iterations/neb0_image09_iter30_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:25:52
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 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.643 0.472- 52 1.11 53 1.11 13 1.86 12 1.87
5 0.547 0.583 0.490- 57 1.10 56 1.12 55 1.12 12 1.86
6 0.586 0.777 0.472- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.455 0.472 0.365- 44 1.49 45 1.52 27 1.72 25 1.74
11 0.383 0.419 0.500- 47 1.49 46 1.49 26 1.73 25 1.77
12 0.601 0.579 0.431- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.635 0.729 0.426- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.627 0.423 0.420- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.562 0.323 0.350- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.509 0.371- 9 1.65 7 1.65
19 0.202 0.560 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.321- 54 0.97 12 1.66
22 0.619 0.502 0.448- 14 1.64 12 1.65
23 0.630 0.716 0.316- 61 0.97 13 1.68
24 0.682 0.771 0.442- 62 0.97 13 1.66
25 0.402 0.472 0.414- 10 1.74 9 1.75 11 1.77
26 0.354 0.458 0.586- 49 1.02 48 1.02 11 1.73
27 0.467 0.555 0.361- 51 1.03 50 1.03 10 1.72
28 0.581 0.372 0.439- 14 1.74 15 1.76 16 1.76
29 0.593 0.387 0.632- 70 1.01 69 1.02 16 1.72
30 0.597 0.260 0.312- 72 1.02 71 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.120 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.219- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.436- 9 1.50
44 0.482 0.427 0.423- 10 1.49
45 0.459 0.446 0.271- 10 1.52
46 0.352 0.369 0.460- 11 1.49
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.496 0.566 0.326- 27 1.03
51 0.463 0.580 0.421- 27 1.03
52 0.633 0.642 0.544- 4 1.11
53 0.676 0.625 0.461- 4 1.11
54 0.605 0.626 0.293- 21 0.97
55 0.548 0.581 0.564- 5 1.12
56 0.533 0.538 0.458- 5 1.12
57 0.529 0.629 0.469- 5 1.10
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.754 0.456- 6 1.10
61 0.637 0.754 0.278- 23 0.97
62 0.682 0.805 0.488- 24 0.97
63 0.638 0.419 0.323- 14 1.50
64 0.666 0.403 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.01
71 0.622 0.271 0.268- 30 1.02
72 0.606 0.222 0.353- 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)
0.224159510 0.525217390 0.340738190
0.276242730 0.395003420 0.292159210
0.146039790 0.453973870 0.242065520
0.641803700 0.642952380 0.472024670
0.547130470 0.583490800 0.489632210
0.586098630 0.777407850 0.471611750
0.277889910 0.488166390 0.298795940
0.177554990 0.533708510 0.259897810
0.368522580 0.537439150 0.374257330
0.454688820 0.471671350 0.365468660
0.383160380 0.419034490 0.500434550
0.601416300 0.579219120 0.430555760
0.634582360 0.728656930 0.426254760
0.627231480 0.423407010 0.420229110
0.561907820 0.322569830 0.349966290
0.557016680 0.368355020 0.545465590
0.290673720 0.520973250 0.200908810
0.316946710 0.509398550 0.370656440
0.202042250 0.559920950 0.165706440
0.142118720 0.594664950 0.287001190
0.592910830 0.586435810 0.321344870
0.618602940 0.501742050 0.447685300
0.629523220 0.716497380 0.316176420
0.681811820 0.770653590 0.441713550
0.402090090 0.472336720 0.414297430
0.354486810 0.457999100 0.586311520
0.467430710 0.555455900 0.360724230
0.581389310 0.371957030 0.438729710
0.592713730 0.387051370 0.631909540
0.596876940 0.259944350 0.312389040
0.212650180 0.496606020 0.399276240
0.232140880 0.576013150 0.364903800
0.265233670 0.541418950 0.170365370
0.271047530 0.371963740 0.357947870
0.307941140 0.375942800 0.265366260
0.249471980 0.377987690 0.247405300
0.119500080 0.460196340 0.192047580
0.130479950 0.436321480 0.304284790
0.168384950 0.414071860 0.218511180
0.183474160 0.582710860 0.122429150
0.113814690 0.582180270 0.313088840
0.384786610 0.556907610 0.284115710
0.368764740 0.596423870 0.436452660
0.482060170 0.426586860 0.423043600
0.458920870 0.446112330 0.270745640
0.351786120 0.369371490 0.460318870
0.423469040 0.385862590 0.538835900
0.322963020 0.474690730 0.574273160
0.370833680 0.488742470 0.629496910
0.496271600 0.565857480 0.325813300
0.463211840 0.579565890 0.420579580
0.633227850 0.642155690 0.543690440
0.676428020 0.625208650 0.460990460
0.604932780 0.626390870 0.293316570
0.548268790 0.580906300 0.564009450
0.533007670 0.537506590 0.458408480
0.528661830 0.628589430 0.468967590
0.585367090 0.827822120 0.442190930
0.588128870 0.783205210 0.544479520
0.553927070 0.753557620 0.456417920
0.637185880 0.753790370 0.278003010
0.681665570 0.804590210 0.487580360
0.638343400 0.418850490 0.323139280
0.666349490 0.403346700 0.475352410
0.520194550 0.290641340 0.382828590
0.553715640 0.365682820 0.270602680
0.520354310 0.417997510 0.554222900
0.539596010 0.298987200 0.556712550
0.598568840 0.435901660 0.647167350
0.619588120 0.358215390 0.645760300
0.621502690 0.271058710 0.268145310
0.606392550 0.222059130 0.353408470
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)
0.22415951 0.52521739 0.34073819
0.27624273 0.39500342 0.29215921
0.14603979 0.45397387 0.24206552
0.64180370 0.64295238 0.47202467
0.54713047 0.58349080 0.48963221
0.58609863 0.77740785 0.47161175
0.27788991 0.48816639 0.29879594
0.17755499 0.53370851 0.25989781
0.36852258 0.53743915 0.37425733
0.45468882 0.47167135 0.36546866
0.38316038 0.41903449 0.50043455
0.60141630 0.57921912 0.43055576
0.63458236 0.72865693 0.42625476
0.62723148 0.42340701 0.42022911
0.56190782 0.32256983 0.34996629
0.55701668 0.36835502 0.54546559
0.29067372 0.52097325 0.20090881
0.31694671 0.50939855 0.37065644
0.20204225 0.55992095 0.16570644
0.14211872 0.59466495 0.28700119
0.59291083 0.58643581 0.32134487
0.61860294 0.50174205 0.44768530
0.62952322 0.71649738 0.31617642
0.68181182 0.77065359 0.44171355
0.40209009 0.47233672 0.41429743
0.35448681 0.45799910 0.58631152
0.46743071 0.55545590 0.36072423
0.58138931 0.37195703 0.43872971
0.59271373 0.38705137 0.63190954
0.59687694 0.25994435 0.31238904
0.21265018 0.49660602 0.39927624
0.23214088 0.57601315 0.36490380
0.26523367 0.54141895 0.17036537
0.27104753 0.37196374 0.35794787
0.30794114 0.37594280 0.26536626
0.24947198 0.37798769 0.24740530
0.11950008 0.46019634 0.19204758
0.13047995 0.43632148 0.30428479
0.16838495 0.41407186 0.21851118
0.18347416 0.58271086 0.12242915
0.11381469 0.58218027 0.31308884
0.38478661 0.55690761 0.28411571
0.36876474 0.59642387 0.43645266
0.48206017 0.42658686 0.42304360
0.45892087 0.44611233 0.27074564
0.35178612 0.36937149 0.46031887
0.42346904 0.38586259 0.53883590
0.32296302 0.47469073 0.57427316
0.37083368 0.48874247 0.62949691
0.49627160 0.56585748 0.32581330
0.46321184 0.57956589 0.42057958
0.63322785 0.64215569 0.54369044
0.67642802 0.62520865 0.46099046
