./iterations/neb0_image08_iter14_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:10:20
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 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.546 0.584 0.484- 56 1.09 55 1.09 57 1.10 12 1.84
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 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 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.472 0.368- 45 1.48 44 1.50 25 1.73 27 1.73
11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.86
13 0.637 0.727 0.432- 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 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.98 12 1.66
22 0.620 0.501 0.453- 12 1.64 14 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75
26 0.351 0.459 0.580- 48 1.02 49 1.02 11 1.72
27 0.472 0.554 0.369- 51 1.02 50 1.02 10 1.73
28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.479 0.422 0.423- 10 1.50
45 0.458 0.456 0.273- 10 1.48
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.623- 26 1.02
50 0.499 0.568 0.331- 27 1.02
51 0.478 0.576 0.429- 27 1.02
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.544 0.573 0.555- 5 1.09
56 0.527 0.544 0.452- 5 1.09
57 0.529 0.632 0.468- 5 1.10
58 0.589 0.828 0.448- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.481- 14 1.49
65 0.523 0.290 0.388- 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 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.274- 30 1.02
72 0.610 0.222 0.359- 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)
0.220901600 0.525815620 0.335461770
0.272871380 0.395637180 0.286600120
0.142662910 0.454587680 0.236715730
0.639733620 0.640236560 0.477127290
0.546240190 0.584113180 0.483537220
0.589369310 0.777107930 0.477076370
0.274854620 0.488822590 0.293660380
0.174228130 0.534291180 0.254440180
0.366294540 0.538015880 0.369601560
0.453918320 0.472045380 0.368336800
0.380514440 0.420990520 0.494547790
0.601133210 0.576640910 0.430183720
0.636995490 0.726664640 0.432365820
0.630084490 0.423404520 0.425764020
0.565357920 0.321893600 0.355337560
0.560028110 0.368026490 0.550060830
0.287420650 0.521916340 0.195842310
0.314794110 0.509194210 0.364556950
0.198721730 0.560213280 0.160190660
0.138861070 0.595365290 0.281374820
0.597067350 0.584577130 0.320317580
0.619554110 0.501337110 0.453470590
0.632653750 0.715838670 0.321862050
0.684556460 0.768059850 0.448017170
0.400636490 0.474910010 0.411652160
0.351495320 0.458690840 0.579643860
0.472367240 0.554245000 0.368999420
0.584777540 0.371422480 0.443911400
0.595384780 0.386784910 0.637069930
0.600205700 0.259340260 0.317831690
0.209293130 0.497192750 0.393925230
0.228749100 0.576647650 0.359621780
0.261902190 0.542028190 0.165074390
0.267712780 0.372659750 0.352437200
0.304585920 0.376600850 0.259846160
0.246094940 0.378542610 0.241911750
0.116150330 0.460780130 0.186650890
0.127126280 0.436838240 0.298903880
0.165068770 0.414783190 0.213092190
0.180201400 0.583231000 0.116952920
0.110476170 0.583058760 0.307460360
0.382644150 0.558000220 0.279863360
0.365182790 0.596822950 0.430711470
0.479497210 0.421961260 0.422578780
0.457622960 0.455574990 0.272770450
0.349220680 0.371793060 0.453830120
0.420140280 0.386698760 0.533262300
0.319938450 0.475192140 0.568537310
0.367512210 0.489087970 0.623484470
0.499030980 0.567761540 0.330787540
0.477691570 0.576152330 0.429413000
0.635141770 0.641496160 0.550104860
0.673597290 0.621374550 0.464776670
0.609729390 0.626694450 0.297980900
0.543825950 0.572863620 0.554536210
0.527469420 0.543746330 0.452402300
0.529218570 0.631539250 0.468477420
0.588594930 0.827547910 0.447690680
0.591406550 0.782637720 0.550025840
0.557283350 0.752985050 0.461909170
0.640651500 0.753279330 0.283939370
0.684904060 0.803081370 0.492649030
0.641651350 0.418547430 0.328972230
0.669311490 0.403264530 0.480537050
0.523482410 0.290211720 0.388224430
0.557052580 0.365019130 0.275898090
0.523024000 0.417457370 0.557100890
0.542896160 0.298602220 0.562133330
0.601892980 0.435406570 0.652310370
0.622407050 0.357686350 0.650489990
0.624845870 0.270552890 0.273789320
0.609764270 0.221711460 0.359186660
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)
0.22090160 0.52581562 0.33546177
0.27287138 0.39563718 0.28660012
0.14266291 0.45458768 0.23671573
0.63973362 0.64023656 0.47712729
0.54624019 0.58411318 0.48353722
0.58936931 0.77710793 0.47707637
