0.32489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
3.2250 2.5150 0.9851 0.9851 1.0234 1.0790 1.0790 0.5591 0.5591 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20733.22744474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12016495
PAW double counting = 18948.51612993 -18804.06159119
entropy T*S EENTRO = 0.04728409
eigenvalues EBANDS = -2159.19654211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42569111 eV
energy without entropy = -383.47297520 energy(sigma->0) = -383.44145247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6917410E-02 (-0.4844241E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1481261 magnetization
Broyden mixing:
rms(total) = 0.21432E-01 rms(broyden)= 0.21294E-01
rms(prec ) = 0.25991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
3.5495 2.4878 1.0292 1.0292 1.1189 1.1189 1.0421 0.7211 0.5706 0.5706
0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20740.05716694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18311128
PAW double counting = 18936.59989056 -18792.14156281
entropy T*S EENTRO = 0.04832406
eigenvalues EBANDS = -2152.44151264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43260852 eV
energy without entropy = -383.48093258 energy(sigma->0) = -383.44871654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6016183E-02 (-0.2715300E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1476257 magnetization
Broyden mixing:
rms(total) = 0.14003E-01 rms(broyden)= 0.13989E-01
rms(prec ) = 0.17697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
3.9774 2.4990 1.8198 1.2269 0.9762 0.9762 0.9222 0.8284 0.8284 0.5461
0.5461 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20745.92111141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22743367
PAW double counting = 18927.52377258 -18783.06207027
entropy T*S EENTRO = 0.04988048
eigenvalues EBANDS = -2146.63283771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43862470 eV
energy without entropy = -383.48850518 energy(sigma->0) = -383.45525153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9510682E-02 (-0.7423722E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1468423 magnetization
Broyden mixing:
rms(total) = 0.31688E-01 rms(broyden)= 0.31640E-01
rms(prec ) = 0.35183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
4.5732 2.5685 2.2503 1.0113 1.0113 1.0764 1.0764 1.0729 0.5854 0.5854
0.6582 0.6582 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20751.33130796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25253067
PAW double counting = 18920.78756699 -18776.32670267
entropy T*S EENTRO = 0.05147263
eigenvalues EBANDS = -2141.25800299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44813538 eV
energy without entropy = -383.49960801 energy(sigma->0) = -383.46529293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6034611E-02 (-0.4643099E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1470931 magnetization
Broyden mixing:
rms(total) = 0.19308E-01 rms(broyden)= 0.19273E-01
rms(prec ) = 0.21170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
4.9285 2.6351 2.3559 1.1605 1.0356 1.0356 0.8915 0.8915 0.7573 0.6552
0.6552 0.4885 0.4885 0.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20754.57424690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26014571
PAW double counting = 18920.06540106 -18775.60322451
entropy T*S EENTRO = 0.04977411
eigenvalues EBANDS = -2138.02832743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45416999 eV
energy without entropy = -383.50394411 energy(sigma->0) = -383.47076137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1059481E-02 (-0.8914101E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1474156 magnetization
Broyden mixing:
rms(total) = 0.16067E-01 rms(broyden)= 0.16062E-01
rms(prec ) = 0.17868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
5.2887 2.7158 2.3739 1.2100 1.0662 1.0662 0.9066 0.9066 0.7194 0.7194
0.5551 0.5551 0.6391 0.5152 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20755.46587293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26474389
PAW double counting = 18919.41465996 -18774.95235868
entropy T*S EENTRO = 0.05046636