0.60493278 0.62639087 0.29331657
0.54826879 0.58090630 0.56400945
0.53300767 0.53750659 0.45840848
0.52866183 0.62858943 0.46896759
0.58536709 0.82782212 0.44219093
0.58812887 0.78320521 0.54447952
0.55392707 0.75355762 0.45641792
0.63718588 0.75379037 0.27800301
0.68166557 0.80459021 0.48758036
0.63834340 0.41885049 0.32313928
0.66634949 0.40334670 0.47535241
0.52019455 0.29064134 0.38282859
0.55371564 0.36568282 0.27060268
0.52035431 0.41799751 0.55422290
0.53959601 0.29898720 0.55671255
0.59856884 0.43590166 0.64716735
0.61958812 0.35821539 0.64576030
0.62150269 0.27105871 0.26814531
0.60639255 0.22205913 0.35340847
position of ions in cartesian coordinates (Angst):
6.72478530 10.50434780 5.11107285
8.28728190 7.90006840 4.38238815
4.38119370 9.07947740 3.63098280
19.25411100 12.85904760 7.08037005
16.41391410 11.66981600 7.34448315
17.58295890 15.54815700 7.07417625
8.33669730 9.76332780 4.48193910
5.32664970 10.67417020 3.89846715
11.05567740 10.74878300 5.61385995
13.64066460 9.43342700 5.48202990
11.49481140 8.38068980 7.50651825
18.04248900 11.58438240 6.45833640
19.03747080 14.57313860 6.39382140
18.81694440 8.46814020 6.30343665
16.85723460 6.45139660 5.24949435
16.71050040 7.36710040 8.18198385
8.72021160 10.41946500 3.01363215
9.50840130 10.18797100 5.55984660
6.06126750 11.19841900 2.48559660
4.26356160 11.89329900 4.30501785
17.78732490 11.72871620 4.82017305
18.55808820 10.03484100 6.71527950
18.88569660 14.32994760 4.74264630
20.45435460 15.41307180 6.62570325
12.06270270 9.44673440 6.21446145
10.63460430 9.15998200 8.79467280
14.02292130 11.10911800 5.41086345
17.44167930 7.43914060 6.58094565
17.78141190 7.74102740 9.47864310
17.90630820 5.19888700 4.68583560
6.37950540 9.93212040 5.98914360
6.96422640 11.52026300 5.47355700
7.95701010 10.82837900 2.55548055
8.13142590 7.43927480 5.36921805
9.23823420 7.51885600 3.98049390
7.48415940 7.55975380 3.71107950
3.58500240 9.20392680 2.88071370
3.91439850 8.72642960 4.56427185
5.05154850 8.28143720 3.27766770
5.50422480 11.65421720 1.83643725
3.41444070 11.64360540 4.69633260
11.54359830 11.13815220 4.26173565
11.06294220 11.92847740 6.54678990
14.46180510 8.53173720 6.34565400
13.76762610 8.92224660 4.06118460
10.55358360 7.38742980 6.90478305
12.70407120 7.71725180 8.08253850
9.68889060 9.49381460 8.61409740
11.12501040 9.77484940 9.44245365
14.88814800 11.31714960 4.88719950
13.89635520 11.59131780 6.30869370
18.99683550 12.84311380 8.15535660
20.29284060 12.50417300 6.91485690
18.14798340 12.52781740 4.39974855
16.44806370 11.61812600 8.46014175
15.99023010 10.75013180 6.87612720
15.85985490 12.57178860 7.03451385
17.56101270 16.55644240 6.63286395
17.64386610 15.66410420 8.16719280
16.61781210 15.07115240 6.84626880
19.11557640 15.07580740 4.17004515
20.44996710 16.09180420 7.31370540
19.15030200 8.37700980 4.84708920
19.99048470 8.06693400 7.13028615
15.60583650 5.81282680 5.74242885
16.61146920 7.31365640 4.05904020
15.61062930 8.35995020 8.31334350
16.18788030 5.97974400 8.35068825
17.95706520 8.71803320 9.70751025
18.58764360 7.16430780 9.68640450
18.64508070 5.42117420 4.02217965
18.19177650 4.44118260 5.30112705
--------------------------------------------------------------------------------------------------------
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 563057. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8025. 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 2421
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) : 0.1449041E+04 (-0.4424050E+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 = 15502.58932683
-Hartree energ DENC = -21020.32094533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33901338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01918119
eigenvalues EBANDS = -1103.43581882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.04070943 eV
energy without entropy = 1449.02152824 energy(sigma->0) = 1449.03431570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1210937E+04 (-0.1136997E+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 = 15502.58932683
-Hartree energ DENC = -21020.32094533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33901338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01885495
eigenvalues EBANDS = -2314.37277476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.10342725 eV
energy without entropy = 238.08457230 energy(sigma->0) = 238.09714227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5992835E+03 (-0.5950381E+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 = 15502.58932683
-Hartree energ DENC = -21020.32094533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33901338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02695569
eigenvalues EBANDS = -2913.66433464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.18003188 eV
energy without entropy = -361.20698757 energy(sigma->0) = -361.18901711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7119447E+02 (-0.7095121E+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 = 15502.58932683
-Hartree energ DENC = -21020.32094533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33901338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02039253
eigenvalues EBANDS = -2984.85224425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.37450466 eV
energy without entropy = -432.39489719 energy(sigma->0) = -432.38130217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1617594E+01 (-0.1614490E+01)
number of electron 184.0000033 magnetization
augmentation part 8.2789147 magnetization
Broyden mixing:
rms(total) = 0.42543E+01 rms(broyden)= 0.42519E+01
rms(prec ) = 0.44138E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21020.32094533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33901338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02074939
eigenvalues EBANDS = -2986.47019508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.99209863 eV
energy without entropy = -434.01284802 energy(sigma->0) = -433.99901509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4556010E+02 (-0.1482976E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3796244 magnetization
Broyden mixing:
rms(total) = 0.20765E+01 rms(broyden)= 0.20758E+01
rms(prec ) = 0.21144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21447.87567857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.49912905
PAW double counting = 10117.40199872 -9971.90495637
entropy T*S EENTRO = 0.04094667
eigenvalues EBANDS = -2533.42447456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43200262 eV