0.27485462 0.48882259 0.29366038
0.17422813 0.53429118 0.25444018
0.36629454 0.53801588 0.36960156
0.45391832 0.47204538 0.36833680
0.38051444 0.42099052 0.49454779
0.60113321 0.57664091 0.43018372
0.63699549 0.72666464 0.43236582
0.63008449 0.42340452 0.42576402
0.56535792 0.32189360 0.35533756
0.56002811 0.36802649 0.55006083
0.28742065 0.52191634 0.19584231
0.31479411 0.50919421 0.36455695
0.19872173 0.56021328 0.16019066
0.13886107 0.59536529 0.28137482
0.59706735 0.58457713 0.32031758
0.61955411 0.50133711 0.45347059
0.63265375 0.71583867 0.32186205
0.68455646 0.76805985 0.44801717
0.40063649 0.47491001 0.41165216
0.35149532 0.45869084 0.57964386
0.47236724 0.55424500 0.36899942
0.58477754 0.37142248 0.44391140
0.59538478 0.38678491 0.63706993
0.60020570 0.25934026 0.31783169
0.20929313 0.49719275 0.39392523
0.22874910 0.57664765 0.35962178
0.26190219 0.54202819 0.16507439
0.26771278 0.37265975 0.35243720
0.30458592 0.37660085 0.25984616
0.24609494 0.37854261 0.24191175
0.11615033 0.46078013 0.18665089
0.12712628 0.43683824 0.29890388
0.16506877 0.41478319 0.21309219
0.18020140 0.58323100 0.11695292
0.11047617 0.58305876 0.30746036
0.38264415 0.55800022 0.27986336
0.36518279 0.59682295 0.43071147
0.47949721 0.42196126 0.42257878
0.45762296 0.45557499 0.27277045
0.34922068 0.37179306 0.45383012
0.42014028 0.38669876 0.53326230
0.31993845 0.47519214 0.56853731
0.36751221 0.48908797 0.62348447
0.49903098 0.56776154 0.33078754
0.47769157 0.57615233 0.42941300
0.63514177 0.64149616 0.55010486
0.67359729 0.62137455 0.46477667
0.60972939 0.62669445 0.29798090
0.54382595 0.57286362 0.55453621
0.52746942 0.54374633 0.45240230
0.52921857 0.63153925 0.46847742
0.58859493 0.82754791 0.44769068
0.59140655 0.78263772 0.55002584
0.55728335 0.75298505 0.46190917
0.64065150 0.75327933 0.28393937
0.68490406 0.80308137 0.49264903
0.64165135 0.41854743 0.32897223
0.66931149 0.40326453 0.48053705
0.52348241 0.29021172 0.38822443
0.55705258 0.36501913 0.27589809
0.52302400 0.41745737 0.55710089
0.54289616 0.29860222 0.56213333
0.60189298 0.43540657 0.65231037
0.62240705 0.35768635 0.65048999
0.62484587 0.27055289 0.27378932
0.60976427 0.22171146 0.35918666
position of ions in cartesian coordinates (Angst):
6.62704800 10.51631240 5.03192655
8.18614140 7.91274360 4.29900180
4.27988730 9.09175360 3.55073595
19.19200860 12.80473120 7.15690935
16.38720570 11.68226360 7.25305830
17.68107930 15.54215860 7.15614555
8.24563860 9.77645180 4.40490570
5.22684390 10.68582360 3.81660270
10.98883620 10.76031760 5.54402340
13.61754960 9.44090760 5.52505200
11.41543320 8.41981040 7.41821685
18.03399630 11.53281820 6.45275580
19.10986470 14.53329280 6.48548730
18.90253470 8.46809040 6.38646030
16.96073760 6.43787200 5.33006340
16.80084330 7.36052980 8.25091245
8.62261950 10.43832680 2.93763465
9.44382330 10.18388420 5.46835425
5.96165190 11.20426560 2.40285990
4.16583210 11.90730580 4.22062230
17.91202050 11.69154260 4.80476370
18.58662330 10.02674220 6.80205885
18.97961250 14.31677340 4.82793075
20.53669380 15.36119700 6.72025755
12.01909470 9.49820020 6.17478240
10.54485960 9.17381680 8.69465790
14.17101720 11.08490000 5.53499130
17.54332620 7.42844960 6.65867100
17.86154340 7.73569820 9.55604895
18.00617100 5.18680520 4.76747535
6.27879390 9.94385500 5.90887845
6.86247300 11.53295300 5.39432670
7.85706570 10.84056380 2.47611585
8.03138340 7.45319500 5.28655800
9.13757760 7.53201700 3.89769240
7.38284820 7.57085220 3.62867625
3.48450990 9.21560260 2.79976335
3.81378840 8.73676480 4.48355820
4.95206310 8.29566380 3.19638285
5.40604200 11.66462000 1.75429380
3.31428510 11.66117520 4.61190540
11.47932450 11.16000440 4.19795040
10.95548370 11.93645900 6.46067205
14.38491630 8.43922520 6.33868170
13.72868880 9.11149980 4.09155675
10.47662040 7.43586120 6.80745180
12.60420840 7.73397520 7.99893450
9.59815350 9.50384280 8.52805965
11.02536630 9.78175940 9.35226705
14.97092940 11.35523080 4.96181310
14.33074710 11.52304660 6.44119500
19.05425310 12.82992320 8.25157290
20.20791870 12.42749100 6.97165005
18.29188170 12.53388900 4.46971350
16.31477850 11.45727240 8.31804315
15.82408260 10.87492660 6.78603450
15.87655710 12.63078500 7.02716130
17.65784790 16.55095820 6.71536020
17.74219650 15.65275440 8.25038760
16.71850050 15.05970100 6.92863755
19.21954500 15.06558660 4.25909055
20.54712180 16.06162740 7.38973545
