./iterations/neb0_image05_iter14_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 01:10:19
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.530 0.544 0.461- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212876380 0.527289450 0.322446350
0.264843680 0.397122280 0.273603120
0.134648630 0.456048000 0.223720990
0.647374520 0.638574330 0.490177260
0.551272890 0.581072670 0.492334150
0.597385360 0.775651190 0.490097350
0.266808000 0.490305880 0.280662740
0.166191090 0.535756610 0.241456960
0.358271180 0.539485630 0.356716100
0.447153880 0.474835370 0.357043190
0.372608690 0.422412700 0.481206950
0.608006980 0.574791660 0.442542050
0.644968440 0.725205940 0.445368490
0.638113690 0.422083250 0.438681290
0.573303480 0.320583560 0.368326730
0.568030330 0.366584690 0.562999840
0.279413960 0.523390120 0.182857730
0.306782210 0.510590260 0.351598340
0.190663760 0.561620150 0.147190540
0.130843170 0.596860610 0.268385260
0.605402080 0.583027870 0.332783960
0.627529890 0.499967350 0.466588900
0.640623310 0.714425850 0.334883020
0.692586230 0.766550750 0.461019280
0.392958420 0.476566070 0.398375160
0.343501110 0.460192240 0.566548190
0.468600480 0.554822220 0.362386920
0.592835130 0.369925670 0.456946390
0.603361290 0.385342270 0.650157400
0.608245900 0.257964130 0.330951760
0.201274190 0.498666670 0.380918070
0.220727280 0.578114520 0.346620070
0.253891830 0.543501760 0.152086940
0.259694430 0.374130200 0.339439660
0.296565080 0.378081230 0.246857350
0.238070120 0.380010260 0.228919440
0.108133020 0.462250850 0.173662780
0.119111660 0.438306720 0.285907490
0.157055600 0.416248660 0.200093510
0.172181180 0.584706850 0.103959250
0.102459500 0.584539000 0.294467970
0.374651390 0.559469510 0.266856770
0.357140370 0.598323870 0.417734410
0.471476540 0.422793010 0.409983580
0.449572440 0.457575960 0.260559900
0.341163710 0.373232410 0.440847930
0.412107910 0.388136290 0.520382960
0.311895000 0.476679360 0.555582640
0.359509090 0.490586460 0.610517090
0.492186850 0.569600420 0.317725510
0.474472410 0.576952910 0.422283800
0.643190410 0.640070400 0.563251660
0.681415360 0.619795260 0.477761580
0.617838830 0.625315400 0.310865800
0.551073350 0.571019640 0.564270640
0.529734840 0.543671400 0.460505820
0.536469750 0.630719040 0.480726810
0.596618770 0.826073960 0.460686920
0.599431840 0.781166650 0.563040420
0.565313070 0.751497760 0.474896910
0.648683290 0.751812210 0.296934060
0.692927030 0.801588840 0.505644070
0.649680110 0.417045790 0.341946660
0.677322580 0.401741980 0.493509730
0.531487140 0.288702810 0.401179950
0.565082720 0.363540430 0.288764970
0.530939400 0.415984830 0.569651580
0.550941190 0.297135090 0.575067600
0.609919300 0.433961160 0.665245820
0.630391900 0.356224260 0.663426400
0.632873480 0.269056930 0.286765920
0.617799770 0.220223450 0.372201270
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)
0.21287638 0.52728945 0.32244635
0.26484368 0.39712228 0.27360312
0.13464863 0.45604800 0.22372099
0.64737452 0.63857433 0.49017726
0.55127289 0.58107267 0.49233415
0.59738536 0.77565119 0.49009735
0.26680800 0.49030588 0.28066274
0.16619109 0.53575661 0.24145696
0.35827118 0.53948563 0.35671610
0.44715388 0.47483537 0.35704319
0.37260869 0.42241270 0.48120695
0.60800698 0.57479166 0.44254205
0.64496844 0.72520594 0.44536849
0.63811369 0.42208325 0.43868129
0.57330348 0.32058356 0.36832673
0.56803033 0.36658469 0.56299984
0.27941396 0.52339012 0.18285773
0.30678221 0.51059026 0.35159834
0.19066376 0.56162015 0.14719054
0.13084317 0.59686061 0.26838526
0.60540208 0.58302787 0.33278396
0.62752989 0.49996735 0.46658890
0.64062331 0.71442585 0.33488302
0.69258623 0.76655075 0.46101928
0.39295842 0.47656607 0.39837516
0.34350111 0.46019224 0.56654819
0.46860048 0.55482222 0.36238692
0.59283513 0.36992567 0.45694639
0.60336129 0.38534227 0.65015740
0.60824590 0.25796413 0.33095176
0.20127419 0.49866667 0.38091807
0.22072728 0.57811452 0.34662007
0.25389183 0.54350176 0.15208694
0.25969443 0.37413020 0.33943966
0.29656508 0.37808123 0.24685735
0.23807012 0.38001026 0.22891944
0.10813302 0.46225085 0.17366278
0.11911166 0.43830672 0.28590749
0.15705560 0.41624866 0.20009351
0.17218118 0.58470685 0.10395925
0.10245950 0.58453900 0.29446797
0.37465139 0.55946951 0.26685677
0.35714037 0.59832387 0.41773441
0.47147654 0.42279301 0.40998358
0.44957244 0.45757596 0.26055990
0.34116371 0.37323241 0.44084793
0.41210791 0.38813629 0.52038296
0.31189500 0.47667936 0.55558264
0.35950909 0.49058646 0.61051709
0.49218685 0.56960042 0.31772551
0.47447241 0.57695291 0.42228380
0.64319041 0.64007040 0.56325166
0.68141536 0.61979526 0.47776158
0.61783883 0.62531540 0.31086580
0.55107335 0.57101964 0.56427064
0.52973484 0.54367140 0.46050582
0.53646975 0.63071904 0.48072681
0.59661877 0.82607396 0.46068692
0.59943184 0.78116665 0.56304042
0.56531307 0.75149776 0.47489691
0.64868329 0.75181221 0.29693406
0.69292703 0.80158884 0.50564407
0.64968011 0.41704579 0.34194666
0.67732258 0.40174198 0.49350973
0.53148714 0.28870281 0.40117995
0.56508272 0.36354043 0.28876497
0.53093940 0.41598483 0.56965158
0.55094119 0.29713509 0.57506760
0.60991930 0.43396116 0.66524582
0.63039190 0.35622426 0.66342640
0.63287348 0.26905693 0.28676592
0.61779977 0.22022345 0.37220127
position of ions in cartesian coordinates (Angst):
6.38629140 10.54578900 4.83669525
7.94531040 7.94244560 4.10404680
4.03945890 9.12096000 3.35581485
19.42123560 12.77148660 7.35265890
16.53818670 11.62145340 7.38501225
17.92156080 15.51302380 7.35146025
8.00424000 9.80611760 4.20994110
4.98573270 10.71513220 3.62185440
10.74813540 10.78971260 5.35074150
13.41461640 9.49670740 5.35564785
11.17826070 8.44825400 7.21810425
18.24020940 11.49583320 6.63813075
19.34905320 14.50411880 6.68052735
19.14341070 8.44166500 6.58021935
17.19910440 6.41167120 5.52490095
17.04090990 7.33169380 8.44499760
8.38241880 10.46780240 2.74286595
9.20346630 10.21180520 5.27397510
5.71991280 11.23240300 2.20785810
3.92529510 11.93721220 4.02577890
18.16206240 11.66055740 4.99175940
18.82589670 9.99934700 6.99883350
19.21869930 14.28851700 5.02324530
20.77758690 15.33101500 6.91528920
11.78875260 9.53132140 5.97562740
10.30503330 9.20384480 8.49822285
14.05801440 11.09644440 5.43580380
17.78505390 7.39851340 6.85419585
18.10083870 7.70684540 9.75236100
18.24737700 5.15928260 4.96427640
6.03822570 9.97333340 5.71377105
6.62181840 11.56229040 5.19930105
7.61675490 10.87003520 2.28130410
7.79083290 7.48260400 5.09159490