energy without entropy = -388.47294929 energy(sigma->0) = -388.44565151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3390810E+01 (-0.1268939E+01)
number of electron 184.0000031 magnetization
augmentation part 6.0963261 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21589.49010455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54289662
PAW double counting = 14998.55538066 -14853.77008165
entropy T*S EENTRO = 0.03083726
eigenvalues EBANDS = -2395.74115329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04119254 eV
energy without entropy = -385.07202980 energy(sigma->0) = -385.05147163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1459482E+01 (-0.2165869E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1855301 magnetization
Broyden mixing:
rms(total) = 0.43064E+00 rms(broyden)= 0.43058E+00
rms(prec ) = 0.45028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.2521 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21664.58717415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53432284
PAW double counting = 17240.47245676 -17095.90858419
entropy T*S EENTRO = 0.04405945
eigenvalues EBANDS = -2322.96782370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58171057 eV
energy without entropy = -383.62577003 energy(sigma->0) = -383.59639706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5459802E+00 (-0.9611198E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1654727 magnetization
Broyden mixing:
rms(total) = 0.10515E+00 rms(broyden)= 0.10504E+00
rms(prec ) = 0.12524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
2.3092 1.0251 1.0251 0.9967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21747.42390171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54045654
PAW double counting = 18878.55219809 -18734.27964242
entropy T*S EENTRO = 0.03052935
eigenvalues EBANDS = -2243.28640266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03573040 eV
energy without entropy = -383.06625974 energy(sigma->0) = -383.04590684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6776759E-01 (-0.1689683E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1506579 magnetization
Broyden mixing:
rms(total) = 0.89614E-01 rms(broyden)= 0.89537E-01
rms(prec ) = 0.10598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.2968 1.1832 0.9531 0.9057 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21769.32873276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17855633
PAW double counting = 18987.92588213 -18843.63589083
entropy T*S EENTRO = 0.04471629
eigenvalues EBANDS = -2221.98352640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96796281 eV
energy without entropy = -383.01267910 energy(sigma->0) = -382.98286824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2834940E-01 (-0.1157901E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1498690 magnetization
Broyden mixing:
rms(total) = 0.65588E-01 rms(broyden)= 0.65502E-01
rms(prec ) = 0.81207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.1641 1.6581 1.0966 1.0966 0.7022 0.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21779.38298497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33785847
PAW double counting = 18986.88168470 -18842.55095182
entropy T*S EENTRO = 0.04964227
eigenvalues EBANDS = -2212.10589447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93961340 eV
energy without entropy = -382.98925567 energy(sigma->0) = -382.95616083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2326167E-01 (-0.6541872E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1477866 magnetization
Broyden mixing:
rms(total) = 0.70988E-01 rms(broyden)= 0.70892E-01
rms(prec ) = 0.84492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.0361 2.0361 1.0680 1.0680 0.7726 0.7726 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21796.16347117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60098150
PAW double counting = 18966.61432695 -18822.22557184
entropy T*S EENTRO = 0.05030669
eigenvalues EBANDS = -2195.62395627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91635173 eV
energy without entropy = -382.96665842 energy(sigma->0) = -382.93312063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.7707395E-02 (-0.1257856E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1490457 magnetization
Broyden mixing:
rms(total) = 0.51060E-01 rms(broyden)= 0.50794E-01
rms(prec ) = 0.63861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.4365 2.4365 1.1046 1.1046 0.8812 0.6344 0.5499 0.5499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21804.29485808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73716377
PAW double counting = 18962.95215170 -18818.55012043
entropy T*S EENTRO = 0.05703492
eigenvalues EBANDS = -2187.64104864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90864434 eV
energy without entropy = -382.96567925 energy(sigma->0) = -382.92765598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1066510E-01 (-0.3421965E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1446564 magnetization
Broyden mixing:
rms(total) = 0.47715E-01 rms(broyden)= 0.47578E-01
rms(prec ) = 0.56856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.5099 2.5099 1.0911 1.0911 0.7415 0.7415 0.5987 0.5987 0.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21821.12749861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01281987
PAW double counting = 18960.41292656 -18815.97646292
entropy T*S EENTRO = 0.04872271
eigenvalues EBANDS = -2171.09951927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89797924 eV
energy without entropy = -382.94670195 energy(sigma->0) = -382.91422014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1453580E-02 (-0.1358019E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1439463 magnetization
Broyden mixing:
rms(total) = 0.36318E-01 rms(broyden)= 0.36249E-01
rms(prec ) = 0.44640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.8689 2.6205 1.1028 1.1028 0.9554 0.9554 0.7293 0.4705 0.4705 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21824.85127727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05710236
PAW double counting = 18954.55260914 -18810.10901377
entropy T*S EENTRO = 0.05062384
eigenvalues EBANDS = -2167.42760238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89652566 eV
energy without entropy = -382.94714950 energy(sigma->0) = -382.91340027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4288270E-02 (-0.1749199E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1437170 magnetization
Broyden mixing:
rms(total) = 0.19237E-01 rms(broyden)= 0.19089E-01