19.24954050 8.37094860 4.93458345
20.07934470 8.06529060 7.20805575
15.70447230 5.80423440 5.82336645
16.71157740 7.30038260 4.13847135
15.69072000 8.34914740 8.35651335
16.28688480 5.97204440 8.43199995
18.05678940 8.70813140 9.78465555
18.67221150 7.15372700 9.75734985
18.74537610 5.41105780 4.10683980
18.29292810 4.43422920 5.38779990
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2387
Maximum index for augmentation-charges 1431 (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) : 0.1453461E+04 (-0.4426138E+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 = 15348.33206199
-Hartree energ DENC = -20860.53412795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72752212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04316383
eigenvalues EBANDS = -1104.87159297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.46065155 eV
energy without entropy = 1453.50381537 energy(sigma->0) = 1453.47503949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222875E+04 (-0.1147482E+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 = 15348.33206199
-Hartree energ DENC = -20860.53412795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72752212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06269891
eigenvalues EBANDS = -2327.85229010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.58581715 eV
energy without entropy = 230.52311824 energy(sigma->0) = 230.56491751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5909255E+03 (-0.5875064E+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 = 15348.33206199
-Hartree energ DENC = -20860.53412795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72752212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03364462
eigenvalues EBANDS = -2918.74871537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.33966241 eV
energy without entropy = -360.37330703 energy(sigma->0) = -360.35087728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7238259E+02 (-0.7209101E+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 = 15348.33206199
-Hartree energ DENC = -20860.53412795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72752212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03822353
eigenvalues EBANDS = -2991.13588764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72225577 eV
energy without entropy = -432.76047930 energy(sigma->0) = -432.73499695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640699E+01 (-0.1637899E+01)
number of electron 183.9999977 magnetization
augmentation part 8.2811235 magnetization
Broyden mixing:
rms(total) = 0.42708E+01 rms(broyden)= 0.42683E+01
rms(prec ) = 0.44302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -20860.53412795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72752212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03861592
eigenvalues EBANDS = -2992.77697915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.36295489 eV
energy without entropy = -434.40157081 energy(sigma->0) = -434.37582686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584793E+02 (-0.1471180E+02)
number of electron 183.9999983 magnetization
augmentation part 6.3904745 magnetization
Broyden mixing:
rms(total) = 0.20856E+01 rms(broyden)= 0.20849E+01
rms(prec ) = 0.21240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21288.65233879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.92784683
PAW double counting = 10154.84304741 -10009.35936904
entropy T*S EENTRO = 0.04809954
eigenvalues EBANDS = -2538.89607987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.51502634 eV
energy without entropy = -388.56312588 energy(sigma->0) = -388.53105952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468190E+01 (-0.1337190E+01)
number of electron 183.9999984 magnetization
augmentation part 6.1008829 magnetization
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10426E+01
rms(prec ) = 0.10683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21432.61966226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.11405022
PAW double counting = 15107.60273713 -14962.85623031
entropy T*S EENTRO = 0.03929620
eigenvalues EBANDS = -2398.90079502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04683645 eV
energy without entropy = -385.08613265 energy(sigma->0) = -385.05993519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1424715E+01 (-0.2934992E+00)