eigenvalues EBANDS = -2137.14317604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45522948 eV
energy without entropy = -383.50569584 energy(sigma->0) = -383.47205160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3930927E-02 (-0.7335408E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1475596 magnetization
Broyden mixing:
rms(total) = 0.53181E-02 rms(broyden)= 0.52714E-02
rms(prec ) = 0.63504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
5.9150 2.9015 2.4235 1.2960 1.2792 1.2792 0.8974 0.8974 0.7388 0.7388
0.8790 0.5517 0.5517 0.7423 0.6362 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20756.62732410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26436950
PAW double counting = 18922.07985555 -18777.61691765
entropy T*S EENTRO = 0.05042015
eigenvalues EBANDS = -2135.98587183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45916040 eV
energy without entropy = -383.50958056 energy(sigma->0) = -383.47596712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6954919E-02 (-0.5816422E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1476175 magnetization
Broyden mixing:
rms(total) = 0.47979E-02 rms(broyden)= 0.47625E-02
rms(prec ) = 0.54294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
6.3148 3.0398 2.3451 1.7502 1.2518 1.2518 0.9451 0.9451 0.9250 0.9250
0.7116 0.7116 0.6747 0.6747 0.5609 0.5609 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20757.99532312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26022762
PAW double counting = 18927.83111148 -18783.36722123
entropy T*S EENTRO = 0.05037294
eigenvalues EBANDS = -2134.62159097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46611532 eV
energy without entropy = -383.51648826 energy(sigma->0) = -383.48290630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3789694E-02 (-0.1861789E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1477377 magnetization
Broyden mixing:
rms(total) = 0.50206E-02 rms(broyden)= 0.50166E-02
rms(prec ) = 0.56015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
6.7927 3.4245 2.2366 2.2366 1.4099 1.1186 1.1186 1.0872 1.0872 0.8918
0.8918 0.7147 0.7147 0.5538 0.5538 0.6289 0.6289 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20758.58154525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25453447
PAW double counting = 18928.87667890 -18784.41193177
entropy T*S EENTRO = 0.05036374
eigenvalues EBANDS = -2134.03431307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46990502 eV
energy without entropy = -383.52026876 energy(sigma->0) = -383.48669293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3171050E-02 (-0.1757229E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1476083 magnetization
Broyden mixing:
rms(total) = 0.35900E-02 rms(broyden)= 0.35897E-02
rms(prec ) = 0.40103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
7.4699 3.8583 2.4189 2.4189 1.3674 1.3674 1.0132 1.0132 1.0123 1.0123
0.8559 0.8559 0.7281 0.7281 0.5560 0.5560 0.6510 0.6510 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.05170301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25119474
PAW double counting = 18930.18960332 -18785.72486411
entropy T*S EENTRO = 0.05034275
eigenvalues EBANDS = -2133.56395771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47307607 eV
energy without entropy = -383.52341881 energy(sigma->0) = -383.48985698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1134887E-02 (-0.6025582E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1474470 magnetization
Broyden mixing:
rms(total) = 0.12855E-02 rms(broyden)= 0.12660E-02
rms(prec ) = 0.14712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
7.5082 4.0606 2.4719 2.4719 1.4705 1.4705 1.1558 1.1558 1.0387 1.0387
0.8812 0.8812 0.7243 0.7243 0.5560 0.5560 0.7843 0.6455 0.6455 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.24613497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24982756
PAW double counting = 18930.06243080 -18785.59762944
entropy T*S EENTRO = 0.05028950
eigenvalues EBANDS = -2133.36930237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47421095 eV