8.89695240 7.56162460 3.70286025
7.14210360 7.60020520 3.43379160
3.24399060 9.24501700 2.60494170
3.57334980 8.76613440 4.28861235
4.71166800 8.32497320 3.00140265
5.16543540 11.69413700 1.55938875
3.07378500 11.69078000 4.41701955
11.23954170 11.18939020 4.00285155
10.71421110 11.96647740 6.26601615
14.14429620 8.45586020 6.14975370
13.48717320 9.15151920 3.90839850
10.23491130 7.46464820 6.61271895
12.36323730 7.76272580 7.80574440
9.35685000 9.53358720 8.33373960
10.78527270 9.81172920 9.15775635
14.76560550 11.39200840 4.76588265
14.23417230 11.53905820 6.33425700
19.29571230 12.80140800 8.44877490
20.44246080 12.39590520 7.16642370
18.53516490 12.50630800 4.66298700
16.53220050 11.42039280 8.46405960
15.89204520 10.87342800 6.90758730
16.09409250 12.61438080 7.21090215
17.89856310 16.52147920 6.91030380
17.98295520 15.62333300 8.44560630
16.95939210 15.02995520 7.12345365
19.46049870 15.03624420 4.45401090
20.78781090 16.03177680 7.58466105
19.49040330 8.34091580 5.12919990
20.31967740 8.03483960 7.40264595
15.94461420 5.77405620 6.01769925
16.95248160 7.27080860 4.33147455
15.92818200 8.31969660 8.54477370
16.52823570 5.94270180 8.62601400
18.29757900 8.67922320 9.97868730
18.91175700 7.12448520 9.95139600
18.98620440 5.38113860 4.30148880
18.53399310 4.40446900 5.58301905
--------------------------------------------------------------------------------------------------------
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 2386
Maximum index for augmentation-charges 1418 (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) : 0.1450532E+04 (-0.4421170E+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 = 14627.29515717
-Hartree energ DENC = -20144.15399048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09949235
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01170835
eigenvalues EBANDS = -1102.57003070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.53228887 eV
energy without entropy = 1450.52058052 energy(sigma->0) = 1450.52838609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217834E+04 (-0.1143000E+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 = 14627.29515717
-Hartree energ DENC = -20144.15399048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09949235
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06033102
eigenvalues EBANDS = -2320.45262181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.69832043 eV
energy without entropy = 232.63798941 energy(sigma->0) = 232.67821009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5975306E+03 (-0.5942464E+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 = 14627.29515717
-Hartree energ DENC = -20144.15399048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09949235
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02201509
eigenvalues EBANDS = -2917.94486718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.83224087 eV
energy without entropy = -364.85425596 energy(sigma->0) = -364.83957923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6846483E+02 (-0.6822175E+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 = 14627.29515717
-Hartree energ DENC = -20144.15399048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09949235
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03935656
eigenvalues EBANDS = -2986.42704076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29707298 eV
energy without entropy = -433.33642954 energy(sigma->0) = -433.31019183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498030E+01 (-0.1495521E+01)
number of electron 184.0000108 magnetization
augmentation part 8.2882723 magnetization
Broyden mixing:
rms(total) = 0.42643E+01 rms(broyden)= 0.42618E+01
rms(prec ) = 0.44241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20144.15399048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09949235
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03967468
eigenvalues EBANDS = -2987.92538865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79510275 eV
energy without entropy = -434.83477743 energy(sigma->0) = -434.80832765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585837E+02 (-0.1480577E+02)
number of electron 184.0000091 magnetization
augmentation part 6.3915547 magnetization
Broyden mixing:
rms(total) = 0.20815E+01 rms(broyden)= 0.20808E+01
rms(prec ) = 0.21198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20572.56025672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37017485
PAW double counting = 10129.47217390 -9983.98427542
entropy T*S EENTRO = 0.05197192
eigenvalues EBANDS = -2533.82338292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93673162 eV
energy without entropy = -388.98870354 energy(sigma->0) = -388.95405560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3435103E+01 (-0.1340966E+01)
number of electron 184.0000090 magnetization
augmentation part 6.1010563 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2867 1.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20715.28688355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54026559
PAW double counting = 15031.56500214 -14886.79812248
entropy T*S EENTRO = 0.03563954
eigenvalues EBANDS = -2395.09439309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50162909 eV
energy without entropy = -385.53726862 energy(sigma->0) = -385.51350893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1458193E+01 (-0.2277392E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1960558 magnetization
Broyden mixing:
rms(total) = 0.43379E+00 rms(broyden)= 0.43372E+00
rms(prec ) = 0.45286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2616 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20788.90120792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51766676
PAW double counting = 17255.83533664 -17111.28173463
entropy T*S EENTRO = 0.04405591
eigenvalues EBANDS = -2323.79441601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04343649 eV
energy without entropy = -384.08749239 energy(sigma->0) = -384.05812179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5502315E+00 (-0.1118430E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1690807 magnetization
Broyden mixing:
rms(total) = 0.14059E+00 rms(broyden)= 0.14041E+00
rms(prec ) = 0.16068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
2.2695 1.1413 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20871.20391000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65449248
PAW double counting = 18937.33698755 -18793.08930347