number of electron 183.9999983 magnetization
augmentation part 6.1968677 magnetization
Broyden mixing:
rms(total) = 0.43996E+00 rms(broyden)= 0.43987E+00
rms(prec ) = 0.45906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.2305 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21507.07830699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.07164068
PAW double counting = 17362.06543876 -17217.53700483
entropy T*S EENTRO = 0.03776286
eigenvalues EBANDS = -2326.75541964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62212157 eV
energy without entropy = -383.65988443 energy(sigma->0) = -383.63470919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5329221E+00 (-0.1433187E+00)
number of electron 183.9999982 magnetization
augmentation part 6.1701361 magnetization
Broyden mixing:
rms(total) = 0.13271E+00 rms(broyden)= 0.13257E+00
rms(prec ) = 0.15159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.2839 1.1190 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21587.18382280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07185808
PAW double counting = 19017.01575603 -18872.78819445
entropy T*S EENTRO = 0.02175628
eigenvalues EBANDS = -2249.80032015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08919943 eV
energy without entropy = -383.11095571 energy(sigma->0) = -383.09645152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1022249E+00 (-0.1759223E-01)
number of electron 183.9999983 magnetization
augmentation part 6.1595269 magnetization
Broyden mixing:
rms(total) = 0.10181E+00 rms(broyden)= 0.10174E+00
rms(prec ) = 0.12004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.2413 1.2641 0.8687 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21607.50973712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64439800
PAW double counting = 19129.46464913 -18985.21736417
entropy T*S EENTRO = 0.05270931
eigenvalues EBANDS = -2229.99539729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98697455 eV
energy without entropy = -383.03968387 energy(sigma->0) = -383.00454432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5811647E-02 (-0.4950369E-01)
number of electron 183.9999983 magnetization
augmentation part 6.1610630 magnetization
Broyden mixing:
rms(total) = 0.89647E-01 rms(broyden)= 0.89460E-01
rms(prec ) = 0.10381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.2640 1.3883 0.9988 0.9988 0.7166 0.7166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21621.58706043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86758079
PAW double counting = 19123.82419740 -18979.52590712
entropy T*S EENTRO = 0.04326724
eigenvalues EBANDS = -2216.17700838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98116291 eV
energy without entropy = -383.02443015 energy(sigma->0) = -382.99558532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2804623E-01 (-0.1206030E-01)
number of electron 183.9999983 magnetization
augmentation part 6.1562440 magnetization
Broyden mixing:
rms(total) = 0.90920E-01 rms(broyden)= 0.90732E-01
rms(prec ) = 0.10507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
2.2793 1.3176 0.9527 0.9527 0.8030 0.4941 0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21631.19637770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08771060
PAW double counting = 19148.99485457 -19004.68200521
entropy T*S EENTRO = 0.05229874
eigenvalues EBANDS = -2206.78336526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95311668 eV
energy without entropy = -383.00541542 energy(sigma->0) = -382.97054959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9372055E-02 (-0.9214231E-02)
number of electron 183.9999983 magnetization
augmentation part 6.1557378 magnetization
Broyden mixing:
rms(total) = 0.68441E-01 rms(broyden)= 0.68276E-01
rms(prec ) = 0.81683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
2.0766 1.7835 1.0589 1.0589 0.7421 0.7421 0.7200 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21633.08440478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11820482
PAW double counting = 19150.10528871 -19005.78903301
entropy T*S EENTRO = 0.05396696
eigenvalues EBANDS = -2204.92153491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94374462 eV
energy without entropy = -382.99771159 energy(sigma->0) = -382.96173361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1265232E-01 (-0.2317004E-02)