energy without entropy = -383.52450045 energy(sigma->0) = -383.49097412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7237792E-03 (-0.4603074E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1473827 magnetization
Broyden mixing:
rms(total) = 0.12418E-02 rms(broyden)= 0.12354E-02
rms(prec ) = 0.13713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
7.7927 4.2767 2.4871 2.4871 1.6840 1.6840 1.1719 1.1719 1.0191 1.0191
0.8796 0.8796 0.7270 0.7270 0.7963 0.7963 0.5562 0.5562 0.6507 0.6507
0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.27732536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24898474
PAW double counting = 18929.82047198 -18785.35578833
entropy T*S EENTRO = 0.05037571
eigenvalues EBANDS = -2133.33796143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47493473 eV
energy without entropy = -383.52531044 energy(sigma->0) = -383.49172664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3845381E-03 (-0.1293548E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1473776 magnetization
Broyden mixing:
rms(total) = 0.96583E-03 rms(broyden)= 0.96516E-03
rms(prec ) = 0.10685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
8.0191 4.6848 2.6752 2.6752 1.7262 1.4937 1.4937 1.1357 1.1357 1.1275
1.1275 0.8678 0.8678 0.7256 0.7256 0.8188 0.8188 0.5561 0.5561 0.6472
0.6472 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.34189522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24834550
PAW double counting = 18929.73058892 -18785.26585033
entropy T*S EENTRO = 0.05036069
eigenvalues EBANDS = -2133.27317679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47531927 eV
energy without entropy = -383.52567997 energy(sigma->0) = -383.49210617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2898789E-03 (-0.1213089E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1474084 magnetization
Broyden mixing:
rms(total) = 0.49303E-03 rms(broyden)= 0.49171E-03
rms(prec ) = 0.55584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
8.2850 5.2023 2.9295 2.5647 1.8641 1.5498 1.5498 1.1551 1.1551 1.0214
1.0214 1.0361 1.0361 0.8831 0.8831 0.7251 0.7251 0.5561 0.5561 0.7549
0.6522 0.6522 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.38237672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24811193
PAW double counting = 18929.47191256 -18785.00708565
entropy T*S EENTRO = 0.05037420
eigenvalues EBANDS = -2133.23285344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47560915 eV
energy without entropy = -383.52598335 energy(sigma->0) = -383.49240055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1335017E-03 (-0.4401854E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1473991 magnetization
Broyden mixing:
rms(total) = 0.36632E-03 rms(broyden)= 0.36566E-03
rms(prec ) = 0.41090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
8.3902 5.5186 3.1278 2.5813 2.1415 1.3359 1.3359 1.4751 1.4751 0.7262
0.7262 0.8649 0.8649 1.0789 1.0789 0.5560 0.5560 0.9336 0.9336 0.9309
0.8129 0.6486 0.6486 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.40386991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24791966
PAW double counting = 18929.44501645 -18784.98028521
entropy T*S EENTRO = 0.05036074
eigenvalues EBANDS = -2133.21119234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47574265 eV
energy without entropy = -383.52610339 energy(sigma->0) = -383.49252956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6197496E-04 (-0.2463607E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1473914 magnetization
Broyden mixing:
rms(total) = 0.14791E-03 rms(broyden)= 0.14688E-03
rms(prec ) = 0.17899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
8.4275 5.7582 3.0326 2.5712 2.1592 1.8176 1.5058 1.5058 1.1953 1.1953
1.1281 1.1281 0.7258 0.7258 0.8729 0.8729 0.9869 0.9161 0.9161 0.5560
0.5560 0.7422 0.6488 0.6488 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.41797385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24793716
PAW double counting = 18929.36294662 -18784.89827362
entropy T*S EENTRO = 0.05034683
eigenvalues EBANDS = -2133.19709573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47580463 eV
