./iterations/neb0_image08_iter1_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:28:39
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.286- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.478- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.543 0.582 0.479- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.590 0.777 0.478- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.293- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.369- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.474 0.370- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.600 0.576 0.430- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.566 0.322 0.356- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.551- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.287 0.522 0.195- 33 0.98 7 1.65
18 0.314 0.509 0.364- 9 1.65 7 1.65
19 0.198 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.596 0.281- 41 0.97 8 1.67
21 0.598 0.584 0.320- 54 0.98 12 1.65
22 0.620 0.501 0.454- 14 1.64 12 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.449- 62 0.97 13 1.67
25 0.401 0.475 0.411- 10 1.74 9 1.75 11 1.76
26 0.351 0.459 0.579- 48 1.02 49 1.02 11 1.73
27 0.477 0.553 0.376- 51 1.02 50 1.02 10 1.73
28 0.585 0.371 0.444- 14 1.74 15 1.75 16 1.76
29 0.596 0.387 0.638- 69 1.02 70 1.02 16 1.72
30 0.601 0.259 0.319- 71 1.02 72 1.02 15 1.73
31 0.209 0.497 0.393- 1 1.10
32 0.228 0.577 0.359- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.267 0.373 0.352- 2 1.10
35 0.304 0.377 0.259- 2 1.10
36 0.246 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.116- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.382 0.558 0.279- 9 1.49
43 0.365 0.597 0.430- 9 1.49
44 0.479 0.421 0.423- 10 1.50
45 0.457 0.456 0.273- 10 1.49
46 0.349 0.372 0.453- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.500 0.568 0.330- 27 1.02
51 0.483 0.575 0.436- 27 1.02
52 0.635 0.641 0.551- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.543 0.572 0.551- 5 1.10
56 0.521 0.545 0.447- 5 1.10
57 0.529 0.632 0.468- 5 1.10
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.462- 6 1.10
61 0.641 0.753 0.285- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.418 0.330- 14 1.50
64 0.670 0.403 0.481- 14 1.49
65 0.524 0.290 0.389- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.563- 16 1.49
69 0.602 0.435 0.653- 29 1.02
70 0.623 0.358 0.651- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.222 0.360- 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)
0.220566080 0.525851740 0.334908170
0.272531730 0.395688420 0.286047690
0.142333360 0.454649230 0.236157240
0.639630730 0.639952530 0.477797780
0.543038210 0.582256060 0.478890160
0.589688200 0.777039590 0.477644620
0.274507220 0.488886630 0.293057490
0.173859940 0.534376930 0.253938480
0.365950380 0.538064010 0.369123860
0.455145040 0.473632520 0.369926870
0.380310730 0.420970490 0.493558590
0.600138360 0.576111340 0.429862550
0.637262710 0.726588300 0.432929160
0.630450710 0.423494930 0.426242430
0.565557750 0.322103680 0.355850140
0.560461100 0.368007290 0.550884350
0.287131110 0.522100610 0.195318190
0.314451020 0.509153940 0.364076920
0.198363520 0.560169730 0.159634430
0.138514700 0.595545260 0.280766890
0.597872530 0.584390370 0.320216110
0.619823590 0.501352230 0.454133200
0.632942430 0.715856480 0.322478340
0.684909680 0.767945440 0.448606240
0.400696490 0.475157050 0.410759260
0.351197580 0.458804390 0.578964980
0.477117020 0.553366850 0.376112920
0.585114380 0.371298380 0.444357170
0.595654390 0.386756990 0.637812660
0.600609020 0.259406990 0.318589340
0.208947360 0.497259140 0.393415730
0.228379720 0.576690600 0.359110720
0.261548360 0.542086700 0.164577040
0.267376010 0.372754990 0.351935910
0.304257580 0.376716730 0.259249840
0.245755630 0.378592490 0.241334740
0.115811020 0.460810140 0.186108840
0.126800490 0.436884070 0.298327930
0.164741010 0.414850640 0.212530970
0.179885980 0.583281640 0.116393350
0.110137640 0.583167440 0.306875250
0.382348950 0.558052660 0.279189220
0.364819120 0.596950130 0.430214990
0.479155040 0.421203140 0.422543040
0.457245020 0.456306970 0.273108020
0.348825320 0.371800920 0.453300180
0.419777980 0.386736230 0.532876110
0.319574500 0.475264080 0.568031520
0.367221710 0.489168630 0.622997820
0.499975410 0.568280700 0.330051120
0.482933580 0.575490320 0.436075320
0.635491050 0.641492460 0.550873090
0.673691460 0.621127110 0.465337300
0.610171770 0.626752700 0.298413610
0.543218950 0.572280730 0.551037130
0.520957470 0.545310300 0.447113710
0.528617420 0.632229820 0.468073580
0.588942320 0.827478650 0.448272810
0.591752990 0.782564360 0.550575220
0.557626540 0.752872060 0.462444030
0.640994330 0.753231290 0.284525210
0.685238580 0.802995700 0.493222470
0.641996720 0.418428440 0.329511320
0.669627670 0.403108800 0.481026330
0.523788360 0.290067150 0.388741090
0.557401920 0.364952440 0.276273290
0.523272080 0.417397510 0.557042880
0.543238300 0.298605720 0.562569520
0.602240510 0.435348370 0.652776070
0.622668140 0.357648120 0.650902490
0.625228810 0.270456050 0.274342450
0.610165320 0.221628440 0.359840620
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)
0.22056608 0.52585174 0.33490817
0.27253173 0.39568842 0.28604769
0.14233336 0.45464923 0.23615724
0.63963073 0.63995253 0.47779778
0.54303821 0.58225606 0.47889016
0.58968820 0.77703959 0.47764462
0.27450722 0.48888663 0.29305749
0.17385994 0.53437693 0.25393848
0.36595038 0.53806401 0.36912386
0.45514504 0.47363252 0.36992687
0.38031073 0.42097049 0.49355859
0.60013836 0.57611134 0.42986255
0.63726271 0.72658830 0.43292916
0.63045071 0.42349493 0.42624243
0.56555775 0.32210368 0.35585014
0.56046110 0.36800729 0.55088435
0.28713111 0.52210061 0.19531819
0.31445102 0.50915394 0.36407692
0.19836352 0.56016973 0.15963443
0.13851470 0.59554526 0.28076689
0.59787253 0.58439037 0.32021611
0.61982359 0.50135223 0.45413320
0.63294243 0.71585648 0.32247834
0.68490968 0.76794544 0.44860624
0.40069649 0.47515705 0.41075926
0.35119758 0.45880439 0.57896498
0.47711702 0.55336685 0.37611292
0.58511438 0.37129838 0.44435717
0.59565439 0.38675699 0.63781266
0.60060902 0.25940699 0.31858934
0.20894736 0.49725914 0.39341573
0.22837972 0.57669060 0.35911072
0.26154836 0.54208670 0.16457704
0.26737601 0.37275499 0.35193591
0.30425758 0.37671673 0.25924984
0.24575563 0.37859249 0.24133474
0.11581102 0.46081014 0.18610884
0.12680049 0.43688407 0.29832793
0.16474101 0.41485064 0.21253097
0.17988598 0.58328164 0.11639335
0.11013764 0.58316744 0.30687525
0.38234895 0.55805266 0.27918922
0.36481912 0.59695013 0.43021499