rms(prec ) = 0.24967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
3.2884 2.5382 1.1748 1.1748 0.9838 0.9838 0.9725 0.5784 0.5784 0.3960
0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21838.18453664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20979985
PAW double counting = 18935.93786402 -18791.47874116
entropy T*S EENTRO = 0.05356517
eigenvalues EBANDS = -2154.26979759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90081393 eV
energy without entropy = -382.95437910 energy(sigma->0) = -382.91866899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6153798E-02 (-0.3661825E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1423842 magnetization
Broyden mixing:
rms(total) = 0.10077E-01 rms(broyden)= 0.10066E-01
rms(prec ) = 0.15059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
3.7965 2.4255 1.6275 1.0527 1.0527 1.2221 1.2221 0.8719 0.5723 0.5723
0.3942 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21844.68251819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26415910
PAW double counting = 18923.71268010 -18779.24839530
entropy T*S EENTRO = 0.05199048
eigenvalues EBANDS = -2147.83591635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90696773 eV
energy without entropy = -382.95895821 energy(sigma->0) = -382.92429789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1416706E-01 (-0.3917248E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1419455 magnetization
Broyden mixing:
rms(total) = 0.11414E-01 rms(broyden)= 0.11391E-01
rms(prec ) = 0.13725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
5.1492 2.5475 2.3304 1.0116 1.0116 1.1062 1.1062 0.9483 0.9483 0.5692
0.5692 0.3949 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21854.33627555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32461979
PAW double counting = 18915.26536982 -18770.79785012
entropy T*S EENTRO = 0.05098573
eigenvalues EBANDS = -2138.25901688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92113478 eV
energy without entropy = -382.97212051 energy(sigma->0) = -382.93813003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6859087E-02 (-0.2150719E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1427062 magnetization
Broyden mixing:
rms(total) = 0.68057E-02 rms(broyden)= 0.67779E-02
rms(prec ) = 0.81276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
5.4518 2.4767 2.4767 1.0408 1.0408 1.1529 1.1529 1.0158 0.8001 0.8001
0.5741 0.5741 0.3957 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21859.31123665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34272643
PAW double counting = 18905.08418167 -18760.61341162
entropy T*S EENTRO = 0.05233423
eigenvalues EBANDS = -2133.31362035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92799387 eV
energy without entropy = -382.98032810 energy(sigma->0) = -382.94543861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4594087E-02 (-0.5457386E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1423408 magnetization
Broyden mixing:
rms(total) = 0.61418E-02 rms(broyden)= 0.61380E-02
rms(prec ) = 0.71573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
5.7304 2.5802 2.5802 1.3448 1.3448 1.1051 1.0416 1.0416 0.8668 0.8668
0.8082 0.5686 0.5686 0.3953 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21860.39221252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34607451
PAW double counting = 18909.42260817 -18764.95285352
entropy T*S EENTRO = 0.05224469
eigenvalues EBANDS = -2132.23948170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93258796 eV
energy without entropy = -382.98483264 energy(sigma->0) = -382.95000285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6472028E-02 (-0.3496846E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1421257 magnetization
Broyden mixing:
rms(total) = 0.54096E-02 rms(broyden)= 0.54092E-02
rms(prec ) = 0.62316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
6.6533 3.1410 2.4070 1.8167 1.2678 1.2678 0.9417 0.9417 0.9463 0.9463
0.8607 0.8607 0.5710 0.5710 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21861.42615064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33975080
PAW double counting = 18917.56258992 -18773.09352471
entropy T*S EENTRO = 0.05232684
eigenvalues EBANDS = -2131.20508462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93905998 eV
energy without entropy = -382.99138682 energy(sigma->0) = -382.95650226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4686596E-02 (-0.4504286E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1419741 magnetization
Broyden mixing:
rms(total) = 0.32043E-02 rms(broyden)= 0.31754E-02
rms(prec ) = 0.36805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
6.8827 3.2750 2.2918 2.1299 1.2123 1.2123 1.0877 1.0877 0.9202 0.9202
0.8989 0.8531 0.8531 0.5710 0.5710 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.22041028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33008959
PAW double counting = 18920.75662939 -18776.28659302
entropy T*S EENTRO = 0.05159249
eigenvalues EBANDS = -2130.40608716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94374658 eV
energy without entropy = -382.99533907 energy(sigma->0) = -382.96094408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1814484E-02 (-0.9898598E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1419520 magnetization
Broyden mixing:
rms(total) = 0.24978E-02 rms(broyden)= 0.24968E-02
rms(prec ) = 0.28391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
7.3120 3.6399 2.3312 2.3312 1.3943 1.3943 0.9399 0.9399 1.0837 1.0837
0.8742 0.8742 0.8447 0.8447 0.5708 0.5708 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.41772026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32780855
PAW double counting = 18921.00012704 -18776.52983241
entropy T*S EENTRO = 0.05168802
eigenvalues EBANDS = -2130.20866442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94556106 eV
energy without entropy = -382.99724908 energy(sigma->0) = -382.96279040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1693630E-02 (-0.8599081E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1419651 magnetization
Broyden mixing:
rms(total) = 0.12704E-02 rms(broyden)= 0.12676E-02
rms(prec ) = 0.14610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
7.5210 3.8175 2.4155 2.4155 1.4529 1.4529 0.9511 0.9511 0.9307 0.9307
1.0473 1.0473 1.0002 0.7993 0.7993 0.5708 0.5708 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.58606434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32406826
PAW double counting = 18921.09249912 -18776.62210219
entropy T*S EENTRO = 0.05182644