energy without entropy = -383.52615146 energy(sigma->0) = -383.49258690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4078717E-04 (-0.1982746E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1474000 magnetization
Broyden mixing:
rms(total) = 0.28466E-03 rms(broyden)= 0.28396E-03
rms(prec ) = 0.30932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6484
8.4968 5.8766 3.1662 2.8374 2.4312 1.7101 1.7101 1.2429 1.2429 1.2626
1.1818 1.1818 1.1641 0.8705 0.8705 0.7260 0.7260 0.9559 0.8943 0.8943
0.5560 0.5560 0.7053 0.6494 0.6494 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.42928561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24786725
PAW double counting = 18929.38725470 -18784.92259857
entropy T*S EENTRO = 0.05032943
eigenvalues EBANDS = -2133.18572057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47584541 eV
energy without entropy = -383.52617484 energy(sigma->0) = -383.49262189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3120840E-04 (-0.1216803E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1473990 magnetization
Broyden mixing:
rms(total) = 0.16460E-03 rms(broyden)= 0.16421E-03
rms(prec ) = 0.17929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
8.7436 6.1406 3.7776 2.6026 2.4943 1.7708 1.7708 1.3114 1.3114 1.3500
1.3500 1.3206 0.7258 0.7258 0.8753 0.8753 1.0176 1.0176 0.9200 0.9200
0.5560 0.5560 0.8784 0.7304 0.6499 0.6499 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.44029686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24798846
PAW double counting = 18929.33454555 -18784.86988769
entropy T*S EENTRO = 0.05033913
eigenvalues EBANDS = -2133.17487318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47587662 eV
energy without entropy = -383.52621576 energy(sigma->0) = -383.49265633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1237219E-04 (-0.8926020E-07)
number of electron 184.0000063 magnetization
augmentation part 6.1474067 magnetization
Broyden mixing:
rms(total) = 0.81071E-04 rms(broyden)= 0.80509E-04
rms(prec ) = 0.89876E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
8.7974 6.4317 4.0435 2.6158 2.6158 1.7333 1.7333 1.5247 1.1463 1.1463
1.2187 1.2187 1.1970 0.7258 0.7258 0.8721 0.8721 1.0301 1.0301 0.5560
0.5560 0.9298 0.9298 0.7984 0.7984 0.6496 0.6496 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.44344094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24795686
PAW double counting = 18929.32215749 -18784.85747194
entropy T*S EENTRO = 0.05035207
eigenvalues EBANDS = -2133.17175050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47588899 eV
energy without entropy = -383.52624107 energy(sigma->0) = -383.49267302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5304104E-05 (-0.3729717E-07)
number of electron 184.0000063 magnetization
augmentation part 6.1474067 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.13460237
-Hartree energ DENC = -20759.44471001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24796672
PAW double counting = 18929.35734045 -18784.89265377
entropy T*S EENTRO = 0.05035028
eigenvalues EBANDS = -2133.17049593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47589430 eV
energy without entropy = -383.52624458 energy(sigma->0) = -383.49267773
--------------------------------------------------------------------------------------------------------
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 -57.5802 2 -57.4204 3 -57.9644 4 -57.6533 5 -57.5616
6 -58.0321 7 -93.0621 8 -93.5178 9 -93.0469 10 -92.7827
11 -92.7674 12 -93.1797 13 -93.5845 14 -93.1354 15 -92.8185
16 -92.7877 17 -79.3656 18 -79.7083 19 -80.4293 20 -80.2418
21 -79.5277 22 -79.8203 23 -80.5084 24 -80.3004 25 -71.9720
26 -72.2202 27 -72.2332 28 -71.9353 29 -72.1509 30 -72.3271
31 -41.6981 32 -41.6027 33 -43.4069 34 -41.2164 35 -41.1721
36 -41.2770 37 -41.7616 38 -41.7990 39 -41.7312 40 -44.7489
41 -44.6835 42 -39.7440 43 -39.7277 44 -39.7037 45 -39.7513
46 -39.7188 47 -39.7997 48 -42.9181 49 -42.9308 50 -42.8873
51 -42.9517 52 -41.7780 53 -41.6924 54 -43.5589 55 -41.4000
56 -41.3453 57 -41.4786 58 -41.8288 59 -41.8547 60 -41.8025
61 -44.8300 62 -44.7494 63 -39.9139 64 -39.8475 65 -39.8380
66 -39.8261 67 -39.7315 68 -39.7919 69 -42.9077 70 -42.9147