0.47915504 0.42120314 0.42254304
0.45724502 0.45630697 0.27310802
0.34882532 0.37180092 0.45330018
0.41977798 0.38673623 0.53287611
0.31957450 0.47526408 0.56803152
0.36722171 0.48916863 0.62299782
0.49997541 0.56828070 0.33005112
0.48293358 0.57549032 0.43607532
0.63549105 0.64149246 0.55087309
0.67369146 0.62112711 0.46533730
0.61017177 0.62675270 0.29841361
0.54321895 0.57228073 0.55103713
0.52095747 0.54531030 0.44711371
0.52861742 0.63222982 0.46807358
0.58894232 0.82747865 0.44827281
0.59175299 0.78256436 0.55057522
0.55762654 0.75287206 0.46244403
0.64099433 0.75323129 0.28452521
0.68523858 0.80299570 0.49322247
0.64199672 0.41842844 0.32951132
0.66962767 0.40310880 0.48102633
0.52378836 0.29006715 0.38874109
0.55740192 0.36495244 0.27627329
0.52327208 0.41739751 0.55704288
0.54323830 0.29860572 0.56256952
0.60224051 0.43534837 0.65277607
0.62266814 0.35764812 0.65090249
0.62522881 0.27045605 0.27434245
0.61016532 0.22162844 0.35984062
position of ions in cartesian coordinates (Angst):
6.61698240 10.51703480 5.02362255
8.17595190 7.91376840 4.29071535
4.27000080 9.09298460 3.54235860
19.18892190 12.79905060 7.16696670
16.29114630 11.64512120 7.18335240
17.69064600 15.54079180 7.16466930
8.23521660 9.77773260 4.39586235
5.21579820 10.68753860 3.80907720
10.97851140 10.76128020 5.53685790
13.65435120 9.47265040 5.54890305
11.40932190 8.41940980 7.40337885
18.00415080 11.52222680 6.44793825
19.11788130 14.53176600 6.49393740
18.91352130 8.46989860 6.39363645
16.96673250 6.44207360 5.33775210
16.81383300 7.36014580 8.26326525
8.61393330 10.44201220 2.92977285
9.43353060 10.18307880 5.46115380
5.95090560 11.20339460 2.39451645
4.15544100 11.91090520 4.21150335
17.93617590 11.68780740 4.80324165
18.59470770 10.02704460 6.81199800
18.98827290 14.31712960 4.83717510
20.54729040 15.35890880 6.72909360
12.02089470 9.50314100 6.16138890
10.53592740 9.17608780 8.68447470
14.31351060 11.06733700 5.64169380
17.55343140 7.42596760 6.66535755
17.86963170 7.73513980 9.56718990
18.01827060 5.18813980 4.77884010
6.26842080 9.94518280 5.90123595
6.85139160 11.53381200 5.38666080
7.84645080 10.84173400 2.46865560
8.02128030 7.45509980 5.27903865
9.12772740 7.53433460 3.88874760
7.37266890 7.57184980 3.62002110
3.47433060 9.21620280 2.79163260
3.80401470 8.73768140 4.47491895
4.94223030 8.29701280 3.18796455
5.39657940 11.66563280 1.74590025
3.30412920 11.66334880 4.60312875
11.47046850 11.16105320 4.18783830
10.94457360 11.93900260 6.45322485
14.37465120 8.42406280 6.33814560
13.71735060 9.12613940 4.09662030
10.46475960 7.43601840 6.79950270
12.59333940 7.73472460 7.99314165
9.58723500 9.50528160 8.52047280
11.01665130 9.78337260 9.34496730
14.99926230 11.36561400 4.95076680
14.48800740 11.50980640 6.54112980
19.06473150 12.82984920 8.26309635
20.21074380 12.42254220 6.98005950
18.30515310 12.53505400 4.47620415
16.29656850 11.44561460 8.26555695
15.62872410 10.90620600 6.70670565
15.85852260 12.64459640 7.02110370
17.66826960 16.54957300 6.72409215
17.75258970 15.65128720 8.25862830
16.72879620 15.05744120 6.93666045
19.22982990 15.06462580 4.26787815
20.55715740 16.05991400 7.39833705
19.25990160 8.36856880 4.94266980
20.08883010 8.06217600 7.21539495
15.71365080 5.80134300 5.83111635
16.72205760 7.29904880 4.14409935
15.69816240 8.34795020 8.35564320
16.29714900 5.97211440 8.43854280
18.06721530 8.70696740 9.79164105
18.68004420 7.15296240 9.76353735
18.75686430 5.40912100 4.11513675
18.30495960 4.43256880 5.39760930
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2390
Maximum index for augmentation-charges 1428 (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) : 0.1452264E+04 (-0.4426584E+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 = 15348.03117809
-Hartree energ DENC = -20861.37148688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81122082
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06525650
eigenvalues EBANDS = -1104.99180259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.26380513 eV
energy without entropy = 1452.32906163 energy(sigma->0) = 1452.28555729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216822E+04 (-0.1143146E+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 = 15348.03117809
-Hartree energ DENC = -20861.37148688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81122082
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05984837
eigenvalues EBANDS = -2321.93932869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.44138390 eV
energy without entropy = 235.38153553 energy(sigma->0) = 235.42143444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5938098E+03 (-0.5904516E+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 = 15348.03117809
-Hartree energ DENC = -20861.37148688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81122082
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02152292
eigenvalues EBANDS = -2915.71078190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.36839476 eV
energy without entropy = -358.38991768 energy(sigma->0) = -358.37556907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7351570E+02 (-0.7322563E+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 = 15348.03117809
-Hartree energ DENC = -20861.37148688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81122082
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03833223
eigenvalues EBANDS = -2989.24329368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.88409724 eV
energy without entropy = -431.92242947 energy(sigma->0) = -431.89687465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1661859E+01 (-0.1659217E+01)
number of electron 183.9999915 magnetization
augmentation part 8.2819283 magnetization
Broyden mixing:
rms(total) = 0.42577E+01 rms(broyden)= 0.42553E+01
rms(prec ) = 0.44170E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -20861.37148688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81122082
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03869128
eigenvalues EBANDS = -2990.90551150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.54595600 eV
energy without entropy = -433.58464728 energy(sigma->0) = -433.55885310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4571192E+02 (-0.1464953E+02)
number of electron 183.9999935 magnetization
augmentation part 6.3973576 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21288.85424847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.94798465
PAW double counting = 10122.82230513 -9977.32261842
entropy T*S EENTRO = 0.04880823