entropy T*S EENTRO = 0.04362054
eigenvalues EBANDS = -2244.77195486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49320499 eV
energy without entropy = -383.53682553 energy(sigma->0) = -383.50774517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5005867E-01 (-0.7228008E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1623973 magnetization
Broyden mixing:
rms(total) = 0.12209E+00 rms(broyden)= 0.12180E+00
rms(prec ) = 0.13944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.3186 1.0596 1.0596 0.7286 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20888.77668610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09074594
PAW double counting = 18993.85524877 -18849.57608489
entropy T*S EENTRO = 0.04853802
eigenvalues EBANDS = -2227.62177083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44314632 eV
energy without entropy = -383.49168434 energy(sigma->0) = -383.45932566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4281620E-01 (-0.2346406E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1580761 magnetization
Broyden mixing:
rms(total) = 0.83037E-01 rms(broyden)= 0.82788E-01
rms(prec ) = 0.99659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.2812 1.2850 0.9398 0.9398 0.5884 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20897.20343583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31471874
PAW double counting = 19041.46754448 -18897.17519476
entropy T*S EENTRO = 0.04882327
eigenvalues EBANDS = -2219.38964880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40033013 eV
energy without entropy = -383.44915340 energy(sigma->0) = -383.41660455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1553126E-01 (-0.4422786E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1585092 magnetization
Broyden mixing:
rms(total) = 0.64639E-01 rms(broyden)= 0.64520E-01
rms(prec ) = 0.79407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
2.1813 1.6742 1.0551 1.0551 0.6527 0.6527 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20907.22961739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47371345
PAW double counting = 19033.01711207 -18888.68849010
entropy T*S EENTRO = 0.05127522
eigenvalues EBANDS = -2209.54565489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38479887 eV
energy without entropy = -383.43607409 energy(sigma->0) = -383.40189061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1293790E-01 (-0.3103735E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1538342 magnetization
Broyden mixing:
rms(total) = 0.75423E-01 rms(broyden)= 0.75225E-01
rms(prec ) = 0.88792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.2891 2.2891 1.1212 1.1212 0.8635 0.6122 0.4730 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20919.66718609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68551358
PAW double counting = 19019.30560565 -18874.94005868
entropy T*S EENTRO = 0.05333321
eigenvalues EBANDS = -2197.34593140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37186097 eV
energy without entropy = -383.42519417 energy(sigma->0) = -383.38963870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9134348E-02 (-0.2099996E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1529849 magnetization
Broyden mixing:
rms(total) = 0.74071E-01 rms(broyden)= 0.73799E-01
rms(prec ) = 0.84856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.4001 2.4001 1.1338 1.1338 0.9094 0.6273 0.6273 0.4054 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20938.33915615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97299651
PAW double counting = 19001.57687862 -18857.16212300
entropy T*S EENTRO = 0.05168021
eigenvalues EBANDS = -2178.99986558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36272662 eV
energy without entropy = -383.41440683 energy(sigma->0) = -383.37995336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1063681E-02 (-0.1457247E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1553443 magnetization
Broyden mixing:
rms(total) = 0.92274E-01 rms(broyden)= 0.91998E-01
rms(prec ) = 0.10219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.5059 2.5059 1.1038 1.1038 0.7623 0.7623 0.6346 0.6346 0.3633 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20944.31356313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05165179
PAW double counting = 18997.96879935 -18853.54334543
entropy T*S EENTRO = 0.05617905
eigenvalues EBANDS = -2173.12037470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36379030 eV
energy without entropy = -383.41996935 energy(sigma->0) = -383.38251665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9827578E-02 (-0.1504573E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1529256 magnetization
Broyden mixing:
rms(total) = 0.33832E-01 rms(broyden)= 0.33710E-01
rms(prec ) = 0.40482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.8946 2.6752 1.0882 1.0882 1.0078 0.7893 0.7893 0.4528 0.4528 0.4165
0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20950.49848234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13589119
PAW double counting = 18986.35832849 -18841.92578820
entropy T*S EENTRO = 0.05171244
eigenvalues EBANDS = -2167.01248707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35396272 eV
energy without entropy = -383.40567516 energy(sigma->0) = -383.37120020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3824752E-02 (-0.7608759E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1501932 magnetization
Broyden mixing:
rms(total) = 0.25612E-01 rms(broyden)= 0.25522E-01
rms(prec ) = 0.30637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
3.2965 2.5008 1.1302 1.1302 1.1062 0.8962 0.8962 0.5765 0.5765 0.4916
0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20960.63789406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26634112
PAW double counting = 18969.46896220 -18825.02219683
entropy T*S EENTRO = 0.04950920
eigenvalues EBANDS = -2157.01937188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35778748 eV
energy without entropy = -383.40729667 energy(sigma->0) = -383.37429054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6180695E-02 (-0.7896809E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1495703 magnetization
Broyden mixing:
rms(total) = 0.11882E-01 rms(broyden)= 0.11784E-01
rms(prec ) = 0.16517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
3.5900 2.4918 1.2803 1.2803 0.9690 0.9690 0.9576 0.9576 0.5765 0.5765