71 -43.0349 72 -43.0477
E-fermi : -5.1804 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0711 2.00000
2 -25.0030 2.00000
3 -24.5227 2.00000
4 -24.4465 2.00000
5 -24.1709 2.00000
6 -24.0584 2.00000
7 -23.6620 2.00000
8 -23.5272 2.00000
9 -20.5130 2.00000
10 -20.5124 2.00000
11 -20.3310 2.00000
12 -20.3198 2.00000
13 -19.5444 2.00000
14 -19.5307 2.00000
15 -17.3089 2.00000
16 -17.2255 2.00000
17 -16.8230 2.00000
18 -16.6973 2.00000
19 -16.4159 2.00000
20 -16.2725 2.00000
21 -13.7226 2.00000
22 -13.5900 2.00000
23 -13.3787 2.00000
24 -13.2247 2.00000
25 -12.8018 2.00000
26 -12.7578 2.00000
27 -12.5699 2.00000
28 -12.5088 2.00000
29 -12.2686 2.00000
30 -12.1277 2.00000
31 -11.7115 2.00000
32 -11.6160 2.00000
33 -11.4419 2.00000
34 -11.3467 2.00000
35 -11.3074 2.00000
36 -11.2962 2.00000
37 -10.5652 2.00000
38 -10.5147 2.00000
39 -10.2560 2.00000
40 -10.1728 2.00000
41 -10.0214 2.00000
42 -9.9219 2.00000
43 -9.8625 2.00000
44 -9.7824 2.00000
45 -9.6588 2.00000
46 -9.6418 2.00000
47 -9.5511 2.00000
48 -9.5080 2.00000
49 -9.4444 2.00000
50 -9.3853 2.00000
51 -9.2945 2.00000
52 -9.1992 2.00000
53 -9.1571 2.00000
54 -9.0963 2.00000
55 -9.0771 2.00000
56 -8.9343 2.00000
57 -8.8158 2.00000
58 -8.7096 2.00000
59 -8.6377 2.00000
60 -8.6368 2.00000
61 -8.4785 2.00000
62 -8.4410 2.00000
63 -8.2224 2.00000
64 -8.1811 2.00000
65 -8.1109 2.00000
66 -8.0671 2.00000
67 -7.9212 2.00000
68 -7.9197 2.00000
69 -7.8639 2.00000
70 -7.7874 2.00000
71 -7.5300 2.00000
72 -7.4643 2.00000
73 -7.4391 2.00000
74 -7.3485 2.00000
75 -7.1984 2.00000
76 -7.1100 2.00000
77 -7.0649 2.00000
78 -7.0329 2.00000
79 -6.8830 2.00000
80 -6.8476 2.00000
81 -6.7796 2.00000
82 -6.7253 2.00000
83 -6.7116 2.00000
84 -6.5604 2.00000
85 -6.1015 2.00000
86 -6.0514 2.00000
87 -5.9446 2.00000
88 -5.8868 2.00001
89 -5.3914 2.05993
90 -5.3904 2.05919
91 -5.3401 1.97954
92 -5.3153 1.90134
93 -0.8335 -0.00000
94 -0.7626 -0.00000
95 -0.3732 -0.00000
96 -0.3124 -0.00000
97 -0.1969 -0.00000
98 -0.1076 -0.00000
99 -0.0473 -0.00000
100 -0.0154 -0.00000
101 0.1503 0.00000
102 0.2514 0.00000
103 0.2859 0.00000
104 0.3413 0.00000
105 0.3857 0.00000
106 0.4077 0.00000
107 0.5236 0.00000
108 0.5357 0.00000
109 0.5600 0.00000
110 0.6138 0.00000
111 0.6510 0.00000
112 0.6693 0.00000
113 0.6777 0.00000
114 0.7042 0.00000
115 0.7525 0.00000
116 0.7799 0.00000
117 0.8063 0.00000
118 0.8210 0.00000
119 0.8397 0.00000
120 0.8568 0.00000
121 0.9109 0.00000
122 0.9227 0.00000
123 0.9373 0.00000
124 1.0522 0.00000
125 1.0661 0.00000
126 1.0836 0.00000
127 1.0960 0.00000
128 1.1179 0.00000
129 1.1626 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 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 4990.30731 3986.12211 5425.69240 644.30505 -455.90271 1346.87528
Hartree 6968.32514 6119.25644 7671.85512 545.66095 -384.43875 1298.09060
E(xc) -723.84459 -724.14242 -723.93554 0.26626 -0.29972 -0.07338
Local -13949.90058-12094.49525-15065.15408 -1182.41789 818.80542 -2647.04925
n-local -65.30899 -62.84758 -64.64444 -0.03751 -0.18144 -1.27838
augment 10.94328 10.19531 10.07507 -0.35571 1.45609 -0.05241
Kinetic 2746.26795 2742.14558 2722.14746 -6.99848 20.60432 3.95876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4477367 -11.0030524 -11.2012636 0.4226770 0.0432060 0.4712322
in kB -1.8599030 -1.9587601 -1.9940456 0.0752448 0.0076915 0.0838886
external PRESSURE = -1.9375696 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.978E+02 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 0.192E-03 -.231E-04 0.838E-05
0.567E+02 0.183E+03 0.275E+02 -.564E+02 -.180E+03 -.273E+02 -.313E+00 -.303E+01 -.277E+00 0.220E-03 0.111E-03 0.309E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.249E+00 0.152E-03 0.648E-04 0.211E-04
-.130E+03 -.302E+02 -.105E+03 0.128E+03 0.305E+02 0.102E+03 0.265E+01 -.221E+00 0.258E+01 -.201E-03 0.591E-04 -.923E-04
0.720E+02 -.607E+02 -.957E+02 -.692E+02 0.601E+02 0.945E+02 -.284E+01 0.593E+00 0.118E+01 -.577E-03 0.123E-03 -.387E-03
0.531E+02 -.150E+03 -.631E+02 -.509E+02 0.149E+03 0.618E+02 -.220E+01 0.166E+01 0.124E+01 -.144E-03 -.240E-03 0.264E-04
0.832E+02 0.548E+02 -.118E+01 -.853E+02 -.567E+02 -.381E+00 0.219E+01 0.181E+01 0.157E+01 0.179E-03 -.115E-04 -.350E-04