eigenvalues EBANDS = -2537.74914668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.83403186 eV
energy without entropy = -387.88284010 energy(sigma->0) = -387.85030127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3453628E+01 (-0.1338776E+01)
number of electron 183.9999937 magnetization
augmentation part 6.1055880 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21432.99208130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.11125677
PAW double counting = 15044.89854191 -14900.13425940
entropy T*S EENTRO = 0.02641011
eigenvalues EBANDS = -2397.56315519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.38040341 eV
energy without entropy = -384.40681352 energy(sigma->0) = -384.38920678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1427322E+01 (-0.2052188E+00)
number of electron 183.9999937 magnetization
augmentation part 6.1951229 magnetization
Broyden mixing:
rms(total) = 0.44138E+00 rms(broyden)= 0.44128E+00
rms(prec ) = 0.46121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2471 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21506.40144519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.04772534
PAW double counting = 17268.01459904 -17123.46821628
entropy T*S EENTRO = 0.03789061
eigenvalues EBANDS = -2326.45651855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95308133 eV
energy without entropy = -382.99097194 energy(sigma->0) = -382.96571154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5293443E+00 (-0.1963041E+00)
number of electron 183.9999937 magnetization
augmentation part 6.1737015 magnetization
Broyden mixing:
rms(total) = 0.12732E+00 rms(broyden)= 0.12715E+00
rms(prec ) = 0.14527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
2.3172 1.0512 1.0512 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21588.93938074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07965474
PAW double counting = 18905.06079117 -18760.81651643
entropy T*S EENTRO = 0.02312001
eigenvalues EBANDS = -2247.10428950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42373706 eV
energy without entropy = -382.44685707 energy(sigma->0) = -382.43144373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7448410E-01 (-0.1509170E-01)
number of electron 183.9999937 magnetization
augmentation part 6.1614574 magnetization
Broyden mixing:
rms(total) = 0.88720E-01 rms(broyden)= 0.88691E-01
rms(prec ) = 0.10496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.2604 1.2549 0.9228 0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21608.38892869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66486701
PAW double counting = 19032.40285985 -18888.14301194
entropy T*S EENTRO = 0.02639338
eigenvalues EBANDS = -2228.18431626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34925296 eV
energy without entropy = -382.37564634 energy(sigma->0) = -382.35805075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3489801E-01 (-0.1020338E-01)
number of electron 183.9999937 magnetization
augmentation part 6.1579035 magnetization
Broyden mixing:
rms(total) = 0.63704E-01 rms(broyden)= 0.63635E-01
rms(prec ) = 0.79328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.1324 1.6068 1.1011 1.1011 0.7479 0.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21623.21150499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90378723
PAW double counting = 19007.12630030 -18862.80490366
entropy T*S EENTRO = 0.03347441
eigenvalues EBANDS = -2213.63439192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31435495 eV
energy without entropy = -382.34782936 energy(sigma->0) = -382.32551308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1528663E-01 (-0.7061022E-02)
number of electron 183.9999937 magnetization
augmentation part 6.1588388 magnetization
Broyden mixing:
rms(total) = 0.51023E-01 rms(broyden)= 0.50904E-01
rms(prec ) = 0.64525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.0704 1.8886 1.1516 1.1516 0.8247 0.8247 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21635.77466574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09637098
PAW double counting = 18983.45083003 -18839.09006514
entropy T*S EENTRO = 0.04126511
eigenvalues EBANDS = -2201.29568725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29906831 eV
energy without entropy = -382.34033343 energy(sigma->0) = -382.31282335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1443598E-01 (-0.8675326E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1557202 magnetization
Broyden mixing:
rms(total) = 0.33136E-01 rms(broyden)= 0.33114E-01
rms(prec ) = 0.45393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
2.3545 2.3545 1.1678 1.1678 1.0765 1.0765 0.6796 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21647.20220033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31358620
PAW double counting = 18991.82623189 -18847.44541057
entropy T*S EENTRO = 0.04009389
eigenvalues EBANDS = -2190.08981710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28463234 eV
energy without entropy = -382.32472622 energy(sigma->0) = -382.29799697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3890919E-02 (-0.2036446E-02)
number of electron 183.9999937 magnetization
augmentation part 6.1526945 magnetization
Broyden mixing:
rms(total) = 0.23761E-01 rms(broyden)= 0.23715E-01
rms(prec ) = 0.33222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.7214 2.7214 1.1209 1.1209 1.1282 1.1282 0.9225 0.5258 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21664.56671603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55830405
PAW double counting = 18970.94432076 -18826.52983742
entropy T*S EENTRO = 0.03910386
eigenvalues EBANDS = -2172.99880033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28074142 eV
energy without entropy = -382.31984528 energy(sigma->0) = -382.29377604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2136494E-02 (-0.8495523E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1515751 magnetization
Broyden mixing:
rms(total) = 0.25800E-01 rms(broyden)= 0.25736E-01
rms(prec ) = 0.31327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.7263 2.7263 1.2466 1.2466 1.0635 1.0635 0.7922 0.7922 0.4840 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21677.14261836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72359308
PAW double counting = 18960.57904372 -18816.14408131
entropy T*S EENTRO = 0.03823573
eigenvalues EBANDS = -2160.60993446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28287791 eV