0.4552 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20966.62501576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32472226
PAW double counting = 18963.85541813 -18819.40580788
entropy T*S EENTRO = 0.05051766
eigenvalues EBANDS = -2151.10066534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36396817 eV
energy without entropy = -383.41448583 energy(sigma->0) = -383.38080739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1034817E-01 (-0.3033714E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1493916 magnetization
Broyden mixing:
rms(total) = 0.15289E-01 rms(broyden)= 0.15263E-01
rms(prec ) = 0.18169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
4.3582 2.4386 2.1367 1.2040 1.0483 1.0049 1.0049 0.8490 0.8490 0.5899
0.5899 0.4729 0.3892 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20972.80392307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35445493
PAW double counting = 18953.59898849 -18809.14608865
entropy T*S EENTRO = 0.04986046
eigenvalues EBANDS = -2144.96447127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37431634 eV
energy without entropy = -383.42417680 energy(sigma->0) = -383.39093650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9821876E-02 (-0.3326843E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1487800 magnetization
Broyden mixing:
rms(total) = 0.19676E-01 rms(broyden)= 0.19633E-01
rms(prec ) = 0.21725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
4.8732 2.4987 2.1721 1.4379 1.1007 1.1007 0.8962 0.8962 0.8842 0.8842
0.5787 0.5787 0.4747 0.3898 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20978.96275325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38923127
PAW double counting = 18947.28010884 -18802.82702690
entropy T*S EENTRO = 0.04988550
eigenvalues EBANDS = -2138.85044645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38413822 eV
energy without entropy = -383.43402372 energy(sigma->0) = -383.40076672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5820534E-02 (-0.1923169E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1494375 magnetization
Broyden mixing:
rms(total) = 0.11781E-01 rms(broyden)= 0.11705E-01
rms(prec ) = 0.13233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
5.6584 2.6719 2.4614 1.2734 1.1877 1.1877 1.0049 1.0049 0.8457 0.8457
0.6605 0.5736 0.5736 0.4773 0.3898 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20981.27295319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39188630
PAW double counting = 18947.40862924 -18802.95431198
entropy T*S EENTRO = 0.05050397
eigenvalues EBANDS = -2136.55057586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38995875 eV
energy without entropy = -383.44046272 energy(sigma->0) = -383.40679341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5158559E-02 (-0.9836191E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1489322 magnetization
Broyden mixing:
rms(total) = 0.44362E-02 rms(broyden)= 0.43782E-02
rms(prec ) = 0.51790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
6.0946 2.7997 2.4234 1.3716 1.3716 1.1918 0.9893 0.9893 0.8321 0.8321
0.6733 0.6733 0.5770 0.5770 0.3898 0.3898 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20982.80269962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39185373
PAW double counting = 18949.68235408 -18805.22845528
entropy T*S EENTRO = 0.04990839
eigenvalues EBANDS = -2135.02494139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39511731 eV
energy without entropy = -383.44502570 energy(sigma->0) = -383.41175344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2341472E-02 (-0.1997515E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1489909 magnetization
Broyden mixing:
rms(total) = 0.37256E-02 rms(broyden)= 0.37231E-02
rms(prec ) = 0.43001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
6.3124 2.9274 2.4032 1.3851 1.3416 1.3416 1.0529 1.0529 0.8958 0.8958
0.7558 0.7093 0.7093 0.5704 0.5704 0.3898 0.3898 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20983.29325144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38901316
PAW double counting = 18950.67907844 -18806.22461216
entropy T*S EENTRO = 0.04994258
eigenvalues EBANDS = -2134.53449214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39745878 eV
energy without entropy = -383.44740137 energy(sigma->0) = -383.41410631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3576867E-02 (-0.2311816E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1490665 magnetization
Broyden mixing:
rms(total) = 0.45246E-02 rms(broyden)= 0.45161E-02
rms(prec ) = 0.50575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
6.9146 3.2921 2.3993 1.5774 1.4058 1.4058 1.2082 1.2082 0.8651 0.8651
0.8203 0.8203 0.6895 0.6895 0.5751 0.5751 0.3898 0.3898 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20983.63975767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38196811
PAW double counting = 18954.37877694 -18809.92382234
entropy T*S EENTRO = 0.04998391
eigenvalues EBANDS = -2134.18504736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40103565 eV
energy without entropy = -383.45101956 energy(sigma->0) = -383.41769695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2406503E-02 (-0.1749232E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1491196 magnetization
Broyden mixing:
rms(total) = 0.26262E-02 rms(broyden)= 0.26179E-02
rms(prec ) = 0.28890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
7.4065 3.5106 2.2262 2.2262 1.3611 1.3611 1.0140 1.0140 0.9405 0.9405
0.9408 0.9408 0.7978 0.7225 0.7225 0.5732 0.5732 0.3898 0.3898 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20983.99931358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37821493
PAW double counting = 18957.11811211 -18812.66306122
entropy T*S EENTRO = 0.05009406
eigenvalues EBANDS = -2133.82435123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40344215 eV
energy without entropy = -383.45353621 energy(sigma->0) = -383.42014017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8908191E-03 (-0.4737916E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1490487 magnetization
Broyden mixing:
rms(total) = 0.17237E-02 rms(broyden)= 0.17188E-02
rms(prec ) = 0.19326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
7.5614 3.6783 2.4166 2.4166 1.2465 1.2465 1.2238 1.2238 1.0627 1.0627
1.0087 0.8600 0.8600 0.7066 0.7066 0.7172 0.5739 0.5739 0.3898 0.3898
0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.14468033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37681445
PAW double counting = 18956.80690607 -18812.35174139