0.116E+03 0.230E+02 -.215E+02 -.116E+03 -.259E+02 0.232E+02 0.157E+00 0.287E+01 -.165E+01 0.171E-03 -.210E-04 0.106E-04
-.235E+02 -.159E+03 0.262E+02 0.251E+02 0.162E+03 -.274E+02 -.162E+01 -.243E+01 0.124E+01 0.796E-03 0.450E-04 -.216E-04
-.476E+02 0.967E+02 0.765E+02 0.492E+02 -.975E+02 -.774E+02 -.159E+01 0.811E+00 0.835E+00 0.283E-03 0.123E-02 0.977E-04
0.166E+02 0.163E+03 -.765E+02 -.168E+02 -.165E+03 0.778E+02 0.202E+00 0.216E+01 -.132E+01 0.267E-03 0.238E-03 -.361E-03
-.364E+02 -.505E+02 -.466E+02 0.346E+02 0.533E+02 0.472E+02 0.175E+01 -.281E+01 -.634E+00 -.361E-03 0.308E-03 -.166E-03
-.411E+02 -.893E+02 -.560E+02 0.391E+02 0.889E+02 0.586E+02 0.201E+01 0.406E+00 -.264E+01 -.183E-03 -.142E-03 -.422E-04
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.198E+01 0.224E+01 0.150E+01 0.338E-03 0.535E-03 -.283E-03
0.530E+02 0.101E+03 0.885E+02 -.549E+02 -.101E+03 -.901E+02 0.184E+01 0.336E+00 0.158E+01 -.855E-03 0.431E-03 -.229E-03
0.747E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.137E+01 0.186E+00 -.205E+01 -.649E-03 0.140E-03 -.489E-04
-.864E+02 -.640E+02 0.261E+03 0.122E+03 0.610E+02 -.272E+03 -.359E+02 0.296E+01 0.105E+02 0.320E-03 -.673E-04 0.174E-03
0.751E+02 -.562E+02 -.103E+03 -.820E+02 0.533E+02 0.121E+03 0.694E+01 0.284E+01 -.176E+02 0.691E-03 -.147E-05 -.825E-04
0.640E+02 -.111E+03 0.243E+03 -.303E+02 0.103E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 0.289E-03 -.135E-03 0.541E-04
0.233E+03 -.228E+03 -.521E+02 -.217E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.846E+01 0.217E-03 -.906E-04 0.115E-03
-.319E+02 0.211E+02 0.293E+03 0.162E+02 -.497E+02 -.311E+03 0.157E+02 0.286E+02 0.184E+02 -.551E-03 0.174E-03 -.119E-04
-.207E+03 0.462E+02 -.833E+02 0.213E+03 -.445E+02 0.979E+02 -.534E+01 -.166E+01 -.147E+02 -.130E-03 0.846E-03 -.380E-03
-.861E+02 -.119E+03 0.250E+03 0.756E+02 0.858E+02 -.256E+03 0.105E+02 0.329E+02 0.559E+01 -.254E-03 -.259E-03 -.101E-04
-.309E+03 -.172E+03 -.278E+02 0.335E+03 0.158E+03 0.439E+01 -.263E+02 0.139E+02 0.234E+02 -.264E-03 -.275E-03 -.535E-05
-.566E+01 0.500E+02 -.690E+01 0.549E+01 -.516E+02 0.737E+01 0.163E+00 0.158E+01 -.494E+00 0.938E-03 0.606E-03 -.263E-03
0.970E+02 0.413E+02 -.203E+03 -.958E+02 -.565E+02 0.206E+03 -.112E+01 0.152E+02 -.316E+01 0.238E-03 0.245E-03 -.366E-03
0.131E+02 -.122E+03 0.712E+02 -.273E+02 0.123E+03 -.765E+02 0.142E+02 -.724E+00 0.521E+01 -.129E-02 0.238E-03 -.435E-03
-.394E+02 0.129E+03 -.641E-01 0.383E+02 -.130E+03 0.533E+00 0.112E+01 0.644E+00 -.437E+00 -.410E-03 0.650E-03 -.288E-03
-.678E+02 0.790E+02 -.211E+03 0.545E+02 -.843E+02 0.217E+03 0.133E+02 0.532E+01 -.604E+01 0.425E-04 0.291E-03 0.355E-04
-.728E+02 0.183E+03 0.100E+03 0.589E+02 -.184E+03 -.106E+03 0.139E+02 0.115E+01 0.591E+01 0.108E-03 0.608E-04 0.229E-04
0.439E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 0.367E-04 0.910E-05 0.933E-05
0.899E+01 -.738E+02 -.427E+02 -.786E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.396E-04 -.195E-04 0.968E-05
0.451E+02 -.468E+02 0.773E+02 -.512E+02 0.502E+02 -.812E+02 0.612E+01 -.339E+01 0.393E+01 0.480E-04 -.161E-04 0.143E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.566E-04 0.258E-04 -.600E-05
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 0.419E-04 0.304E-04 0.221E-04
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.551E-04 0.160E-04 0.680E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.245E-04 0.107E-04 -.650E-05
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.228E+01 0.179E+01 -.450E+01 0.246E-04 0.146E-04 0.214E-04
0.286E+01 0.677E+02 0.277E+02 0.387E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.387E-04 0.134E-04 -.270E-05
0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.988E+02 0.457E+01 -.401E+01 0.565E+01 0.511E-04 -.277E-04 0.878E-05
0.113E+03 0.355E+00 -.449E+02 -.120E+03 -.223E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 0.333E-05 -.105E-04 0.352E-04
-.121E+02 -.344E+02 0.487E+02 0.131E+02 0.353E+02 -.516E+02 -.103E+01 -.866E+00 0.286E+01 0.158E-03 -.323E-04 0.124E-03
0.830E+01 -.627E+02 -.272E+02 -.836E+01 0.651E+02 0.291E+02 0.556E-01 -.244E+01 -.189E+01 0.145E-03 -.789E-04 -.531E-04