energy without entropy = -382.32111364 energy(sigma->0) = -382.29562315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5734389E-02 (-0.9235687E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1517811 magnetization
Broyden mixing:
rms(total) = 0.21577E-01 rms(broyden)= 0.21468E-01
rms(prec ) = 0.26195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
3.4312 2.4848 1.1630 1.1630 1.2229 1.2229 0.9899 0.9899 0.5600 0.5600
0.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21681.21428586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75372985
PAW double counting = 18956.59948158 -18812.16342941
entropy T*S EENTRO = 0.04103868
eigenvalues EBANDS = -2156.57803083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28861230 eV
energy without entropy = -382.32965098 energy(sigma->0) = -382.30229186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7546451E-02 (-0.3023156E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1511798 magnetization
Broyden mixing:
rms(total) = 0.12299E-01 rms(broyden)= 0.12287E-01
rms(prec ) = 0.15412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
3.7739 2.4621 1.3011 1.3011 1.3010 1.1893 1.1893 0.7874 0.7874 0.6151
0.6151 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21689.41342806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82376501
PAW double counting = 18946.88240368 -18802.43822363
entropy T*S EENTRO = 0.03992283
eigenvalues EBANDS = -2148.46348227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29615875 eV
energy without entropy = -382.33608158 energy(sigma->0) = -382.30946636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7487565E-02 (-0.1998874E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1509356 magnetization
Broyden mixing:
rms(total) = 0.67663E-02 rms(broyden)= 0.67425E-02
rms(prec ) = 0.93352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
5.0462 2.5097 1.9157 1.1798 1.1798 1.3231 1.1804 1.1804 0.8483 0.7188
0.5915 0.5915 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21694.06218439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85092373
PAW double counting = 18941.53478286 -18797.08865370
entropy T*S EENTRO = 0.03966450
eigenvalues EBANDS = -2143.85106300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30364632 eV
energy without entropy = -382.34331082 energy(sigma->0) = -382.31686782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9545157E-02 (-0.1587251E-03)
number of electron 183.9999937 magnetization
augmentation part 6.1505795 magnetization
Broyden mixing:
rms(total) = 0.47325E-02 rms(broyden)= 0.47286E-02
rms(prec ) = 0.58799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
5.9202 2.6783 2.4482 1.2157 1.2157 1.2380 1.0504 1.0504 1.0153 1.0153
0.6077 0.6077 0.5915 0.4871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21699.66821507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87000504
PAW double counting = 18936.24304278 -18791.79354569
entropy T*S EENTRO = 0.03963458
eigenvalues EBANDS = -2138.27699680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31319147 eV
energy without entropy = -382.35282605 energy(sigma->0) = -382.32640300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5448346E-02 (-0.7180080E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1508181 magnetization
Broyden mixing:
rms(total) = 0.58333E-02 rms(broyden)= 0.58283E-02
rms(prec ) = 0.65795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
5.9858 2.6496 2.4827 1.2160 1.2160 1.1796 1.0468 1.0468 1.0256 1.0256
0.6204 0.6204 0.5418 0.5418 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21701.36309189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87081014
PAW double counting = 18939.27731422 -18794.82899843
entropy T*S EENTRO = 0.03972297
eigenvalues EBANDS = -2136.58728053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31863982 eV
energy without entropy = -382.35836279 energy(sigma->0) = -382.33188081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2136100E-02 (-0.1164564E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1507336 magnetization
Broyden mixing:
rms(total) = 0.31998E-02 rms(broyden)= 0.31968E-02
rms(prec ) = 0.38431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
6.4818 3.2790 2.5195 1.5284 1.5284 1.3184 1.0357 1.0357 1.0696 1.0696
0.9189 0.9189 0.6125 0.6125 0.6210 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21701.58115685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86863681
PAW double counting = 18941.80559636 -18797.35764435
entropy T*S EENTRO = 0.03960470
eigenvalues EBANDS = -2136.36869629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32077592 eV
energy without entropy = -382.36038062 energy(sigma->0) = -382.33397749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.6349978E-02 (-0.5495309E-04)
number of electron 183.9999937 magnetization
augmentation part 6.1505648 magnetization
Broyden mixing:
rms(total) = 0.18379E-02 rms(broyden)= 0.18272E-02
rms(prec ) = 0.21318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
7.2639 3.6126 2.3121 2.1559 1.1439 1.1439 1.2510 1.2510 0.9363 0.9363
0.9326 0.8979 0.8979 0.6068 0.6068 0.4822 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.40323813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85806252
PAW double counting = 18950.48748880 -18806.04037450
entropy T*S EENTRO = 0.03944507
eigenvalues EBANDS = -2135.54139334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32712590 eV
energy without entropy = -382.36657096 energy(sigma->0) = -382.34027425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1087747E-02 (-0.4762432E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1504757 magnetization
Broyden mixing:
rms(total) = 0.25435E-02 rms(broyden)= 0.25405E-02
rms(prec ) = 0.27878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5646
7.3747 3.7063 2.2965 2.2965 1.1928 1.1928 1.2352 1.2352 0.8574 0.8574
0.9707 0.9707 0.9514 0.6348 0.6348 0.6371 0.6371 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.58232841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85522445
PAW double counting = 18949.89437017 -18805.44669510
entropy T*S EENTRO = 0.03935967
eigenvalues EBANDS = -2135.36102811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32821364 eV
energy without entropy = -382.36757331 energy(sigma->0) = -382.34133353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6396280E-03 (-0.1828830E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1504930 magnetization
Broyden mixing:
rms(total) = 0.17613E-02 rms(broyden)= 0.17611E-02
rms(prec ) = 0.19569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
7.7060 4.1381 2.4616 2.4616 1.4392 1.4392 0.9826 0.9826 1.0898 1.0898