entropy T*S EENTRO = 0.05000861
eigenvalues EBANDS = -2133.67850316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40433297 eV
energy without entropy = -383.45434159 energy(sigma->0) = -383.42100251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8641564E-03 (-0.6500380E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1489607 magnetization
Broyden mixing:
rms(total) = 0.12610E-02 rms(broyden)= 0.12551E-02
rms(prec ) = 0.14324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
7.6910 4.1228 2.3915 2.3915 1.1448 1.1448 1.2652 1.2652 1.2263 1.2263
1.2132 0.8578 0.8578 0.7661 0.7661 0.7067 0.7067 0.5738 0.5738 0.3898
0.3898 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.22213982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37609873
PAW double counting = 18956.65329275 -18812.19810273
entropy T*S EENTRO = 0.05006171
eigenvalues EBANDS = -2133.60127054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40519713 eV
energy without entropy = -383.45525884 energy(sigma->0) = -383.42188437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4054947E-03 (-0.1088084E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1489287 magnetization
Broyden mixing:
rms(total) = 0.10671E-02 rms(broyden)= 0.10668E-02
rms(prec ) = 0.11891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
8.1084 4.6581 2.5677 2.5677 1.5907 1.5907 1.2533 1.2533 1.1221 0.8645
0.8645 0.9733 0.9733 0.9493 0.9493 0.7163 0.7163 0.3898 0.3898 0.5739
0.5739 0.6827 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.25675049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37539573
PAW double counting = 18956.78524427 -18812.33025380
entropy T*S EENTRO = 0.05003786
eigenvalues EBANDS = -2133.56613897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40560262 eV
energy without entropy = -383.45564049 energy(sigma->0) = -383.42228191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3436899E-03 (-0.1761805E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1489641 magnetization
Broyden mixing:
rms(total) = 0.59102E-03 rms(broyden)= 0.58781E-03
rms(prec ) = 0.66223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
8.3092 4.9857 2.5874 2.5874 1.5962 1.5962 1.1521 1.1521 1.1797 1.1797
1.2194 0.8605 0.8605 0.9145 0.9145 0.3898 0.3898 0.7197 0.7197 0.5738
0.5738 0.4744 0.7151 0.7151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.28797911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37465624
PAW double counting = 18956.34274888 -18811.88767854
entropy T*S EENTRO = 0.05000552
eigenvalues EBANDS = -2133.53456207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40594631 eV
energy without entropy = -383.45595184 energy(sigma->0) = -383.42261482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1126163E-03 (-0.3273567E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489567 magnetization
Broyden mixing:
rms(total) = 0.53581E-03 rms(broyden)= 0.53546E-03
rms(prec ) = 0.59789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
8.3434 5.1729 2.6133 2.6133 2.0643 2.0643 1.2443 1.2443 1.1603 1.1603
0.8713 0.8713 1.0318 0.9851 0.9851 0.3898 0.3898 0.5739 0.5739 0.7257
0.7257 0.4744 0.7724 0.7724 0.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.30420478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37479938
PAW double counting = 18956.27095008 -18811.81597240
entropy T*S EENTRO = 0.05001120
eigenvalues EBANDS = -2133.51850517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40605893 eV
energy without entropy = -383.45607013 energy(sigma->0) = -383.42272933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1083838E-03 (-0.7275562E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1488968 magnetization
Broyden mixing:
rms(total) = 0.46823E-03 rms(broyden)= 0.46612E-03
rms(prec ) = 0.50380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
8.4423 5.6222 2.8731 2.5844 1.9225 1.9225 1.2182 1.2182 1.1965 1.1965
1.0538 1.0311 1.0311 0.8729 0.8729 0.3898 0.3898 0.8789 0.7953 0.7953
0.5739 0.5739 0.7320 0.7320 0.4744 0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.31739137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37488669
PAW double counting = 18955.93822429 -18811.48332836
entropy T*S EENTRO = 0.05001659
eigenvalues EBANDS = -2133.50543793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40616731 eV
energy without entropy = -383.45618391 energy(sigma->0) = -383.42283951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5110051E-04 (-0.1874563E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489059 magnetization
Broyden mixing:
rms(total) = 0.29777E-03 rms(broyden)= 0.29762E-03
rms(prec ) = 0.31881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
8.5573 5.7272 3.0914 2.4651 1.9604 1.9604 1.3149 1.3149 1.0422 1.0422
1.3200 0.8728 0.8728 1.0478 1.0478 0.9828 0.9828 0.3898 0.3898 0.5739
0.5739 0.7275 0.7275 0.4744 0.7635 0.7635 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.31795655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37476096
PAW double counting = 18955.81066563 -18811.35572585
entropy T*S EENTRO = 0.05000559
eigenvalues EBANDS = -2133.50483096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40621841 eV
energy without entropy = -383.45622401 energy(sigma->0) = -383.42288695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2761033E-04 (-0.1888417E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489503 magnetization
Broyden mixing:
rms(total) = 0.14194E-03 rms(broyden)= 0.14167E-03
rms(prec ) = 0.16401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
8.6323 6.1269 3.6023 2.5333 2.3612 1.3640 1.3640 1.0609 1.0609 1.3841
1.3841 1.1527 1.1527 0.8695 0.8695 0.9960 0.9809 0.9809 0.3898 0.3898
0.5739 0.5739 0.7302 0.7302 0.4744 0.7654 0.7654 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.32289829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37472748
PAW double counting = 18955.85013848 -18811.39516681
entropy T*S EENTRO = 0.05000491
eigenvalues EBANDS = -2133.49991456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40624602 eV
energy without entropy = -383.45625094 energy(sigma->0) = -383.42291433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2698212E-04 (-0.9971127E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489434 magnetization
Broyden mixing:
rms(total) = 0.17375E-03 rms(broyden)= 0.17359E-03
rms(prec ) = 0.19310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5989
8.7856 6.3131 3.9533 2.5858 2.3953 1.8369 1.8369 1.2125 1.2125 1.3191