eigenvalues EBANDS = -2130.03851440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94725469 eV
energy without entropy = -382.99908113 energy(sigma->0) = -382.96453017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5884284E-03 (-0.1174474E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1419429 magnetization
Broyden mixing:
rms(total) = 0.80175E-03 rms(broyden)= 0.80122E-03
rms(prec ) = 0.96345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
8.0819 4.6435 2.5492 2.5492 1.5914 1.5914 0.9604 0.9604 1.2160 1.1183
1.1183 0.9791 0.9791 0.8902 0.8228 0.8228 0.5709 0.5709 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.65936872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32331467
PAW double counting = 18920.59277798 -18776.12237237
entropy T*S EENTRO = 0.05182150
eigenvalues EBANDS = -2129.96504860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94784312 eV
energy without entropy = -382.99966462 energy(sigma->0) = -382.96511695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8184233E-03 (-0.4932277E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1419697 magnetization
Broyden mixing:
rms(total) = 0.38686E-03 rms(broyden)= 0.38392E-03
rms(prec ) = 0.47253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6428
8.1460 5.0140 2.5770 2.5770 1.7914 1.4125 1.4125 0.9778 0.9778 1.1277
1.1277 0.9988 0.9988 0.8735 0.8735 0.8398 0.8398 0.5709 0.5709 0.3954
0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.74247167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32229539
PAW double counting = 18920.32945032 -18775.85925846
entropy T*S EENTRO = 0.05187347
eigenvalues EBANDS = -2129.88158302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94866155 eV
energy without entropy = -383.00053501 energy(sigma->0) = -382.96595270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1643049E-03 (-0.4042895E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1419497 magnetization
Broyden mixing:
rms(total) = 0.41918E-03 rms(broyden)= 0.41879E-03
rms(prec ) = 0.48962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
8.2614 5.1314 2.6570 2.6570 1.9049 1.4715 1.4715 0.9715 0.9715 1.1656
1.1656 1.0406 1.0406 1.0791 0.8512 0.8512 0.8160 0.8160 0.5709 0.5709
0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.76354476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32272864
PAW double counting = 18920.37111673 -18775.90105491
entropy T*S EENTRO = 0.05188298
eigenvalues EBANDS = -2129.86098696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94882585 eV
energy without entropy = -383.00070884 energy(sigma->0) = -382.96612018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1330911E-03 (-0.5685831E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1419220 magnetization
Broyden mixing:
rms(total) = 0.65988E-03 rms(broyden)= 0.65960E-03
rms(prec ) = 0.73034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
8.4164 5.5690 3.0841 2.3744 2.3744 1.2569 1.2569 1.3678 1.3678 0.9821
0.9821 1.1084 1.1084 0.9779 0.9779 0.9103 0.9103 0.8116 0.8116 0.5709
0.5709 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.78302773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32271133
PAW double counting = 18919.87715232 -18775.40706236
entropy T*S EENTRO = 0.05189162
eigenvalues EBANDS = -2129.84165655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94895894 eV
energy without entropy = -383.00085057 energy(sigma->0) = -382.96625615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9065547E-04 (-0.3058115E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1419277 magnetization
Broyden mixing:
rms(total) = 0.27429E-03 rms(broyden)= 0.27322E-03
rms(prec ) = 0.30148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
8.5354 5.7419 3.2776 2.5239 2.5239 1.2564 1.2564 1.3388 1.3388 1.2603
1.2603 0.9885 0.9885 0.9734 0.9734 0.3954 0.3954 0.5709 0.5709 0.8554
0.8554 0.9338 0.8106 0.8106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.78746260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32236546
PAW double counting = 18919.53885410 -18775.06868629
entropy T*S EENTRO = 0.05184790
eigenvalues EBANDS = -2129.83700060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94904960 eV
energy without entropy = -383.00089749 energy(sigma->0) = -382.96633223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3674706E-04 (-0.2748383E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1419700 magnetization
Broyden mixing:
rms(total) = 0.21525E-03 rms(broyden)= 0.21476E-03
rms(prec ) = 0.23437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
8.6129 6.0182 3.5866 2.5109 2.4534 1.7923 1.4289 1.4289 1.0536 1.0536
0.9797 0.9797 1.0036 1.0036 1.0323 1.0323 0.9434 0.9434 0.9253 0.8449
0.8449 0.5709 0.5709 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.79126840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32216634
PAW double counting = 18919.52193312 -18775.05173654
entropy T*S EENTRO = 0.05184057
eigenvalues EBANDS = -2129.83305387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94908634 eV
energy without entropy = -383.00092692 energy(sigma->0) = -382.96636653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1982669E-04 (-0.9129825E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1419589 magnetization
Broyden mixing:
rms(total) = 0.19112E-03 rms(broyden)= 0.19084E-03
rms(prec ) = 0.21260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
8.6532 6.3803 3.8753 2.5173 2.5173 2.0603 1.5039 1.5039 1.1662 1.1662
0.9799 0.9799 1.2348 1.2348 0.3954 0.3954 0.5709 0.5709 0.9910 0.9910
0.8960 0.8960 0.8178 0.8178 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.79822560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32234371
PAW double counting = 18919.66166729 -18775.19150233
entropy T*S EENTRO = 0.05183488
eigenvalues EBANDS = -2129.82625655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94910617 eV
energy without entropy = -383.00094105 energy(sigma->0) = -382.96638446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1677450E-04 (-0.9591998E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1419324 magnetization
Broyden mixing:
rms(total) = 0.12809E-03 rms(broyden)= 0.12780E-03
rms(prec ) = 0.13925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
8.6628 6.4602 3.9160 2.4581 2.4581 2.1682 1.5129 1.5129 1.1229 1.1229
1.2168 1.2168 0.9754 0.9754 1.0234 1.0234 0.3954 0.3954 0.5709 0.5709
0.8818 0.8818 0.8774 0.8774 0.8051 0.8051 0.6972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.80725086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32255593
PAW double counting = 18919.84879668 -18775.37868373