1.1450 1.1450 1.1166 0.8023 0.8023 0.6113 0.6113 0.6230 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.61079988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85337355
PAW double counting = 18949.06807143 -18804.62005978
entropy T*S EENTRO = 0.03940112
eigenvalues EBANDS = -2135.33172341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32885327 eV
energy without entropy = -382.36825439 energy(sigma->0) = -382.34198698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1069930E-02 (-0.8095496E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1504773 magnetization
Broyden mixing:
rms(total) = 0.10355E-02 rms(broyden)= 0.10309E-02
rms(prec ) = 0.11168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
7.7441 4.2382 2.4618 2.4618 1.4537 1.4537 1.2352 1.1448 1.1448 0.9688
0.9688 0.9817 0.9817 0.9337 0.9337 0.7390 0.6132 0.6132 0.6370 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.68802505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85165641
PAW double counting = 18947.87986496 -18803.43151546
entropy T*S EENTRO = 0.03946421
eigenvalues EBANDS = -2135.25425196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32992320 eV
energy without entropy = -382.36938741 energy(sigma->0) = -382.34307794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1939989E-03 (-0.7007399E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1504585 magnetization
Broyden mixing:
rms(total) = 0.68792E-03 rms(broyden)= 0.68698E-03
rms(prec ) = 0.75983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
8.0857 4.5931 2.5127 2.5127 1.6281 1.6281 1.1447 1.1447 1.1839 1.1839
0.9972 0.9972 1.0585 1.0585 0.8926 0.8926 0.6133 0.6133 0.7383 0.6359
0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.70786313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85166030
PAW double counting = 18947.50345613 -18803.05534482
entropy T*S EENTRO = 0.03947977
eigenvalues EBANDS = -2135.23438913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33011720 eV
energy without entropy = -382.36959697 energy(sigma->0) = -382.34327712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2586347E-03 (-0.1100109E-05)
number of electron 183.9999937 magnetization
augmentation part 6.1504738 magnetization
Broyden mixing:
rms(total) = 0.38613E-03 rms(broyden)= 0.38579E-03
rms(prec ) = 0.45212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
8.3087 5.2638 2.7709 2.5062 1.2498 1.2498 1.6585 1.5619 1.2572 1.1131
1.1131 0.9963 0.9963 1.0451 1.0451 0.9364 0.7878 0.7878 0.6130 0.6130
0.6304 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.74899666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85160535
PAW double counting = 18947.28617232 -18802.83812207
entropy T*S EENTRO = 0.03948969
eigenvalues EBANDS = -2135.19340816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33037584 eV
energy without entropy = -382.36986552 energy(sigma->0) = -382.34353906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1435709E-03 (-0.4163879E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1504811 magnetization
Broyden mixing:
rms(total) = 0.37859E-03 rms(broyden)= 0.37846E-03
rms(prec ) = 0.42433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
8.4553 5.4114 2.8987 2.5061 1.7377 1.7377 1.2876 1.2876 1.2215 1.2215
0.9823 0.9823 1.1192 1.1192 1.0449 1.0449 0.8431 0.8431 0.4817 0.6130
0.6130 0.6347 0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.76232419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85151952
PAW double counting = 18947.32140072 -18802.87330120
entropy T*S EENTRO = 0.03949490
eigenvalues EBANDS = -2135.18019286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33051941 eV
energy without entropy = -382.37001431 energy(sigma->0) = -382.34368437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8257651E-04 (-0.2055148E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1504851 magnetization
Broyden mixing:
rms(total) = 0.30543E-03 rms(broyden)= 0.30535E-03
rms(prec ) = 0.33951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
8.5801 5.7748 3.1444 2.4342 2.2196 1.5676 1.5676 1.1758 1.1758 1.3917
1.0165 1.0165 1.0832 1.0832 1.0209 1.0209 0.9172 0.9172 0.4817 0.6131
0.6131 0.7970 0.7970 0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.77658693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85157529
PAW double counting = 18947.38959365 -18802.94150020
entropy T*S EENTRO = 0.03948570
eigenvalues EBANDS = -2135.16605318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33060198 eV
energy without entropy = -382.37008768 energy(sigma->0) = -382.34376388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5475753E-04 (-0.2174870E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1504754 magnetization
Broyden mixing:
rms(total) = 0.12872E-03 rms(broyden)= 0.12819E-03
rms(prec ) = 0.14407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7429
8.6002 6.0269 3.4561 2.3961 2.3961 1.9288 1.9288 1.2205 1.2205 1.1439
1.1439 1.0097 1.0097 1.1089 1.1089 1.0337 1.0337 0.9718 0.8555 0.8555
0.4817 0.6131 0.6131 0.6325 0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.79157218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85177133
PAW double counting = 18947.44581062 -18802.99781577
entropy T*S EENTRO = 0.03947155
eigenvalues EBANDS = -2135.15120598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33065674 eV
energy without entropy = -382.37012829 energy(sigma->0) = -382.34381392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2539520E-04 (-0.1536374E-06)
number of electron 183.9999937 magnetization
augmentation part 6.1504785 magnetization
Broyden mixing:
rms(total) = 0.20631E-03 rms(broyden)= 0.20598E-03
rms(prec ) = 0.21870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
8.6861 6.2899 3.9259 2.4991 2.4991 1.9688 1.9688 1.1511 1.1511 1.3092
1.3092 1.0182 1.0182 1.0832 1.0832 1.0837 1.0837 0.4817 0.6131 0.6131
0.6325 0.9068 0.9068 0.8602 0.8602 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.79780998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85184488
PAW double counting = 18947.45137798 -18803.00339393
entropy T*S EENTRO = 0.03946181
eigenvalues EBANDS = -2135.14504658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33068214 eV
energy without entropy = -382.37014395 energy(sigma->0) = -382.34383607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1411403E-04 (-0.6818408E-07)
number of electron 183.9999937 magnetization
augmentation part 6.1504738 magnetization
Broyden mixing:
rms(total) = 0.14640E-03 rms(broyden)= 0.14638E-03