1.0292 1.0292 1.1748 1.1748 0.8709 0.8709 0.9256 0.9256 0.3898 0.3898
0.8861 0.5739 0.5739 0.4744 0.7288 0.7288 0.7100 0.7303 0.7303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.33079398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37481491
PAW double counting = 18955.73604622 -18811.28111695
entropy T*S EENTRO = 0.05000044
eigenvalues EBANDS = -2133.49208642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40627301 eV
energy without entropy = -383.45627345 energy(sigma->0) = -383.42293982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1297158E-04 (-0.6203202E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489548 magnetization
Broyden mixing:
rms(total) = 0.11243E-03 rms(broyden)= 0.11212E-03
rms(prec ) = 0.11853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
8.7965 6.7867 4.3751 2.6496 2.6496 1.7746 1.7746 1.3361 1.3361 1.0726
1.0726 1.2467 1.2467 1.3584 0.8711 0.8711 0.3898 0.3898 0.5739 0.5739
0.4744 0.9507 0.9507 0.7320 0.7320 0.8771 0.8771 0.7696 0.7696 0.7042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.33331967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37469226
PAW double counting = 18955.78910691 -18811.33415265
entropy T*S EENTRO = 0.05000423
eigenvalues EBANDS = -2133.48947982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40628598 eV
energy without entropy = -383.45629021 energy(sigma->0) = -383.42295405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9449790E-05 (-0.3569380E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.29515717
-Hartree energ DENC = -20984.33747783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37472329
PAW double counting = 18955.86988155 -18811.41494199
entropy T*S EENTRO = 0.05000735
eigenvalues EBANDS = -2133.48535057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40629543 eV
energy without entropy = -383.45630278 energy(sigma->0) = -383.42296455
--------------------------------------------------------------------------------------------------------
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 -57.5796 2 -57.4167 3 -57.9617 4 -57.6544 5 -57.5576
6 -58.0319 7 -93.0606 8 -93.5157 9 -93.0421 10 -92.7793
11 -92.7593 12 -93.1884 13 -93.5874 14 -93.1318 15 -92.8129
16 -92.7812 17 -79.3627 18 -79.7043 19 -80.4267 20 -80.2401
21 -79.5421 22 -79.8211 23 -80.5109 24 -80.3053 25 -71.9714
26 -72.2033 27 -72.2434 28 -71.9286 29 -72.1467 30 -72.3091
31 -41.6960 32 -41.6026 33 -43.4069 34 -41.2134 35 -41.1693
36 -41.2735 37 -41.7583 38 -41.7941 39 -41.7290 40 -44.7506
41 -44.6852 42 -39.7433 43 -39.7258 44 -39.7152 45 -39.7677
46 -39.7061 47 -39.7874 48 -42.9044 49 -42.9229 50 -42.9067
51 -42.9902 52 -41.7795 53 -41.6944 54 -43.5640 55 -41.4260
56 -41.3963 57 -41.5285 58 -41.8266 59 -41.8555 60 -41.8042
61 -44.8309 62 -44.7463 63 -39.9177 64 -39.8300 65 -39.8326
66 -39.8123 67 -39.7351 68 -39.7888 69 -42.8923 70 -42.8942
71 -43.0247 72 -43.0418
E-fermi : -5.1724 XC(G=0): -1.0278 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0723 2.00000
2 -25.0032 2.00000
3 -24.5246 2.00000
4 -24.4458 2.00000
5 -24.1784 2.00000
6 -24.0566 2.00000
7 -23.6680 2.00000
8 -23.5241 2.00000
9 -20.5394 2.00000
10 -20.5063 2.00000
11 -20.3287 2.00000
12 -20.3108 2.00000
13 -19.5463 2.00000
14 -19.5452 2.00000
15 -17.3144 2.00000
16 -17.2231 2.00000
17 -16.8419 2.00000
18 -16.6944 2.00000
19 -16.4400 2.00000
20 -16.2698 2.00000
21 -13.7257 2.00000
22 -13.5908 2.00000
23 -13.3804 2.00000
24 -13.2261 2.00000
25 -12.8134 2.00000
26 -12.7536 2.00000
27 -12.5736 2.00000
28 -12.5086 2.00000
29 -12.2729 2.00000
30 -12.1362 2.00000
31 -11.7109 2.00000
32 -11.6243 2.00000
33 -11.4333 2.00000
34 -11.3444 2.00000
35 -11.2952 2.00000
36 -11.2888 2.00000
37 -10.5675 2.00000
38 -10.5161 2.00000
39 -10.2570 2.00000
40 -10.1716 2.00000
41 -10.0319 2.00000
42 -9.9184 2.00000
43 -9.8661 2.00000
44 -9.7791 2.00000
45 -9.6661 2.00000
46 -9.6516 2.00000
47 -9.5550 2.00000
48 -9.5401 2.00000
49 -9.4442 2.00000
50 -9.3944 2.00000
51 -9.2995 2.00000
52 -9.2180 2.00000
53 -9.1631 2.00000
54 -9.0956 2.00000
55 -9.0714 2.00000
56 -8.9319 2.00000
57 -8.8212 2.00000
58 -8.7060 2.00000
59 -8.6373 2.00000
60 -8.6356 2.00000
61 -8.4774 2.00000
62 -8.4455 2.00000
63 -8.2204 2.00000
64 -8.1717 2.00000
65 -8.1147 2.00000
66 -8.0651 2.00000
67 -7.9235 2.00000
68 -7.9196 2.00000
69 -7.8684 2.00000
70 -7.7842 2.00000
71 -7.5359 2.00000
72 -7.4614 2.00000
73 -7.4429 2.00000
74 -7.3462 2.00000
75 -7.1992 2.00000
76 -7.1157 2.00000
77 -7.0574 2.00000
78 -7.0317 2.00000
79 -6.8856 2.00000
80 -6.8464 2.00000
81 -6.7866 2.00000
82 -6.7235 2.00000
83 -6.7188 2.00000
84 -6.5580 2.00000
85 -6.1095 2.00000
86 -6.0520 2.00000
87 -5.9436 2.00000
88 -5.8853 2.00001
89 -5.3817 2.05859
90 -5.3735 2.05144
91 -5.3367 1.99074
92 -5.3067 1.89922
93 -0.8346 -0.00000
94 -0.7590 -0.00000
95 -0.3754 -0.00000
96 -0.3000 -0.00000
97 -0.1922 -0.00000
98 -0.1081 -0.00000
99 -0.0437 -0.00000
100 -0.0018 -0.00000
101 0.1536 0.00000
102 0.2561 0.00000
103 0.2864 0.00000
104 0.3462 0.00000
105 0.3887 0.00000
106 0.4105 0.00000
107 0.5250 0.00000
108 0.5437 0.00000
109 0.5693 0.00000
110 0.6208 0.00000
111 0.6595 0.00000
112 0.6753 0.00000
113 0.6826 0.00000
114 0.7088 0.00000
115 0.7536 0.00000
116 0.7881 0.00000
117 0.8093 0.00000
118 0.8236 0.00000
119 0.8452 0.00000
120 0.8625 0.00000
121 0.9143 0.00000
122 0.9223 0.00000
123 0.9444 0.00000
124 1.0565 0.00000
125 1.0742 0.00000
126 1.0859 0.00000
127 1.0973 0.00000
128 1.1215 0.00000
129 1.1673 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 -0.014 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 -0.014 -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
7.245 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.599 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 4971.47246 4136.55026 5519.25961 666.16739 -458.16613 1332.89875
Hartree 6939.42971 6272.65646 7772.25774 566.21015 -386.42063 1282.13415
E(xc) -723.92687 -724.27488 -724.05420 0.27693 -0.29944 -0.02241
Local -13901.92302-12398.46751-15259.29025 -1224.72027 822.84603 -2617.05154
n-local -65.25517 -62.87226 -64.66227 -0.22193 -0.28080 -1.63011
augment 10.93257 10.19659 10.07404 -0.35024 1.45867 -0.03038
Kinetic 2746.70223 2742.68257 2723.05518 -6.99880 20.96803 4.18594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8053343 -10.7660283 -10.5974157 0.3632242 0.1057313 0.4844062
in kB -1.7455427 -1.9165652 -1.8865488 0.0646611 0.0188223 0.0862338