entropy T*S EENTRO = 0.05184808
eigenvalues EBANDS = -2129.81742147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94912294 eV
energy without entropy = -383.00097102 energy(sigma->0) = -382.96640564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3619458E-05 (-0.2718985E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1419324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15502.58932683
-Hartree energ DENC = -21862.80795427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32251893
PAW double counting = 18919.83641980 -18775.36628831
entropy T*S EENTRO = 0.05185112
eigenvalues EBANDS = -2129.81670626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94912656 eV
energy without entropy = -383.00097768 energy(sigma->0) = -382.96641027
--------------------------------------------------------------------------------------------------------
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 -57.5292 2 -57.3926 3 -57.9360 4 -57.7109 5 -57.6041
6 -58.1231 7 -93.0023 8 -93.4767 9 -92.9910 10 -92.7318
11 -92.7862 12 -93.1728 13 -93.6492 14 -93.0871 15 -92.7795
16 -92.7217 17 -79.3336 18 -79.6556 19 -80.3947 20 -80.2052
21 -79.5760 22 -79.7439 23 -80.5376 24 -80.3241 25 -71.9005
26 -72.1818 27 -72.2789 28 -71.8946 29 -72.1128 30 -72.2575
31 -41.6643 32 -41.5644 33 -43.3875 34 -41.1903 35 -41.1473
36 -41.2520 37 -41.7323 38 -41.7698 39 -41.7036 40 -44.7312
41 -44.6692 42 -39.6483 43 -39.7442 44 -39.7211 45 -39.7001
46 -39.6871 47 -39.7903 48 -42.8610 49 -42.8884 50 -42.8086
51 -42.9766 52 -41.8758 53 -41.6985 54 -43.7075 55 -41.3622
56 -41.3628 57 -41.4943 58 -41.9064 59 -41.9197 60 -41.8655
61 -44.8857 62 -44.8000 63 -39.8658 64 -39.7649 65 -39.8155
66 -39.7902 67 -39.6800 68 -39.7513 69 -42.8560 70 -42.9129
71 -42.9713 72 -42.9992
E-fermi : -5.1269 XC(G=0): -1.0190 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1168 2.00000
2 -24.9731 2.00000
3 -24.5816 2.00000
4 -24.4188 2.00000
5 -24.1703 2.00000
6 -24.0421 2.00000
7 -23.6222 2.00000
8 -23.5069 2.00000
9 -20.5921 2.00000
10 -20.4546 2.00000
11 -20.2757 2.00000
12 -20.2729 2.00000
13 -19.4872 2.00000
14 -19.4063 2.00000
15 -17.3719 2.00000
16 -17.1968 2.00000
17 -16.8954 2.00000
18 -16.6678 2.00000
19 -16.4027 2.00000
20 -16.2457 2.00000
21 -13.7207 2.00000
22 -13.5538 2.00000
23 -13.3850 2.00000
24 -13.1631 2.00000
25 -12.7448 2.00000
26 -12.7169 2.00000
27 -12.5837 2.00000
28 -12.4732 2.00000
29 -12.2898 2.00000
30 -12.0716 2.00000
31 -11.7321 2.00000
32 -11.6619 2.00000
33 -11.4292 2.00000
34 -11.3873 2.00000
35 -11.3019 2.00000
36 -11.2936 2.00000
37 -10.5069 2.00000
38 -10.4755 2.00000
39 -10.3585 2.00000
40 -10.1450 2.00000
41 -10.0939 2.00000
42 -9.9455 2.00000
43 -9.8937 2.00000
44 -9.7519 2.00000
45 -9.7384 2.00000
46 -9.6565 2.00000
47 -9.5460 2.00000
48 -9.5215 2.00000
49 -9.4864 2.00000
50 -9.3826 2.00000
51 -9.2589 2.00000
52 -9.1911 2.00000
53 -9.1022 2.00000
54 -9.0450 2.00000
55 -9.0253 2.00000
56 -8.8739 2.00000
57 -8.8257 2.00000
58 -8.6589 2.00000
59 -8.6067 2.00000
60 -8.5814 2.00000
61 -8.4912 2.00000
62 -8.3203 2.00000
63 -8.2073 2.00000
64 -8.1580 2.00000
65 -8.1353 2.00000
66 -8.0175 2.00000
67 -7.9512 2.00000
68 -7.8939 2.00000
69 -7.8240 2.00000
70 -7.7505 2.00000
71 -7.5244 2.00000
72 -7.4243 2.00000
73 -7.4159 2.00000
74 -7.3243 2.00000
75 -7.1679 2.00000
76 -7.1097 2.00000
77 -7.0430 2.00000
78 -6.9906 2.00000
79 -6.8829 2.00000
80 -6.8072 2.00000
81 -6.8032 2.00000
82 -6.6692 2.00000
83 -6.5900 2.00000
84 -6.4979 2.00000
85 -6.0644 2.00000
86 -5.9980 2.00000
87 -5.8909 2.00000
88 -5.7782 2.00004
89 -5.3975 2.06670
90 -5.3404 2.06157
91 -5.2972 2.00401
92 -5.2533 1.86768
93 -0.8513 -0.00000
94 -0.7350 -0.00000
95 -0.4038 -0.00000
96 -0.2612 -0.00000
97 -0.1878 -0.00000
98 -0.1151 -0.00000
99 -0.0165 -0.00000
100 -0.0131 -0.00000
101 0.1581 -0.00000
102 0.2185 0.00000
103 0.2695 0.00000
104 0.3363 0.00000
105 0.3899 0.00000
106 0.4081 0.00000
107 0.5204 0.00000
108 0.5580 0.00000
109 0.5742 0.00000
110 0.6222 0.00000
111 0.6591 0.00000
112 0.6891 0.00000
113 0.7012 0.00000
114 0.7204 0.00000
115 0.7662 0.00000
116 0.7915 0.00000
117 0.8194 0.00000
118 0.8305 0.00000
119 0.8554 0.00000
120 0.8909 0.00000
121 0.9110 0.00000
122 0.9402 0.00000
123 0.9805 0.00000
124 1.0449 0.00000
125 1.0658 0.00000
126 1.0924 0.00000
127 1.1183 0.00000
128 1.1398 0.00000
129 1.1652 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.005 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.642 0.003
0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.628
total augmentation occupancy for first ion, spin component: 1
7.268 -3.082 0.096 0.199 -0.033 0.015 0.031 -0.006
-3.082 1.334 -0.073 -0.158 0.034 -0.008 -0.017 0.004
0.096 -0.073 1.591 -0.001 -0.006 0.137 -0.003 0.005
0.199 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.033 0.034 -0.006 0.002 1.606 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 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 4697.06461 4820.71270 5984.79943 695.42761 -487.56914 1146.90853
Hartree 6656.67519 6942.42457 8263.71106 619.48351 -422.33665 1121.50933
E(xc) -723.70986 -724.18097 -723.91406 0.14014 -0.28472 -0.13025
Local -13342.60519-13751.86766-16219.72556 -1313.12778 889.67071 -2275.57169
n-local -65.32529 -61.44740 -64.04936 -0.81914 0.68166 -1.77579
augment 10.89049 10.16867 9.99062 -0.22631 1.37012 0.07106
Kinetic 2747.26053 2740.48354 2722.57196 1.11640 17.45885 11.82792
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9867697 -10.9438011 -13.8531570 1.9944316 -1.0091832 2.8391086
in kB -1.2437827 -1.9482122 -2.4661349 0.3550481 -0.1796545 0.5054173
external PRESSURE = -1.8860433 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.312E+02 -.107E+03 -.106E+03 0.298E+02 0.103E+03 -.123E+01 0.135E+01 0.324E+01 -.331E-04 -.385E-04 0.522E-04
0.657E+02 0.185E+03 0.283E+02 -.653E+02 -.182E+03 -.280E+02 -.351E+00 -.304E+01 -.313E+00 0.425E-05 -.681E-04 -.780E-05
0.161E+03 0.112E+03 0.254E+02 -.159E+03 -.110E+03 -.251E+02 -.169E+01 -.261E+01 -.244E+00 -.220E-04 0.218E-04 0.204E-05
-.158E+03 -.319E+02 -.983E+02 0.157E+03 0.325E+02 0.955E+02 0.114E+01 -.954E+00 0.278E+01 -.713E-05 -.157E-04 -.814E-04
0.537E+02 -.742E+02 -.126E+03 -.515E+02 0.742E+02 0.125E+03 -.201E+01 -.118E+00 0.329E+00 0.115E-03 0.408E-05 -.134E-04
0.503E+02 -.153E+03 -.618E+02 -.483E+02 0.152E+03 0.606E+02 -.196E+01 0.167E+01 0.114E+01 0.229E-04 -.759E-04 0.634E-04
0.938E+02 0.573E+02 0.225E+01 -.959E+02 -.590E+02 -.346E+01 0.199E+01 0.160E+01 0.119E+01 0.182E-03 0.323E-04 0.257E-03