rms(prec ) = 0.15631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
8.7268 6.6021 4.1089 2.6350 2.3298 1.6624 1.6624 1.7102 1.7102 1.1708
1.1708 1.1167 1.1167 1.0101 1.0101 1.1155 1.0349 1.0349 1.0161 0.4817
0.6131 0.6131 0.8378 0.8378 0.6324 0.7506 0.7506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.80187774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85186017
PAW double counting = 18947.51472359 -18803.06671813
entropy T*S EENTRO = 0.03946448
eigenvalues EBANDS = -2135.14103232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33069625 eV
energy without entropy = -382.37016073 energy(sigma->0) = -382.34385108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3943205E-05 (-0.4947123E-07)
number of electron 183.9999937 magnetization
augmentation part 6.1504738 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.03117809
-Hartree energ DENC = -21702.80178905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85179588
PAW double counting = 18947.50173254 -18803.05369172
entropy T*S EENTRO = 0.03946888
eigenvalues EBANDS = -2135.14110041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33070019 eV
energy without entropy = -382.37016908 energy(sigma->0) = -382.34385649
--------------------------------------------------------------------------------------------------------
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 -57.5559 2 -57.3913 3 -57.9428 4 -57.6796 5 -57.4603
6 -58.0486 7 -93.0360 8 -93.4980 9 -93.0223 10 -92.8541
11 -92.6751 12 -93.2513 13 -93.6055 14 -93.1356 15 -92.7389
16 -92.8368 17 -79.3409 18 -79.6730 19 -80.4065 20 -80.2244
21 -79.6474 22 -79.8547 23 -80.5417 24 -80.3152 25 -71.9119
26 -72.0118 27 -72.4336 28 -71.8882 29 -72.3919 30 -72.0992
31 -41.6677 32 -41.5765 33 -43.3821 34 -41.1839 35 -41.1422
36 -41.2467 37 -41.7402 38 -41.7759 39 -41.7101 40 -44.7285
41 -44.6670 42 -39.7267 43 -39.7005 44 -39.8549 45 -39.7695
46 -39.6392 47 -39.7284 48 -42.7477 49 -42.7664 50 -43.1883
51 -43.5351 52 -41.7925 53 -41.7029 54 -43.6639 55 -41.4263
56 -41.8926 57 -41.6981 58 -41.8390 59 -41.8712 60 -41.8264
61 -44.8614 62 -44.7529 63 -39.9132 64 -39.8575 65 -39.7754
66 -39.7838 67 -39.7480 68 -39.8340 69 -43.0980 70 -43.0980
71 -42.8535 72 -42.8697
E-fermi : -5.0124 XC(G=0): -1.0185 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0977 2.00000
2 -24.9823 2.00000
3 -24.5425 2.00000
4 -24.4268 2.00000
5 -24.2520 2.00000
6 -24.0294 2.00000
7 -23.7331 2.00000
8 -23.4968 2.00000
9 -21.0399 2.00000
10 -20.5796 2.00000
11 -20.2663 2.00000
12 -20.2268 2.00000
13 -19.5264 2.00000
14 -19.5180 2.00000
15 -17.3299 2.00000
16 -17.2012 2.00000
17 -16.8838 2.00000
18 -16.6698 2.00000
19 -16.4989 2.00000
20 -16.2427 2.00000
21 -13.7769 2.00000
22 -13.5661 2.00000
23 -13.4139 2.00000
24 -13.2025 2.00000
25 -12.8258 2.00000
26 -12.7685 2.00000
27 -12.5992 2.00000
28 -12.4888 2.00000
29 -12.3364 2.00000
30 -12.1669 2.00000
31 -11.8894 2.00000
32 -11.7553 2.00000
33 -11.5442 2.00000
34 -11.4967 2.00000
35 -11.2665 2.00000
36 -11.1632 2.00000
37 -10.6035 2.00000
38 -10.5068 2.00000
39 -10.2689 2.00000
40 -10.1639 2.00000
41 -10.0666 2.00000
42 -9.9127 2.00000
43 -9.8881 2.00000
44 -9.7891 2.00000
45 -9.7560 2.00000
46 -9.7016 2.00000
47 -9.6106 2.00000
48 -9.5282 2.00000
49 -9.4295 2.00000
50 -9.4188 2.00000
51 -9.3534 2.00000
52 -9.2707 2.00000
53 -9.1727 2.00000
54 -9.0527 2.00000
55 -9.0116 2.00000
56 -8.8818 2.00000
57 -8.8629 2.00000
58 -8.6916 2.00000
59 -8.6570 2.00000
60 -8.5976 2.00000
61 -8.4650 2.00000
62 -8.4544 2.00000
63 -8.1953 2.00000
64 -8.1523 2.00000
65 -8.1141 2.00000
66 -8.0354 2.00000
67 -7.9081 2.00000
68 -7.8969 2.00000
69 -7.8411 2.00000
70 -7.7665 2.00000
71 -7.5510 2.00000
72 -7.4843 2.00000
73 -7.4228 2.00000
74 -7.3274 2.00000
75 -7.2370 2.00000
76 -7.1153 2.00000
77 -7.0147 2.00000
78 -6.9963 2.00000
79 -6.9093 2.00000
80 -6.8341 2.00000
81 -6.8098 2.00000
82 -6.7467 2.00000
83 -6.7008 2.00000
84 -6.5311 2.00000
85 -6.1587 2.00000
86 -6.0486 2.00000
87 -5.9098 2.00000
88 -5.8293 2.00000
89 -5.5258 2.00171
90 -5.2331 2.06556
91 -5.2062 2.04317
92 -5.1443 1.88956
93 -0.8520 -0.00000
94 -0.7420 -0.00000
95 -0.4201 -0.00000
96 -0.2564 -0.00000
97 -0.1702 -0.00000
98 -0.1222 -0.00000
99 -0.0283 -0.00000
100 0.0109 -0.00000
101 0.1699 -0.00000
102 0.2422 -0.00000
103 0.2738 -0.00000
104 0.3440 0.00000
105 0.3807 0.00000
106 0.4185 0.00000
107 0.5227 0.00000
108 0.5594 0.00000
109 0.5932 0.00000
110 0.6333 0.00000
111 0.6717 0.00000
112 0.6839 0.00000
113 0.7097 0.00000
114 0.7202 0.00000
115 0.7517 0.00000
116 0.7947 0.00000
117 0.8081 0.00000
118 0.8381 0.00000
119 0.8607 0.00000
120 0.8814 0.00000
121 0.9122 0.00000
122 0.9306 0.00000
123 0.9685 0.00000
124 1.0638 0.00000
125 1.0763 0.00000
126 1.0924 0.00000
127 1.1047 0.00000
128 1.1391 0.00000
129 1.1509 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4890.60754 4623.84506 5833.56581 739.99132 -461.76254 1261.14598
Hartree 6824.81227 6772.47025 8105.51997 633.90548 -390.64551 1192.95253
E(xc) -724.09078 -724.71099 -724.38609 0.29095 -0.28202 0.14429
Local -13704.89620-13386.75226-15907.25864 -1367.12616 829.58501 -2454.97575
n-local -65.38882 -62.93707 -64.83225 -0.57947 -0.57793 -1.76227
augment 10.91386 10.21070 10.08672 -0.29258 1.49875 -0.00925
Kinetic 2749.30874 2744.48151 2725.62883 -5.29981 22.64642 6.39899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9706463 -10.6300624 -8.9129130 0.8897207 0.4621824 3.8945322
in kB -1.0628927 -1.8923605 -1.5866741 0.1583878 0.0822776 0.6933035
external PRESSURE = -1.5139758 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.309E+02 -.106E+03 -.103E+03 0.295E+02 0.103E+03 -.119E+01 0.139E+01 0.329E+01 -.897E-06 -.421E-04 0.971E-04
0.631E+02 0.183E+03 0.284E+02 -.628E+02 -.180E+03 -.281E+02 -.312E+00 -.300E+01 -.284E+00 0.277E-04 0.768E-05 0.782E-04
0.158E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.242E+00 -.328E-05 0.326E-04 0.334E-04
-.138E+03 -.340E+02 -.105E+03 0.136E+03 0.342E+02 0.103E+03 0.270E+01 -.187E+00 0.251E+01 0.108E-04 0.579E-04 0.232E-04
0.351E+02 -.792E+02 -.111E+03 -.325E+02 0.772E+02 0.110E+03 -.128E+01 0.205E+01 0.256E+01 0.131E-03 0.118E-03 0.151E-03
0.491E+02 -.155E+03 -.632E+02 -.469E+02 0.154E+03 0.620E+02 -.221E+01 0.164E+01 0.123E+01 0.213E-04 -.665E-04 0.751E-04
0.902E+02 0.552E+02 -.352E+00 -.923E+02 -.570E+02 -.121E+01 0.216E+01 0.180E+01 0.157E+01 0.128E-03 -.255E-04 0.192E-03
0.122E+03 0.229E+02 -.218E+02 -.122E+03 -.258E+02 0.234E+02 0.141E+00 0.287E+01 -.163E+01 0.485E-04 -.851E-04 0.468E-04