number of electron 183.9999983 magnetization
augmentation part 6.1536548 magnetization
Broyden mixing:
rms(total) = 0.46589E-01 rms(broyden)= 0.46345E-01
rms(prec ) = 0.59153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
2.4784 2.4784 1.0951 1.0951 0.8556 0.8556 0.6507 0.6507 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21645.04784434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27747251
PAW double counting = 19111.77222406 -18967.41680298
entropy T*S EENTRO = 0.05091211
eigenvalues EBANDS = -2193.14082125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93109230 eV
energy without entropy = -382.98200441 energy(sigma->0) = -382.94806300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1058707E-01 (-0.2334219E-02)
number of electron 183.9999983 magnetization
augmentation part 6.1521244 magnetization
Broyden mixing:
rms(total) = 0.31232E-01 rms(broyden)= 0.31205E-01
rms(prec ) = 0.39289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.6568 2.6568 1.0910 1.0910 0.6460 0.6460 0.9663 0.7330 0.7330 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21665.95138855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61181393
PAW double counting = 19100.82993382 -18956.42953674
entropy T*S EENTRO = 0.04962360
eigenvalues EBANDS = -2172.60471887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92050523 eV
energy without entropy = -382.97012883 energy(sigma->0) = -382.93704643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1531732E-02 (-0.7552052E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1509125 magnetization
Broyden mixing:
rms(total) = 0.16798E-01 rms(broyden)= 0.16719E-01
rms(prec ) = 0.23883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
3.0533 2.5948 0.6506 0.6506 1.0000 1.0000 1.0355 1.0355 0.7536 0.7536
0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21674.51037781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72390853
PAW double counting = 19091.75365168 -18947.34403957
entropy T*S EENTRO = 0.05087546
eigenvalues EBANDS = -2164.16982284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92203696 eV
energy without entropy = -382.97291242 energy(sigma->0) = -382.93899545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7950793E-02 (-0.6878987E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1491784 magnetization
Broyden mixing:
rms(total) = 0.32061E-01 rms(broyden)= 0.32014E-01
rms(prec ) = 0.37488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
3.4394 2.5170 1.2225 1.2225 1.0241 1.0241 0.6501 0.6501 0.8711 0.7310
0.4755 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21682.71447257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79756779
PAW double counting = 19073.97425754 -18929.55498847
entropy T*S EENTRO = 0.04989688
eigenvalues EBANDS = -2156.05601652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92998775 eV
energy without entropy = -382.97988463 energy(sigma->0) = -382.94662005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6049133E-02 (-0.9923215E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1495999 magnetization
Broyden mixing:
rms(total) = 0.11826E-01 rms(broyden)= 0.11674E-01
rms(prec ) = 0.15326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
4.1778 2.4279 2.1369 0.6513 0.6513 1.0500 1.0028 1.0028 0.8239 0.8239
0.8419 0.3072 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21689.47808035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85242461
PAW double counting = 19067.65892524 -18923.23612690
entropy T*S EENTRO = 0.05132369
eigenvalues EBANDS = -2149.35827076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93603689 eV
energy without entropy = -382.98736058 energy(sigma->0) = -382.95314478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9907506E-02 (-0.3142211E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1484751 magnetization
Broyden mixing:
rms(total) = 0.81675E-02 rms(broyden)= 0.81594E-02
rms(prec ) = 0.10158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.5817 2.4377 2.3085 0.6513 0.6513 1.0468 1.0468 1.1865 0.9548 0.9548
0.7734 0.7734 0.3071 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21696.86646865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90364427
PAW double counting = 19062.70278151 -18918.28041090
entropy T*S EENTRO = 0.05051893
eigenvalues EBANDS = -2142.02977714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94594439 eV