0.124E+03 0.230E+02 -.206E+02 -.124E+03 -.259E+02 0.224E+02 0.447E-01 0.287E+01 -.181E+01 -.683E-04 -.250E-04 0.400E-04
-.465E+01 -.161E+03 0.205E+02 0.605E+01 0.162E+03 -.223E+02 -.138E+01 -.169E+01 0.185E+01 -.438E-03 0.317E-04 -.177E-04
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0.425E+02 0.110E+03 0.941E+02 -.443E+02 -.110E+03 -.957E+02 0.190E+01 0.481E+00 0.168E+01 0.670E-03 -.492E-03 -.573E-04
0.571E+02 0.122E+03 -.106E+03 -.587E+02 -.122E+03 0.108E+03 0.169E+01 -.109E+00 -.204E+01 -.317E-03 -.275E-03 -.122E-02
-.721E+02 -.632E+02 0.266E+03 0.108E+03 0.601E+02 -.277E+03 -.361E+02 0.301E+01 0.105E+02 0.255E-04 -.411E-04 -.126E-03
0.968E+02 -.601E+02 -.112E+03 -.104E+03 0.578E+02 0.130E+03 0.723E+01 0.242E+01 -.184E+02 -.320E-03 -.806E-04 0.192E-03
0.750E+02 -.113E+03 0.244E+03 -.411E+02 0.105E+03 -.242E+03 -.339E+02 0.837E+01 -.187E+01 -.342E-05 -.111E-03 -.966E-04
0.244E+03 -.228E+03 -.520E+02 -.228E+03 0.262E+03 0.434E+02 -.158E+02 -.332E+02 0.857E+01 -.417E-04 -.350E-04 0.133E-03
-.341E+02 0.733E+01 0.291E+03 0.161E+02 -.361E+02 -.305E+03 0.178E+02 0.285E+02 0.140E+02 0.130E-03 -.178E-03 -.169E-03
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0.172E+02 0.669E+02 -.185E+02 -.178E+02 -.689E+02 0.197E+02 0.482E+00 0.198E+01 -.120E+01 -.688E-05 -.200E-03 -.114E-04
0.105E+03 0.414E+02 -.210E+03 -.104E+03 -.568E+02 0.213E+03 -.852E+00 0.153E+02 -.395E+01 -.148E-03 0.112E-03 0.189E-03
0.280E+02 -.140E+03 0.994E+02 -.415E+02 0.141E+03 -.110E+03 0.138E+02 -.149E+01 0.101E+02 0.405E-03 0.127E-03 -.708E-04
-.581E+02 0.137E+03 0.285E+01 0.569E+02 -.138E+03 -.248E+01 0.127E+01 0.666E+00 -.408E+00 0.200E-03 -.587E-03 -.837E-03
-.839E+02 0.852E+02 -.216E+03 0.709E+02 -.904E+02 0.221E+03 0.128E+02 0.534E+01 -.531E+01 0.354E-03 -.228E-05 -.760E-03
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0.460E+02 0.279E+02 -.721E+02 -.476E+02 -.306E+02 0.763E+02 0.161E+01 0.269E+01 -.422E+01 -.155E-04 -.651E-05 0.362E-04
0.113E+02 -.741E+02 -.428E+02 -.101E+02 0.789E+02 0.446E+02 -.115E+01 -.484E+01 -.178E+01 -.469E-05 -.796E-06 0.275E-04
0.474E+02 -.469E+02 0.779E+02 -.535E+02 0.504E+02 -.818E+02 0.614E+01 -.341E+01 0.393E+01 -.261E-04 0.755E-05 -.391E-04
0.287E+02 0.637E+02 -.495E+02 -.294E+02 -.660E+02 0.543E+02 0.721E+00 0.230E+01 -.482E+01 0.232E-05 -.296E-04 0.253E-04
-.338E+02 0.606E+02 0.343E+02 0.385E+02 -.625E+02 -.362E+02 -.466E+01 0.190E+01 0.197E+01 0.274E-04 -.410E-04 -.130E-04
0.513E+02 0.586E+02 0.414E+02 -.552E+02 -.603E+02 -.447E+02 0.386E+01 0.171E+01 0.327E+01 -.790E-05 -.274E-04 -.211E-04
0.734E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.506E+02 0.388E+01 -.554E+00 0.366E+01 0.588E-05 0.192E-07 0.423E-07
0.583E+02 0.406E+02 -.475E+02 -.606E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.508E-05 0.108E-04 0.111E-04
0.467E+01 0.678E+02 0.278E+02 -.143E+01 -.718E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 -.536E-05 0.596E-05 -.714E-05
0.662E+02 -.598E+02 0.937E+02 -.709E+02 0.639E+02 -.994E+02 0.462E+01 -.398E+01 0.569E+01 -.858E-05 -.772E-05 -.339E-04
0.115E+03 0.587E+00 -.452E+02 -.122E+03 -.251E+01 0.486E+02 0.738E+01 0.190E+01 -.339E+01 0.746E-05 -.913E-06 0.221E-04
-.599E+01 -.347E+02 0.508E+02 0.690E+01 0.355E+02 -.537E+02 -.108E+01 -.858E+00 0.287E+01 0.121E-05 0.320E-04 -.576E-04
0.119E+02 -.630E+02 -.291E+02 -.119E+02 0.653E+02 0.309E+02 -.279E-03 -.237E+01 -.186E+01 -.232E-04 0.466E-04 0.319E-04
-.700E+01 0.362E+02 -.106E+02 0.877E+01 -.380E+02 0.123E+02 -.164E+01 0.184E+01 -.178E+01 0.999E-04 -.830E-04 -.454E-07
-.266E+01 0.274E+02 0.573E+02 0.277E+01 -.283E+02 -.598E+02 -.263E+00 0.101E+01 0.278E+01 0.526E-04 -.539E-04 -.571E-04
0.289E+02 0.607E+02 -.308E+01 -.308E+02 -.628E+02 0.194E+01 0.191E+01 0.204E+01 0.125E+01 -.124E-04 -.655E-04 -.128E-04
-.133E+02 0.438E+02 -.343E+02 0.157E+02 -.452E+02 0.354E+02 -.250E+01 0.139E+01 -.120E+01 0.296E-04 -.524E-04 -.309E-05
0.876E+02 -.193E+02 -.264E+02 -.942E+02 0.216E+02 0.252E+02 0.668E+01 -.225E+01 0.123E+01 -.136E-03 0.513E-04 0.501E-06
-.178E+02 -.436E+02 -.792E+02 0.212E+02 0.478E+02 0.838E+02 -.344E+01 -.422E+01 -.463E+01 0.416E-04 0.922E-04 0.953E-04
-.426E+02 -.319E+02 0.624E+02 0.479E+02 0.337E+02 -.656E+02 -.571E+01 -.135E+01 0.365E+01 0.336E-04 0.728E-05 -.275E-04
0.195E+02 -.630E+02 -.590E+02 -.200E+02 0.664E+02 0.647E+02 0.104E+01 -.329E+01 -.610E+01 0.419E-04 0.295E-04 -.595E-05
-.199E+02 -.111E+02 -.854E+02 0.191E+02 0.112E+02 0.906E+02 0.124E+01 0.111E+00 -.509E+01 0.508E-06 0.779E-05 -.768E-05
-.969E+02 0.150E+02 -.740E+01 0.102E+03 -.164E+02 0.679E+01 -.490E+01 0.171E+01 0.775E+00 -.236E-04 -.638E-05 -.200E-04
-.366E+02 -.622E+02 0.836E+02 0.397E+02 0.692E+02 -.874E+02 -.301E+01 -.675E+01 0.377E+01 0.808E-05 -.332E-04 -.269E-04
0.638E+01 -.136E+02 -.858E+02 -.628E+01 0.132E+02 0.903E+02 -.114E+00 0.216E+00 -.515E+01 0.583E-05 0.203E-04 0.646E-05
0.261E+02 0.295E+02 -.242E+01 -.285E+02 -.333E+02 0.917E+00 0.196E+01 0.433E+01 0.221E+01 0.506E-04 -.187E-04 -.950E-05
0.403E+02 -.665E+02 -.810E+01 -.431E+02 0.707E+02 0.669E+01 0.265E+01 -.437E+01 0.149E+01 0.227E-04 0.395E-05 0.101E-04
0.106E+02 -.829E+02 0.142E+02 -.107E+02 0.878E+02 -.164E+02 0.171E+00 -.493E+01 0.213E+01 0.209E-06 -.719E-04 0.350E-04
0.331E+01 -.370E+02 -.735E+02 -.307E+01 0.376E+02 0.788E+02 -.225E+00 -.587E+00 -.534E+01 -.503E-06 -.162E-04 -.416E-05
0.612E+02 -.169E+02 0.279E+00 -.660E+02 0.146E+02 -.140E+01 0.477E+01 0.229E+01 0.111E+01 0.485E-04 0.851E-05 0.201E-04
-.355E+02 -.895E+02 0.882E+02 0.375E+02 0.959E+02 -.934E+02 -.198E+01 -.632E+01 0.512E+01 0.130E-05 -.339E-04 -.350E-04
-.372E+02 -.899E+02 -.731E+02 0.374E+02 0.960E+02 0.791E+02 -.209E+00 -.593E+01 -.592E+01 -.231E-05 -.789E-04 -.345E-04
-.488E+02 0.154E+02 0.527E+02 0.495E+02 -.155E+02 -.557E+02 -.696E+00 0.123E+00 0.298E+01 -.338E-04 -.917E-04 0.112E-04
-.741E+02 0.267E+02 -.191E+02 0.765E+02 -.276E+02 0.208E+02 -.243E+01 0.802E+00 -.173E+01 -.133E-04 -.492E-04 -.107E-03
0.350E+02 0.480E+02 0.169E+01 -.377E+02 -.494E+02 -.696E+00 0.263E+01 0.134E+01 -.991E+00 0.155E-03 -.245E-04 -.534E-04
0.413E+01 0.330E+01 0.552E+02 -.467E+01 -.152E+01 -.577E+02 0.539E+00 -.179E+01 0.248E+01 0.104E-03 -.124E-03 0.730E-04
0.295E+02 -.313E+00 -.332E+02 -.318E+02 0.239E+01 0.335E+02 0.232E+01 -.205E+01 -.279E+00 -.280E-04 -.156E-04 -.117E-03
0.154E+02 0.603E+02 -.259E+02 -.165E+02 -.632E+02 0.263E+02 0.111E+01 0.285E+01 -.375E+00 -.501E-05 -.633E-04 -.169E-03
-.301E+02 -.571E+02 -.570E+02 0.313E+02 0.638E+02 0.587E+02 -.116E+01 -.685E+01 -.168E+01 0.106E-03 0.475E-03 0.436E-04