-.118E+02 -.160E+03 0.270E+02 0.135E+02 0.162E+03 -.282E+02 -.166E+01 -.242E+01 0.119E+01 -.128E-03 -.269E-03 0.269E-03
-.228E+02 0.995E+02 0.798E+02 0.237E+02 -.101E+03 -.810E+02 -.148E+01 0.106E+01 0.916E+00 -.356E-03 -.104E-03 0.997E-04
0.279E+02 0.165E+03 -.798E+02 -.283E+02 -.167E+03 0.814E+02 0.265E+00 0.211E+01 -.144E+01 -.327E-03 0.400E-03 0.325E-03
-.533E+02 -.561E+02 -.468E+02 0.517E+02 0.590E+02 0.474E+02 0.163E+01 -.279E+01 -.405E+00 0.130E-03 -.982E-04 0.409E-04
-.477E+02 -.930E+02 -.559E+02 0.456E+02 0.926E+02 0.585E+02 0.210E+01 0.407E+00 -.262E+01 -.279E-04 -.418E-04 0.674E-04
-.221E+03 0.105E+03 0.512E+02 0.223E+03 -.107E+03 -.527E+02 -.191E+01 0.224E+01 0.148E+01 0.350E-05 0.683E-04 0.667E-04
0.448E+02 0.110E+03 0.936E+02 -.464E+02 -.111E+03 -.953E+02 0.170E+01 0.466E+00 0.163E+01 -.831E-04 0.128E-03 0.124E-03
0.602E+02 0.120E+03 -.107E+03 -.619E+02 -.120E+03 0.109E+03 0.154E+01 0.150E+00 -.188E+01 0.226E-04 -.335E-04 -.574E-04
-.771E+02 -.657E+02 0.263E+03 0.113E+03 0.632E+02 -.273E+03 -.361E+02 0.249E+01 0.104E+02 0.434E-04 -.599E-04 0.423E-04
0.877E+02 -.556E+02 -.103E+03 -.947E+02 0.527E+02 0.121E+03 0.695E+01 0.293E+01 -.178E+02 0.117E-03 -.180E-03 0.366E-03
0.717E+02 -.111E+03 0.243E+03 -.379E+02 0.102E+03 -.242E+03 -.338E+02 0.877E+01 -.170E+01 -.451E-04 -.865E-04 -.101E-04
0.241E+03 -.228E+03 -.516E+02 -.225E+03 0.262E+03 0.430E+02 -.158E+02 -.332E+02 0.865E+01 -.626E-04 -.215E-03 0.177E-03
-.561E+02 0.135E+02 0.305E+03 0.414E+02 -.423E+02 -.323E+03 0.145E+02 0.288E+02 0.186E+02 0.121E-03 0.189E-04 -.179E-03
-.230E+03 0.458E+02 -.849E+02 0.235E+03 -.441E+02 0.996E+02 -.538E+01 -.162E+01 -.148E+02 0.113E-03 0.114E-03 0.725E-04
-.932E+02 -.125E+03 0.253E+03 0.825E+02 0.922E+02 -.259E+03 0.107E+02 0.326E+02 0.555E+01 0.685E-04 0.183E-04 -.667E-04
-.316E+03 -.174E+03 -.276E+02 0.342E+03 0.160E+03 0.426E+01 -.264E+02 0.139E+02 0.233E+02 -.154E-03 -.107E-03 0.849E-04
0.137E+02 0.515E+02 -.738E+01 -.139E+02 -.532E+02 0.792E+01 0.385E+00 0.171E+01 -.586E+00 -.516E-03 -.167E-03 0.455E-03
0.106E+03 0.419E+02 -.207E+03 -.105E+03 -.572E+02 0.210E+03 -.103E+01 0.153E+02 -.326E+01 -.115E-03 -.336E-03 0.108E-03
0.692E+02 -.115E+03 0.892E+02 -.824E+02 0.115E+03 -.929E+02 0.114E+02 -.442E+00 0.262E+01 -.159E-04 0.307E-04 0.862E-04
-.573E+02 0.139E+03 0.497E+00 0.563E+02 -.140E+03 -.237E+00 0.104E+01 0.959E+00 -.899E-01 0.930E-05 0.390E-04 0.114E-03
-.794E+02 0.832E+02 -.217E+03 0.662E+02 -.884E+02 0.223E+03 0.133E+02 0.526E+01 -.560E+01 0.101E-03 0.144E-04 0.100E-03
-.791E+02 0.188E+03 0.103E+03 0.652E+02 -.190E+03 -.109E+03 0.138E+02 0.136E+01 0.603E+01 -.580E-05 0.220E-04 0.553E-04
0.453E+02 0.278E+02 -.719E+02 -.469E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.188E-05 -.134E-05 0.269E-04
0.106E+02 -.738E+02 -.428E+02 -.942E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.239E-05 -.155E-04 0.277E-04
0.468E+02 -.461E+02 0.776E+02 -.530E+02 0.495E+02 -.816E+02 0.615E+01 -.333E+01 0.394E+01 -.452E-05 -.440E-05 -.828E-05
0.280E+02 0.633E+02 -.495E+02 -.287E+02 -.656E+02 0.543E+02 0.715E+00 0.228E+01 -.482E+01 0.156E-04 0.525E-05 0.181E-04
-.347E+02 0.601E+02 0.342E+02 0.393E+02 -.620E+02 -.361E+02 -.466E+01 0.189E+01 0.197E+01 0.737E-05 -.525E-05 0.188E-04
0.506E+02 0.584E+02 0.413E+02 -.545E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.103E-04 -.337E-05 0.105E-04
0.729E+02 0.144E+02 0.468E+02 -.767E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.712E-05 0.614E-05 -.850E-05
0.577E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.512E-05 0.642E-05 0.330E-04
0.406E+01 0.677E+02 0.278E+02 -.805E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.159E-04 -.986E-05 -.386E-05
0.653E+02 -.602E+02 0.934E+02 -.699E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 -.180E-05 -.132E-04 -.127E-04
0.114E+03 0.303E+00 -.450E+02 -.121E+03 -.218E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 -.691E-04 -.412E-04 0.595E-04
-.925E+01 -.345E+02 0.496E+02 0.103E+02 0.354E+02 -.524E+02 -.101E+01 -.858E+00 0.286E+01 -.137E-04 -.110E-04 0.628E-05
0.111E+02 -.631E+02 -.275E+02 -.112E+02 0.655E+02 0.294E+02 0.663E-01 -.244E+01 -.189E+01 -.194E-04 -.420E-04 0.472E-04
-.510E+01 0.418E+02 -.909E+01 0.659E+01 -.438E+02 0.107E+02 -.145E+01 0.216E+01 -.160E+01 -.452E-04 -.331E-04 0.235E-04
-.174E+01 0.232E+02 0.595E+02 0.188E+01 -.239E+02 -.625E+02 -.103E+00 0.726E+00 0.299E+01 -.378E-04 -.267E-04 -.346E-04
0.284E+02 0.605E+02 -.209E+01 -.304E+02 -.625E+02 0.842E+00 0.195E+01 0.204E+01 0.124E+01 0.854E-06 0.793E-04 0.663E-04
-.130E+02 0.449E+02 -.339E+02 0.155E+02 -.464E+02 0.351E+02 -.245E+01 0.146E+01 -.125E+01 -.102E-03 0.649E-04 0.999E-05
0.879E+02 -.190E+02 -.269E+02 -.946E+02 0.213E+02 0.257E+02 0.673E+01 -.223E+01 0.111E+01 0.276E-03 -.109E-03 0.474E-04
-.169E+02 -.431E+02 -.800E+02 0.202E+02 0.473E+02 0.847E+02 -.337E+01 -.418E+01 -.472E+01 -.154E-03 -.185E-03 -.197E-03
-.302E+02 -.379E+02 0.769E+02 0.349E+02 0.401E+02 -.819E+02 -.479E+01 -.215E+01 0.501E+01 0.144E-04 0.245E-04 -.466E-04
0.195E+02 -.550E+02 -.599E+02 -.196E+02 0.586E+02 0.657E+02 -.113E+01 -.329E+01 -.645E+01 -.520E-04 0.213E-04 0.333E-04
-.229E+02 -.114E+02 -.864E+02 0.223E+02 0.115E+02 0.916E+02 0.553E+00 -.103E+00 -.524E+01 -.725E-05 0.109E-04 0.259E-04
-.960E+02 0.155E+02 -.785E+01 0.101E+03 -.173E+02 0.701E+01 -.489E+01 0.182E+01 0.843E+00 0.384E-05 -.180E-05 -.545E-05
-.389E+02 -.643E+02 0.760E+02 0.419E+02 0.712E+02 -.789E+02 -.298E+01 -.689E+01 0.288E+01 0.172E-04 0.196E-04 -.440E-04
0.853E+01 -.691E+01 -.862E+02 -.842E+01 0.598E+01 0.915E+02 0.311E-01 0.102E+01 -.523E+01 0.537E-05 0.596E-05 0.916E-04
0.192E+02 0.241E+02 -.663E+01 -.206E+02 -.282E+02 0.493E+01 0.313E+01 0.379E+01 0.239E+01 -.223E-04 -.359E-04 0.169E-05
0.339E+02 -.746E+02 -.134E+02 -.358E+02 0.796E+02 0.127E+02 0.203E+01 -.486E+01 0.728E+00 -.124E-04 0.720E-04 0.195E-04
0.102E+02 -.830E+02 0.140E+02 -.104E+02 0.879E+02 -.162E+02 0.166E+00 -.493E+01 0.213E+01 0.127E-05 -.349E-04 0.195E-04
0.305E+01 -.367E+02 -.738E+02 -.281E+01 0.372E+02 0.791E+02 -.232E+00 -.559E+00 -.533E+01 0.782E-06 -.151E-04 0.305E-04
0.608E+02 -.171E+02 -.316E+00 -.656E+02 0.148E+02 -.788E+00 0.474E+01 0.232E+01 0.111E+01 -.169E-06 -.148E-04 0.141E-04
-.369E+02 -.897E+02 0.872E+02 0.390E+02 0.959E+02 -.923E+02 -.206E+01 -.627E+01 0.505E+01 0.164E-04 0.266E-04 -.594E-04
-.384E+02 -.907E+02 -.710E+02 0.388E+02 0.968E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.139E-04 0.157E-05 0.445E-04
-.493E+02 0.157E+02 0.521E+02 0.501E+02 -.158E+02 -.550E+02 -.725E+00 0.167E+00 0.298E+01 0.346E-04 0.171E-04 -.272E-04