-.124E+02 0.410E+02 -.863E+01 0.139E+02 -.431E+02 0.102E+02 -.149E+01 0.211E+01 -.160E+01 -.161E-03 0.258E-03 -.115E-03
-.637E+01 0.230E+02 0.567E+02 0.649E+01 -.238E+02 -.597E+02 -.135E+00 0.734E+00 0.298E+01 -.969E-05 0.205E-03 0.219E-03
0.262E+02 0.600E+02 -.162E+01 -.281E+02 -.620E+02 0.368E+00 0.194E+01 0.205E+01 0.125E+01 0.681E-04 0.628E-04 -.398E-04
-.165E+02 0.440E+02 -.318E+02 0.189E+02 -.454E+02 0.330E+02 -.247E+01 0.146E+01 -.123E+01 -.326E-05 0.103E-03 -.124E-03
0.862E+02 -.192E+02 -.261E+02 -.929E+02 0.214E+02 0.250E+02 0.675E+01 -.224E+01 0.113E+01 0.116E-04 0.373E-04 -.437E-04
-.184E+02 -.433E+02 -.787E+02 0.218E+02 0.475E+02 0.834E+02 -.338E+01 -.421E+01 -.472E+01 0.482E-04 0.571E-04 -.480E-04
-.415E+02 -.376E+02 0.689E+02 0.464E+02 0.396E+02 -.737E+02 -.495E+01 -.206E+01 0.479E+01 -.570E-03 -.184E-03 0.420E-03
0.171E+01 -.543E+02 -.595E+02 -.643E+00 0.575E+02 0.658E+02 -.111E+01 -.317E+01 -.636E+01 -.207E-03 -.297E-03 -.618E-03
-.207E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.576E+00 -.880E-01 -.523E+01 -.472E-04 0.270E-04 -.157E-04
-.941E+02 0.160E+02 -.776E+01 0.990E+02 -.178E+02 0.692E+01 -.490E+01 0.182E+01 0.847E+00 -.442E-04 0.217E-04 -.202E-04
-.371E+02 -.626E+02 0.751E+02 0.401E+02 0.694E+02 -.780E+02 -.303E+01 -.684E+01 0.292E+01 -.671E-04 0.291E-05 0.168E-06
0.137E+02 -.474E+01 -.821E+02 -.137E+02 0.378E+01 0.875E+02 0.644E-01 0.981E+00 -.531E+01 -.107E-03 0.699E-04 -.694E-04
0.388E+02 0.252E+02 0.393E+01 -.420E+02 -.289E+02 -.626E+01 0.317E+01 0.374E+01 0.237E+01 -.247E-03 0.791E-04 -.164E-03
0.397E+02 -.661E+02 -.105E+02 -.418E+02 0.708E+02 0.964E+01 0.216E+01 -.477E+01 0.833E+00 -.123E-03 -.550E-04 -.779E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.871E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.310E-04 -.604E-04 0.869E-05
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.362E+02 0.789E+02 -.230E+00 -.557E+00 -.532E+01 -.339E-04 -.424E-04 0.256E-04
0.618E+02 -.152E+02 -.419E+00 -.666E+02 0.128E+02 -.683E+00 0.474E+01 0.232E+01 0.110E+01 -.451E-04 -.637E-04 -.255E-05
-.354E+02 -.891E+02 0.868E+02 0.375E+02 0.954E+02 -.919E+02 -.202E+01 -.628E+01 0.504E+01 -.397E-04 -.595E-04 -.499E-05
-.375E+02 -.903E+02 -.712E+02 0.378E+02 0.964E+02 0.770E+02 -.343E+00 -.605E+01 -.571E+01 -.290E-04 -.259E-04 0.284E-04
-.469E+02 0.151E+02 0.514E+02 0.476E+02 -.153E+02 -.543E+02 -.721E+00 0.155E+00 0.298E+01 0.540E-04 0.118E-03 -.615E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 0.113E-03 0.611E-04 -.367E-04
0.369E+02 0.444E+02 0.110E-01 -.396E+02 -.457E+02 0.972E+00 0.263E+01 0.134E+01 -.982E+00 -.233E-03 0.311E-04 -.216E-04
0.650E+01 0.173E+01 0.527E+02 -.704E+01 0.616E-01 -.552E+02 0.541E+00 -.179E+01 0.249E+01 -.165E-03 0.158E-03 -.759E-04
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.427E+01 0.286E+02 0.232E+01 -.201E+01 -.196E+00 -.205E-03 0.132E-03 -.530E-04
0.181E+02 0.575E+02 -.251E+02 -.192E+02 -.603E+02 0.255E+02 0.110E+01 0.286E+01 -.387E+00 -.130E-03 -.599E-04 0.449E-05
-.287E+02 -.578E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.166E+01 0.250E-04 0.271E-03 0.674E-04
-.761E+02 0.573E+02 -.450E+02 0.818E+02 -.614E+02 0.465E+02 -.567E+01 0.413E+01 -.148E+01 0.184E-03 -.919E-04 0.609E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 0.258E-03 0.852E-04 -.228E-03
-.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.539E+01 -.431E+01 0.935E-04 -.261E-03 0.190E-03
-----------------------------------------------------------------------------------------------
0.385E+02 -.583E+02 -.316E+02 0.220E-12 0.497E-12 -.213E-13 -.385E+02 0.582E+02 0.316E+02 -.134E-02 0.564E-02 -.353E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31079 10.55520 4.77417 -0.006817 0.000884 -0.011841
7.86837 7.95051 4.04318 0.002426 -0.006057 0.002748
3.96287 9.13059 3.29416 0.001323 0.002322 -0.002948
19.50268 12.76441 7.41481 0.022272 0.003596 0.008418
16.61717 11.61029 7.45310 0.012451 0.025968 -0.009427
17.99770 15.50459 7.41242 0.001567 -0.008812 -0.001706
7.92724 9.81397 4.14665 -0.002666 -0.001342 0.003636
4.90972 10.72442 3.55972 0.002699 0.001798 0.004200