external PRESSURE = -1.8495522 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.304E-04 -.122E-04 0.197E-04
0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.312E+00 -.304E+01 -.264E+00 0.222E-04 -.421E-04 -.114E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.248E+00 -.447E-05 0.221E-04 0.145E-04
-.132E+03 -.312E+02 -.105E+03 0.129E+03 0.314E+02 0.102E+03 0.270E+01 -.178E+00 0.257E+01 -.425E-04 0.337E-04 -.738E-05
0.647E+02 -.646E+02 -.988E+02 -.618E+02 0.639E+02 0.975E+02 -.280E+01 0.693E+00 0.129E+01 -.920E-04 0.723E-04 0.490E-07
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.165E+01 0.124E+01 -.258E-04 -.792E-04 0.636E-04
0.851E+02 0.549E+02 -.109E+01 -.872E+02 -.567E+02 -.503E+00 0.217E+01 0.181E+01 0.159E+01 -.698E-04 -.528E-04 -.831E-04
0.117E+03 0.231E+02 -.217E+02 -.118E+03 -.260E+02 0.234E+02 0.158E+00 0.285E+01 -.163E+01 -.311E-05 -.205E-04 0.340E-04
-.206E+02 -.159E+03 0.266E+02 0.223E+02 0.162E+03 -.278E+02 -.165E+01 -.245E+01 0.121E+01 0.295E-03 0.875E-04 -.118E-04
-.420E+02 0.977E+02 0.774E+02 0.436E+02 -.985E+02 -.784E+02 -.153E+01 0.777E+00 0.974E+00 0.937E-05 0.216E-03 -.191E-04
0.194E+02 0.163E+03 -.771E+02 -.196E+02 -.165E+03 0.785E+02 0.214E+00 0.214E+01 -.140E+01 0.807E-04 0.962E-05 -.104E-03
-.400E+02 -.517E+02 -.464E+02 0.383E+02 0.545E+02 0.470E+02 0.177E+01 -.281E+01 -.659E+00 -.118E-03 0.243E-03 -.881E-04
-.432E+02 -.901E+02 -.561E+02 0.412E+02 0.897E+02 0.587E+02 0.206E+01 0.405E+00 -.263E+01 -.292E-04 -.598E-04 -.105E-04
-.212E+03 0.102E+03 0.507E+02 0.214E+03 -.105E+03 -.522E+02 -.193E+01 0.227E+01 0.146E+01 0.244E-03 -.227E-04 -.125E-04
0.508E+02 0.103E+03 0.891E+02 -.526E+02 -.103E+03 -.908E+02 0.179E+01 0.495E+00 0.168E+01 -.284E-03 0.143E-03 -.327E-04
0.717E+02 0.113E+03 -.103E+03 -.731E+02 -.113E+03 0.105E+03 0.146E+01 0.193E+00 -.174E+01 0.253E-04 0.331E-04 0.372E-03
-.842E+02 -.652E+02 0.262E+03 0.120E+03 0.625E+02 -.272E+03 -.360E+02 0.266E+01 0.104E+02 0.373E-04 -.133E-04 0.227E-04
0.783E+02 -.558E+02 -.103E+03 -.852E+02 0.529E+02 0.121E+03 0.691E+01 0.286E+01 -.177E+02 0.195E-03 0.972E-05 -.809E-04
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.102E+03 -.241E+03 -.338E+02 0.871E+01 -.170E+01 0.173E-05 -.662E-04 0.135E-04
0.235E+03 -.228E+03 -.518E+02 -.219E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.861E+01 -.753E-08 -.642E-04 0.939E-04
-.386E+02 0.197E+02 0.295E+03 0.233E+02 -.484E+02 -.314E+03 0.153E+02 0.287E+02 0.185E+02 -.324E-04 0.893E-04 -.922E-04
-.212E+03 0.462E+02 -.838E+02 0.217E+03 -.445E+02 0.986E+02 -.526E+01 -.161E+01 -.147E+02 0.761E-05 0.907E-04 -.376E-04
-.873E+02 -.121E+03 0.251E+03 0.765E+02 0.880E+02 -.257E+03 0.108E+02 0.327E+02 0.557E+01 -.301E-04 -.135E-03 -.932E-04
-.311E+03 -.172E+03 -.278E+02 0.337E+03 0.158E+03 0.443E+01 -.264E+02 0.139E+02 0.233E+02 -.399E-04 -.116E-03 0.163E-04
-.855E+00 0.505E+02 -.702E+01 0.657E+00 -.520E+02 0.755E+01 0.160E+00 0.157E+01 -.516E+00 0.177E-03 0.913E-04 -.743E-04
0.994E+02 0.414E+02 -.204E+03 -.983E+02 -.567E+02 0.207E+03 -.111E+01 0.153E+02 -.315E+01 0.768E-04 0.119E-03 -.698E-04
0.246E+02 -.121E+03 0.746E+02 -.386E+02 0.121E+03 -.796E+02 0.139E+02 -.382E+00 0.491E+01 -.210E-03 0.590E-05 -.723E-04
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0.456E+02 -.463E+02 0.775E+02 -.518E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.395E+01 -.280E-05 -.502E-06 -.632E-05
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0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 -.734E-06 0.326E-05 -.132E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.253E-05 0.659E-05 0.139E-04
0.312E+01 0.677E+02 0.277E+02 0.134E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.510E-05 0.553E-06 -.103E-05
0.644E+02 -.602E+02 0.933E+02 -.690E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 -.158E-05 -.707E-05 -.803E-05
0.113E+03 0.235E+00 -.450E+02 -.121E+03 -.210E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.364E-05 -.963E-05 0.207E-04
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0.898E+01 -.629E+02 -.272E+02 -.905E+01 0.653E+02 0.291E+02 0.607E-01 -.245E+01 -.190E+01 0.369E-04 0.130E-05 -.667E-05
-.107E+02 0.412E+02 -.869E+01 0.122E+02 -.433E+02 0.103E+02 -.149E+01 0.211E+01 -.160E+01 -.377E-04 0.312E-04 -.162E-04
-.542E+01 0.230E+02 0.575E+02 0.554E+01 -.238E+02 -.606E+02 -.144E+00 0.723E+00 0.301E+01 -.100E-04 0.295E-04 0.248E-04
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.621E+02 0.479E+00 0.194E+01 0.205E+01 0.125E+01 0.173E-04 -.879E-05 -.203E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 0.692E-05 0.106E-04 -.305E-04
0.866E+02 -.192E+02 -.264E+02 -.934E+02 0.214E+02 0.252E+02 0.675E+01 -.225E+01 0.112E+01 -.103E-04 0.174E-04 -.133E-05
-.180E+02 -.432E+02 -.790E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.473E+01 0.173E-04 0.277E-04 0.151E-05
-.391E+02 -.383E+02 0.702E+02 0.440E+02 0.404E+02 -.751E+02 -.494E+01 -.214E+01 0.479E+01 -.114E-03 -.345E-04 0.763E-04
0.468E+01 -.546E+02 -.591E+02 -.365E+01 0.578E+02 0.655E+02 -.119E+01 -.322E+01 -.636E+01 -.467E-04 -.578E-04 -.125E-03
-.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.912E+02 0.558E+00 -.990E-01 -.523E+01 -.129E-04 0.852E-05 0.135E-04
-.946E+02 0.159E+02 -.782E+01 0.995E+02 -.177E+02 0.697E+01 -.490E+01 0.183E+01 0.844E+00 -.584E-05 0.712E-05 -.482E-05
-.375E+02 -.630E+02 0.751E+02 0.404E+02 0.698E+02 -.780E+02 -.300E+01 -.685E+01 0.289E+01 -.111E-04 -.818E-05 -.108E-04
0.128E+02 -.491E+01 -.830E+02 -.128E+02 0.392E+01 0.884E+02 0.864E-01 0.103E+01 -.531E+01 -.183E-04 0.144E-04 0.195E-04
0.355E+02 0.247E+02 0.216E+01 -.386E+02 -.286E+02 -.449E+01 0.321E+01 0.376E+01 0.238E+01 -.455E-04 0.145E-04 -.200E-04
0.384E+02 -.678E+02 -.111E+02 -.406E+02 0.725E+02 0.103E+02 0.216E+01 -.478E+01 0.821E+00 -.204E-04 0.144E-05 -.265E-06
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.601E-05 -.347E-04 0.176E-04
0.376E+01 -.358E+02 -.736E+02 -.353E+01 0.364E+02 0.789E+02 -.228E+00 -.557E+00 -.532E+01 -.726E-05 -.166E-04 0.204E-04
0.615E+02 -.156E+02 -.411E+00 -.663E+02 0.133E+02 -.693E+00 0.474E+01 0.232E+01 0.111E+01 -.311E-05 -.186E-04 0.116E-04
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 -.734E-05 -.349E-04 -.128E-04
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.767E+02 -.336E+00 -.605E+01 -.568E+01 -.823E-05 -.258E-04 0.102E-04
-.475E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.728E+00 0.158E+00 0.298E+01 0.377E-04 0.297E-04 -.228E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 0.302E-04 -.481E-05 0.267E-04