-.738E+02 0.261E+02 -.192E+02 0.762E+02 -.269E+02 0.210E+02 -.244E+01 0.848E+00 -.170E+01 0.307E-04 -.456E-05 0.136E-04
0.354E+02 0.477E+02 0.141E+01 -.381E+02 -.490E+02 -.424E+00 0.262E+01 0.135E+01 -.977E+00 -.563E-04 -.195E-04 0.175E-04
0.465E+01 0.362E+01 0.551E+02 -.520E+01 -.182E+01 -.576E+02 0.534E+00 -.177E+01 0.249E+01 -.169E-04 0.265E-04 -.337E-04
0.308E+02 0.342E+00 -.324E+02 -.331E+02 0.165E+01 0.326E+02 0.233E+01 -.201E+01 -.171E+00 -.282E-04 0.820E-05 0.243E-04
0.159E+02 0.600E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.111E+01 0.286E+01 -.377E+00 -.118E-04 -.212E-04 0.477E-05
-.312E+02 -.574E+02 -.566E+02 0.325E+02 0.643E+02 0.583E+02 -.133E+01 -.689E+01 -.167E+01 0.131E-04 0.438E-04 0.195E-04
-.779E+02 0.580E+02 -.456E+02 0.836E+02 -.622E+02 0.471E+02 -.569E+01 0.416E+01 -.147E+01 0.411E-04 -.188E-04 0.429E-05
-.717E+02 0.125E+02 0.654E+02 0.769E+02 -.110E+02 -.702E+02 -.514E+01 -.152E+01 0.477E+01 0.664E-04 0.347E-04 -.445E-04
-.365E+02 0.843E+02 -.327E+02 0.384E+02 -.896E+02 0.369E+02 -.194E+01 0.537E+01 -.430E+01 0.193E-04 -.399E-04 0.613E-04
-----------------------------------------------------------------------------------------------
0.405E+02 -.606E+02 -.313E+02 -.192E-12 0.355E-12 0.284E-12 -.404E+02 0.606E+02 0.313E+02 -.829E-03 -.108E-02 0.333E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.61698 10.51703 5.02362 -0.011096 0.009099 0.006830
8.17595 7.91377 4.29072 -0.005184 0.005310 -0.003534
4.27000 9.09298 3.54236 -0.005871 0.001704 0.004289
19.18892 12.79905 7.16697 0.036509 -0.013829 -0.039736
16.29115 11.64512 7.18335 1.356803 0.133063 1.042799
17.69065 15.54079 7.16467 0.007964 0.008997 -0.007390
8.23522 9.77773 4.39586 0.010268 -0.007589 0.012652
5.21580 10.68754 3.80908 0.010718 -0.003198 -0.006422
10.97851 10.76128 5.53686 -0.007801 -0.044401 0.019579
13.65435 9.47265 5.54890 -0.532853 -0.138550 -0.268867
11.40932 8.41941 7.40338 -0.096834 0.086032 0.137798
18.00415 11.52223 6.44794 0.086232 0.030751 0.251692
19.11788 14.53177 6.49394 0.031525 0.012086 0.020379
18.91352 8.46990 6.39364 -0.042852 -0.100113 -0.033181
16.96673 6.44207 5.33775 0.113796 -0.201171 -0.049549
16.81383 7.36015 8.26327 -0.146945 -0.029768 -0.258576
8.61393 10.44201 2.92977 -0.015279 -0.013586 -0.006204
9.43353 10.18308 5.46115 0.017324 0.027363 -0.015564
5.95091 11.20339 2.39452 -0.001370 0.019446 -0.005019
4.15544 11.91091 4.21150 -0.003826 -0.022012 0.007677
17.93618 11.68781 4.80324 -0.104430 -0.023583 -0.030368
18.59471 10.02704 6.81200 -0.022740 0.088986 -0.000767
18.98827 14.31713 4.83718 0.005312 -0.021614 -0.014964
20.54729 15.35891 6.72909 -0.018328 -0.005231 -0.007107
12.02089 9.50314 6.16139 0.130552 0.027488 -0.050467
10.53593 9.17609 8.68447 0.030327 -0.050039 -0.032970
14.31351 11.06734 5.64169 -1.738705 -0.379160 -1.114873
17.55343 7.42597 6.66536 0.034438 0.096193 0.170044
17.86963 7.73514 9.56719 0.111462 0.020211 0.060512
18.01827 5.18814 4.77884 -0.080338 0.045810 -0.004636
6.26842 9.94518 5.90124 0.004250 0.000889 -0.009273
6.85139 11.53381 5.38666 0.006324 -0.000743 -0.005973
7.84645 10.84173 2.46866 0.006476 -0.000743 -0.004772
8.02128 7.45510 5.27904 0.000291 -0.003816 -0.007156
9.12773 7.53433 3.88875 -0.002125 -0.008157 0.005548
7.37267 7.57185 3.62002 0.002291 0.001655 0.005153
3.47433 9.21620 2.79163 -0.000294 0.004707 -0.001595
3.80401 8.73768 4.47492 -0.002990 0.001699 0.002711
4.94223 8.29701 3.18796 -0.000414 -0.001383 0.000361
5.39658 11.66563 1.74590 -0.000293 -0.002595 0.006603
3.30413 11.66335 4.60313 0.005463 -0.003464 0.000858
11.47047 11.16105 4.18784 -0.000084 0.008308 0.012058
10.94457 11.93900 6.45322 0.004060 -0.003081 -0.010074
14.37465 8.42406 6.33815 0.028815 0.094250 -0.022308
13.71735 9.12614 4.09662 0.040350 -0.011817 0.020174
10.46476 7.43602 6.79950 0.009961 -0.002442 -0.011465
12.59334 7.73472 7.99314 0.020958 -0.008060 -0.018094
9.58724 9.50528 8.52047 0.016539 -0.001301 -0.004436
11.01665 9.78337 9.34497 -0.018790 -0.009025 -0.020973
14.99926 11.36561 4.95077 -0.032148 0.089490 -0.052258
14.48801 11.50981 6.54113 -1.194216 0.302501 -0.622162
19.06473 12.82985 8.26310 -0.006759 -0.006237 -0.008929
20.21074 12.42254 6.98006 0.008413 0.019088 -0.001693
18.30515 12.53505 4.47620 0.011014 0.033614 -0.015072
16.29657 11.44561 8.26556 0.145246 0.091830 0.087348
15.62872 10.90621 6.70671 1.682008 -0.294613 0.698964
15.85852 12.64460 7.02110 0.084161 0.066383 0.036984
17.66827 16.54957 6.72409 -0.002981 -0.002777 -0.001684
17.75259 15.65129 8.25863 -0.001572 0.000750 0.003740
16.72880 15.05744 6.93666 -0.006067 0.005800 0.001646
19.22983 15.06463 4.26788 0.002075 0.005159 -0.007920
20.55716 16.05991 7.39834 0.000622 0.002469 -0.002101
19.25990 8.36857 4.94267 0.003892 0.013379 0.004865
20.08883 8.06218 7.21539 0.009971 0.013267 0.015733
15.71365 5.80134 5.83112 -0.003565 0.019480 0.006523
16.72206 7.29905 4.14410 -0.011702 0.022784 -0.001025
15.69816 8.34795 8.35564 0.044892 -0.015426 0.075116
16.29715 5.97211 8.43854 0.008948 -0.002865 0.028568
18.06722 8.70697 9.79164 -0.005324 0.012740 0.018332
18.68004 7.15296 9.76354 0.021161 -0.011560 0.021707
18.75686 5.40912 4.11514 -0.011903 0.003981 0.008245
18.30496 4.43257 5.39761 -0.015734 0.017187 -0.016333
-----------------------------------------------------------------------------------
total drift: 0.028438 -0.029515 0.014444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.3307001927 eV
energy without entropy= -382.3701690774 energy(sigma->0) = -382.34385649
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.679 1.520 0.018 2.217
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.679 0.987 0.238 1.903
11 0.679 0.980 0.235 1.895
12 0.665 0.959 0.336 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.237 1.895
16 0.680 0.980 0.236 1.897
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.950 0.010 4.204
22 1.234 2.977 0.005 4.216
23 1.241 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.973 2.195 0.006 3.174
26 0.962 2.237 0.014 3.213
27 0.972 2.246 0.015 3.233
28 0.974 2.196 0.006 3.176
29 0.963 2.237 0.014 3.215
30 0.962 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.005 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.003 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.03 91.95
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 716.839
User time (sec): 644.841
System time (sec): 71.998
Elapsed time (sec): 719.996
Maximum memory used (kb): 1304672.
Average memory used (kb): N/A
Minor page faults: 381791
Major page faults: 0
Voluntary context switches: 12737