10.66966 10.80062 5.28898 0.010879 0.002086 0.003860
13.33768 9.50631 5.29106 -0.009722 0.005603 -0.037192
11.10133 8.45596 7.15633 0.004298 0.007262 -0.001784
18.32123 11.48738 6.70268 -0.010351 0.017261 -0.004159
19.42607 14.49627 6.74129 0.007466 -0.006395 -0.008327
19.22206 8.43223 6.64423 0.000547 0.002450 -0.006860
17.27406 6.40563 5.58636 -0.001970 -0.009217 -0.012010
17.12053 7.32183 8.51311 -0.008030 -0.005064 -0.033427
8.30359 10.47166 2.67727 -0.006988 -0.006629 -0.011513
9.12539 10.22219 5.21084 -0.003698 0.005481 -0.001243
5.64363 11.24194 2.14526 -0.011343 0.009353 -0.011951
3.84936 11.94574 3.96635 -0.015609 -0.003185 0.009601
18.23342 11.65300 5.05707 -0.012160 -0.001517 0.033208
18.90824 9.99106 7.06164 0.025352 -0.010864 0.007274
19.30096 14.27791 5.08418 0.006324 0.001922 0.009122
20.85323 15.32457 6.97684 0.003529 -0.002317 -0.020162
11.70992 9.54005 5.91400 -0.001387 0.008675 -0.018071
10.22705 9.21257 8.43682 0.013070 -0.004530 0.003592
13.97695 11.11032 5.36776 -0.037392 -0.025274 -0.023782
17.86056 7.38973 6.91388 -0.004813 0.010225 0.031468
18.17655 7.69722 9.81572 0.024142 0.021149 0.026918
18.32408 5.15070 5.02565 -0.014276 0.000636 0.016428
5.96160 9.98313 5.65100 0.001887 0.002085 0.002145
6.54630 11.57210 5.13609 0.001834 -0.002739 -0.002966
7.53942 10.87962 2.21790 0.005123 -0.008097 0.003380
7.71323 7.49000 5.03041 -0.003650 -0.001770 -0.000798
8.82004 7.56987 3.64163 -0.006064 -0.002929 0.002261
7.06517 7.61006 3.37198 -0.000555 -0.003476 0.000923
3.16762 9.25546 2.54322 -0.000765 0.000507 -0.000298
3.49631 8.77666 4.22693 -0.002604 0.000756 0.002619
4.63418 8.33376 2.93990 -0.003360 -0.003336 0.000454
5.08806 11.70435 1.49758 0.005195 -0.005034 0.010480
2.99716 11.69785 4.35610 0.013092 -0.003034 -0.003792
11.16346 11.19986 3.94141 -0.007202 0.000288 0.004684
10.63747 11.97751 6.20589 -0.003968 -0.008739 -0.003569
14.06723 8.46644 6.08581 -0.001628 0.018870 -0.015261
13.40678 9.15314 3.84059 -0.020880 -0.024048 0.012435
10.15853 7.47356 6.55046 -0.010005 -0.012160 0.001329
12.28735 7.77182 7.74293 -0.002750 -0.000658 0.002281
9.27900 9.54213 8.27104 -0.010717 0.001750 -0.000495
10.70733 9.82159 9.09599 -0.010358 -0.003153 -0.005073
14.68866 11.39536 4.69693 -0.008534 -0.004357 -0.002752
14.14453 11.54974 6.27037 -0.042996 0.022217 -0.038427
19.37376 12.79214 8.51064 0.019225 0.007594 -0.003597
20.52436 12.38984 7.22831 0.029035 0.017588 0.005883
18.60985 12.49542 4.72497 -0.007878 -0.001305 0.004607
16.61489 11.41651 8.53489 0.034740 0.013636 0.036724
15.97443 10.85776 6.97420 0.000280 -0.014719 0.040414
16.17321 12.60415 7.27665 0.018492 -0.044920 0.019613
17.97520 16.51289 6.97176 -0.000101 0.010762 -0.004536
18.05958 15.61494 8.50661 0.004324 0.001781 -0.002574
17.03514 15.02192 7.18550 -0.000137 0.001350 -0.001887
19.53762 15.02710 4.51498 0.002825 0.003039 -0.007197
20.86422 16.02363 7.64708 0.001199 0.024468 0.020407
19.56702 8.33227 5.19264 0.004579 -0.000634 0.001540
20.39748 8.02515 7.46590 0.005972 -0.006664 0.006291
16.02094 5.76531 6.07872 0.000748 0.002712 0.001028
17.02851 7.26173 4.39245 -0.000202 0.006143 -0.004711
16.00333 8.30866 8.60733 0.005375 -0.010692 0.001475
16.60600 5.93225 8.68699 0.004975 -0.001088 -0.000768
18.37406 8.66956 10.03918 -0.006752 -0.009610 -0.004658
18.98788 7.11656 10.01348 -0.001682 -0.002525 -0.000626
19.06212 5.37160 4.36164 0.007664 0.001153 -0.011008
18.60923 4.39379 5.64350 -0.004898 0.003516 -0.010049
-----------------------------------------------------------------------------------
total drift: -0.000042 -0.010610 -0.007765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4758942986 eV
energy without entropy= -383.5262445799 energy(sigma->0) = -383.49267773
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.900
11 0.679 0.981 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.965 2.233 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 731.544
User time (sec): 658.124
System time (sec): 73.420
Elapsed time (sec): 734.084
Maximum memory used (kb): 1304548.
Average memory used (kb): N/A
Minor page faults: 395881
Major page faults: 0
Voluntary context switches: 12676