0.365E+02 0.451E+02 0.294E+00 -.392E+02 -.465E+02 0.690E+00 0.263E+01 0.133E+01 -.982E+00 -.681E-04 0.455E-05 0.156E-04
0.599E+01 0.219E+01 0.532E+02 -.653E+01 -.415E+00 -.557E+02 0.541E+00 -.178E+01 0.248E+01 -.378E-04 0.480E-04 -.251E-04
0.351E+02 -.180E+01 -.293E+02 -.374E+02 0.383E+01 0.295E+02 0.232E+01 -.202E+01 -.208E+00 -.494E-06 0.120E-04 0.328E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.405E+00 0.572E-05 0.172E-04 0.325E-04
-.292E+02 -.577E+02 -.557E+02 0.305E+02 0.645E+02 0.574E+02 -.132E+01 -.685E+01 -.168E+01 -.140E-04 -.615E-04 0.185E-05
-.764E+02 0.575E+02 -.452E+02 0.820E+02 -.616E+02 0.466E+02 -.565E+01 0.413E+01 -.149E+01 -.538E-04 0.497E-04 -.489E-05
-.709E+02 0.119E+02 0.650E+02 0.760E+02 -.104E+02 -.697E+02 -.516E+01 -.154E+01 0.478E+01 0.119E-03 0.522E-04 -.926E-04
-.356E+02 0.836E+02 -.330E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.443E-04 -.990E-04 0.105E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.587E+02 -.320E+02 -.441E-12 0.114E-12 -.533E-12 -.388E+02 0.587E+02 0.320E+02 -.255E-04 0.705E-03 0.367E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38629 10.54579 4.83670 0.008407 -0.001476 -0.001811
7.94531 7.94245 4.10405 -0.001275 -0.004898 0.003177
4.03946 9.12096 3.35581 0.001071 -0.002897 -0.000986
19.42124 12.77149 7.35266 0.044734 0.024397 0.002551
16.53819 11.62145 7.38501 0.044890 0.007131 0.065337
17.92156 15.51302 7.35146 0.000834 0.000706 -0.000188
8.00424 9.80612 4.20994 -0.000471 -0.004083 -0.005044
4.98573 10.71513 3.62185 -0.000550 -0.004811 0.000140
10.74814 10.78971 5.35074 -0.021749 0.007694 -0.005597
13.41462 9.49671 5.35565 0.009330 -0.015512 -0.013637
11.17826 8.44825 7.21810 -0.003001 -0.025843 -0.000468
18.24021 11.49583 6.63813 0.059056 0.011397 0.006996
19.34905 14.50412 6.68053 -0.001773 0.004065 -0.009014
19.14341 8.44167 6.58022 0.030344 0.002178 0.022683
17.19910 6.41167 5.52490 -0.027935 0.063550 0.016213
17.04091 7.33169 8.44500 0.080673 0.007240 0.142871
8.38242 10.46780 2.74287 0.000228 -0.010662 -0.007187
9.20347 10.21181 5.27398 -0.002711 0.003283 0.003175
5.71991 11.23240 2.20786 0.001626 0.003268 -0.003829
3.92530 11.93721 4.02578 -0.001006 -0.001384 0.006270
18.16206 11.66056 4.99176 -0.025910 0.014193 0.036093
18.82590 9.99935 6.99883 0.010323 0.005010 -0.005709
19.21870 14.28852 5.02325 0.002281 0.002666 0.001800
20.77759 15.33102 6.91529 0.007367 0.006497 -0.004648
11.78875 9.53132 5.97563 -0.037507 -0.014732 0.007193
10.30503 9.20384 8.49822 -0.005457 0.001630 0.006788
14.05801 11.09644 5.43580 -0.098669 0.048417 -0.082347
17.78505 7.39851 6.85420 -0.013452 -0.034156 -0.090859
18.10084 7.70685 9.75236 -0.020054 -0.004453 -0.037896
18.24738 5.15928 4.96428 0.004313 -0.017188 -0.010111
6.03823 9.97333 5.71377 -0.001315 0.001144 -0.001004
6.62182 11.56229 5.19930 0.001504 0.003079 -0.003489
7.61675 10.87004 2.28130 0.001649 -0.000207 -0.003279
7.79083 7.48260 5.09159 -0.003292 -0.005381 0.003284
8.89695 7.56162 3.70286 -0.001331 -0.001472 0.000429
7.14210 7.60021 3.43379 -0.002336 0.002297 -0.001258
3.24399 9.24502 2.60494 0.001187 0.001961 0.000431
3.57335 8.76613 4.28861 -0.000338 0.002152 -0.001185
4.71167 8.32497 3.00140 -0.002579 -0.004449 -0.000366
5.16544 11.69414 1.55939 -0.006948 0.003374 -0.001270
3.07379 11.69078 4.41702 -0.002126 -0.008155 0.004388
11.23954 11.18939 4.00285 0.000133 0.000679 -0.002393
10.71421 11.96648 6.26602 0.000860 0.005944 0.008380
14.14430 8.45586 6.14975 -0.005663 0.025253 -0.018451
13.48717 9.15152 3.90840 -0.019354 -0.056623 -0.062475
10.23491 7.46465 6.61272 0.001107 0.001038 0.001412
12.36324 7.76273 7.80574 -0.000639 0.002773 -0.003426
9.35685 9.53359 8.33374 -0.009689 0.001191 -0.002885
10.78527 9.81173 9.15776 0.000381 0.007256 0.006588
14.76561 11.39201 4.76588 -0.008960 -0.034532 -0.068785
14.23417 11.53906 6.33426 -0.155520 0.017029 -0.035997
19.29571 12.80141 8.44877 0.005574 -0.000786 -0.003526
20.44246 12.39591 7.16642 0.036213 0.013758 -0.001258
18.53516 12.50631 4.66299 -0.012637 -0.013287 0.006846
16.53220 11.42039 8.46406 0.063389 0.038059 0.094952
15.89205 10.87343 6.90759 0.100272 -0.060771 0.049281
16.09409 12.61438 7.21090 0.025172 0.004933 0.029681
17.89856 16.52148 6.91030 0.001806 0.000975 0.000197
17.98296 15.62333 8.44561 0.001386 0.003264 -0.000570
16.95939 15.02996 7.12345 0.002139 0.002609 0.001211
19.46050 15.03624 4.45401 0.000767 -0.003264 -0.002109
20.78781 16.03178 7.58466 0.002067 0.003745 0.000056
19.49040 8.34092 5.12920 -0.003916 0.001623 0.000069
20.31968 8.03484 7.40265 -0.002301 0.005265 -0.005380
15.94461 5.77406 6.01770 0.005480 0.000653 0.001999
16.95248 7.27081 4.33147 0.005076 -0.008165 0.013721
15.92818 8.31970 8.54477 -0.021904 0.008341 0.000678
16.52824 5.94270 8.62601 -0.004420 -0.004057 -0.010328
18.29758 8.67922 9.97869 -0.009502 -0.032921 -0.012793
18.91176 7.12449 9.95140 -0.031873 0.021659 -0.012940
18.98620 5.38114 4.30149 0.006054 0.002251 -0.013483
18.53399 4.40447 5.58302 0.000469 -0.019459 0.003090
-----------------------------------------------------------------------------------
total drift: -0.029565 -0.010978 0.027617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4062954283 eV
energy without entropy= -383.4563027816 energy(sigma->0) = -383.42296455
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 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 1.495 0.013 2.180
5 0.674 1.511 0.017 2.202
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 1.905
10 0.679 0.987 0.240 1.906
11 0.679 0.982 0.235 1.896
12 0.666 0.963 0.337 1.966
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 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 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.235 0.014 3.213
27 0.966 2.236 0.014 3.216
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
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 0.152 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 0.166
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 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
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 0.166
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
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): 744.472
User time (sec): 667.309
System time (sec): 77.163
Elapsed time (sec): 747.731
Maximum memory used (kb): 1307136.
Average memory used (kb): N/A
Minor page faults: 408889
Major page faults: 0
Voluntary context switches: 13700