-.785E+02 0.582E+02 -.464E+02 0.844E+02 -.625E+02 0.480E+02 -.574E+01 0.419E+01 -.157E+01 0.419E-03 -.294E-03 0.386E-05
-.719E+02 0.125E+02 0.655E+02 0.770E+02 -.109E+02 -.703E+02 -.514E+01 -.154E+01 0.477E+01 -.303E-03 -.535E-04 0.289E-03
-.366E+02 0.846E+02 -.323E+02 0.385E+02 -.900E+02 0.366E+02 -.195E+01 0.541E+01 -.430E+01 -.131E-03 0.346E-03 -.239E-03
-----------------------------------------------------------------------------------------------
0.362E+02 -.558E+02 -.300E+02 0.263E-12 -.270E-12 -.568E-13 -.362E+02 0.557E+02 0.300E+02 0.126E-02 -.369E-02 -.398E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72479 10.50435 5.11107 -0.070887 0.008029 -0.019633
8.28728 7.90007 4.38239 -0.016845 -0.016958 -0.014901
4.38119 9.07948 3.63098 -0.012217 -0.002689 -0.008525
19.25411 12.85905 7.08037 -0.234907 -0.348603 0.019160
16.41391 11.66982 7.34448 0.234750 -0.098491 0.049165
17.58296 15.54816 7.07418 0.080225 -0.051893 -0.014254
8.33670 9.76333 4.48194 -0.082132 -0.001261 -0.015472
5.32665 10.67417 3.89847 -0.033101 0.015094 -0.021716
11.05568 10.74878 5.61386 0.020886 -0.070282 -0.002693
13.64066 9.43343 5.48203 -0.301855 -0.435652 -0.069217
11.49481 8.38069 7.50652 -0.001521 0.202313 -0.128153
18.04249 11.58438 6.45834 0.152871 -0.340052 -0.355385
19.03747 14.57314 6.39382 0.150987 -0.189475 0.035892
18.81694 8.46814 6.30344 0.054566 0.006553 0.019174
16.85723 6.45140 5.24949 0.046613 0.041308 0.027635
16.71050 7.36710 8.18198 0.124389 -0.022773 0.093603
8.72021 10.41946 3.01363 0.001359 -0.028494 0.008176
9.50840 10.18797 5.55985 -0.049902 0.082350 0.092506
6.06127 11.19842 2.48560 0.016388 -0.022734 0.047591
4.26356 11.89330 4.30502 0.043519 0.015231 -0.023562
17.78732 11.72872 4.82017 -0.223814 -0.292028 0.229005
18.55809 10.03484 6.71528 0.077998 0.319483 0.107015
18.88570 14.32995 4.74265 0.027290 0.030340 0.098484
20.45435 15.41307 6.62570 -0.017799 0.152404 -0.138873
12.06270 9.44673 6.21446 -0.135539 -0.070065 0.024430
10.63460 9.15998 8.79467 0.104528 -0.132184 -0.233920
14.02292 11.10912 5.41086 0.338280 -0.187683 -0.255341
17.44168 7.43914 6.58095 0.079697 0.079806 -0.041240
17.78141 7.74103 9.47864 -0.171179 0.125073 -0.069281
17.90631 5.19889 4.68584 -0.003105 0.031527 -0.024872
6.37951 9.93212 5.98914 -0.006361 -0.002341 -0.000492
6.96423 11.52026 5.47356 0.007481 -0.013217 -0.012313
7.95701 10.82838 2.55548 -0.021618 0.015598 -0.028303
8.13143 7.43927 5.36922 -0.004186 0.003942 0.004711
9.23823 7.51886 3.98049 0.004699 0.003588 0.000102
7.48416 7.55975 3.71108 -0.001861 -0.016936 -0.003049
3.58500 9.20393 2.88071 0.005149 -0.001343 0.000512
3.91440 8.72643 4.56427 0.000631 0.003827 -0.001678
5.05155 8.28144 3.27767 -0.001143 0.000227 -0.001484
5.50422 11.65422 1.83644 -0.031252 0.024870 -0.030662
3.41444 11.64361 4.69633 -0.059835 -0.021750 0.029269
11.54360 11.13815 4.26174 -0.166529 -0.001579 0.024469
11.06294 11.92848 6.54679 0.008195 -0.132562 -0.102956
14.46181 8.53174 6.34565 0.125688 0.021979 -0.051756
13.76763 8.92225 4.06118 -0.156361 0.098928 0.275820
10.55358 7.38743 6.90478 0.015525 0.011013 0.116906
12.70407 7.71725 8.08254 -0.079974 0.036377 -0.038328
9.68889 9.49381 8.61410 0.060504 0.021510 0.054423
11.12501 9.77485 9.44245 -0.055847 -0.025388 -0.052121
14.88815 11.31715 4.88720 -0.398985 0.457312 0.474311
13.89636 11.59132 6.30869 0.517153 0.095593 -0.470317
18.99684 12.84311 8.15536 0.457624 0.181218 0.079937
20.29284 12.50417 6.91486 -0.232184 0.224345 0.167945
18.14798 12.52782 4.39975 0.098189 0.276449 0.002797
16.44806 11.61813 8.46014 -0.008425 -0.173850 -0.667429
15.99023 10.75013 6.87613 -0.424320 0.490194 0.704077
15.85985 12.57179 7.03451 -0.106500 -0.233026 0.080325
17.56101 16.55644 6.63286 0.000258 0.017471 -0.013555
17.64387 15.66410 8.16719 0.014569 -0.008598 0.015608
16.61781 15.07115 6.84627 0.041779 -0.036672 -0.016799
19.11558 15.07581 4.17005 0.014566 0.098305 -0.113071
20.44997 16.09180 7.31371 0.053740 0.151571 0.082136
19.15030 8.37701 4.84709 -0.002641 -0.058070 0.025001
19.99048 8.06693 7.13029 0.015052 -0.107965 -0.032372
15.60584 5.81283 5.74243 -0.023916 -0.018869 0.006057
16.61147 7.31366 4.05904 -0.002656 -0.005986 0.001750
15.61063 8.35995 8.31334 -0.025529 0.023821 0.012941
16.18788 5.97974 8.35069 0.010629 -0.001591 0.004343
17.95707 8.71803 9.70751 0.019912 -0.112231 0.001606
18.58764 7.16431 9.68640 0.151871 -0.061278 0.036293
18.64508 5.42117 4.02218 -0.015036 0.000119 0.008675
18.19178 4.44118 5.30113 0.002400 -0.023199 0.011872
-----------------------------------------------------------------------------------
total drift: 0.006227 -0.024266 -0.024149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9491265644 eV
energy without entropy= -383.0009776832 energy(sigma->0) = -382.96641027
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.671 1.495 0.013 2.180
5 0.670 1.498 0.017 2.185
6 0.671 1.503 0.017 2.191
7 0.668 0.965 0.337 1.969
8 0.672 0.959 0.318 1.949
9 0.678 0.959 0.267 1.905
10 0.683 0.990 0.240 1.913
11 0.678 0.971 0.228 1.876
12 0.668 0.963 0.336 1.967
13 0.672 0.959 0.319 1.950
14 0.673 0.964 0.276 1.912
15 0.679 0.980 0.235 1.894
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.237 2.974 0.005 4.216
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.242 2.953 0.010 4.205
22 1.233 2.980 0.004 4.217
23 1.243 2.952 0.010 4.205
24 1.246 2.946 0.011 4.202
25 0.974 2.191 0.006 3.171
26 0.963 2.230 0.014 3.206
27 0.970 2.221 0.014 3.205
28 0.974 2.192 0.006 3.172
29 0.961 2.242 0.014 3.216
30 0.964 2.233 0.014 3.211
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 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 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.149 0.001 0.000 0.149
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.156 0.004 0.000 0.160
51 0.158 0.004 0.000 0.162
52 0.159 0.002 0.000 0.161
53 0.156 0.002 0.000 0.159
54 0.151 0.006 0.000 0.157
55 0.158 0.002 0.000 0.160
56 0.158 0.002 0.000 0.160
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 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.153 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 0.152
69 0.160 0.004 0.000 0.165
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.76 3.03 91.88
total amount of memory used by VASP MPI-rank0 563057. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8025. 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): 747.431
User time (sec): 671.849
System time (sec): 75.583
Elapsed time (sec): 749.021
Maximum memory used (kb): 1305260.
Average memory used (kb): N/A
Minor page faults: 387475
Major page faults: 0
Voluntary context switches: 12601