energy without entropy = -382.99646333 energy(sigma->0) = -382.96278404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7176832E-02 (-0.1592900E-03)
number of electron 183.9999983 magnetization
augmentation part 6.1492331 magnetization
Broyden mixing:
rms(total) = 0.73599E-02 rms(broyden)= 0.73469E-02
rms(prec ) = 0.85461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
4.9039 2.4405 2.4405 1.3411 1.3411 0.6507 0.6507 1.0185 1.0185 0.7685
0.7685 0.8034 0.8034 0.3072 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21699.64288281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90664233
PAW double counting = 19061.66836699 -18917.24519193
entropy T*S EENTRO = 0.05093744
eigenvalues EBANDS = -2139.26476084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95312122 eV
energy without entropy = -383.00405866 energy(sigma->0) = -382.97010037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6847209E-02 (-0.3896038E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1490470 magnetization
Broyden mixing:
rms(total) = 0.47883E-02 rms(broyden)= 0.47854E-02
rms(prec ) = 0.56875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
6.1837 2.7181 2.4424 1.5263 1.5263 0.6503 0.6503 0.9893 0.9893 1.1157
0.8503 0.8503 0.8264 0.7072 0.3072 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21701.53541854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90705215
PAW double counting = 19067.40750439 -18922.98413438
entropy T*S EENTRO = 0.05083220
eigenvalues EBANDS = -2137.37957184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95996843 eV
energy without entropy = -383.01080064 energy(sigma->0) = -382.97691250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5023894E-02 (-0.2829793E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1490456 magnetization
Broyden mixing:
rms(total) = 0.38939E-02 rms(broyden)= 0.38927E-02
rms(prec ) = 0.45344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
6.7034 2.8787 2.2796 1.9633 0.6506 0.6506 1.1517 1.1517 1.1993 1.1993
0.8835 0.8835 0.8115 0.8115 0.7194 0.3072 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.10430410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90433430
PAW double counting = 19069.25997091 -18924.83451119
entropy T*S EENTRO = 0.05086804
eigenvalues EBANDS = -2135.81511787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96499233 eV
energy without entropy = -383.01586036 energy(sigma->0) = -382.98194834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2999692E-02 (-0.2670477E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1487729 magnetization
Broyden mixing:
rms(total) = 0.33326E-02 rms(broyden)= 0.33171E-02
rms(prec ) = 0.37755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
7.1039 3.2924 2.3650 1.4943 1.4943 1.5105 1.1834 1.1834 0.6506 0.6506
1.0326 1.0326 0.8043 0.8043 0.7199 0.7199 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.41519602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89853921
PAW double counting = 19069.81871368 -18925.39299194
entropy T*S EENTRO = 0.05064131
eigenvalues EBANDS = -2135.50146585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96799202 eV
energy without entropy = -383.01863333 energy(sigma->0) = -382.98487246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1979917E-02 (-0.1082971E-04)
number of electron 183.9999983 magnetization
augmentation part 6.1487397 magnetization
Broyden mixing:
rms(total) = 0.24582E-02 rms(broyden)= 0.24574E-02
rms(prec ) = 0.27584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
7.3856 3.5763 2.1534 2.1534 1.5130 1.5130 0.6506 0.6506 1.0577 1.0577
1.0248 1.0248 0.8383 0.8383 0.8390 0.8390 0.7255 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.64462078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89445539
PAW double counting = 19071.14763564 -18926.72256392
entropy T*S EENTRO = 0.05067334
eigenvalues EBANDS = -2135.26931919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96997194 eV
energy without entropy = -383.02064528 energy(sigma->0) = -382.98686305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1134835E-02 (-0.3861848E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1488089 magnetization
Broyden mixing:
rms(total) = 0.99988E-03 rms(broyden)= 0.99512E-03
rms(prec ) = 0.11872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
7.5862 4.1461 2.2969 2.2969 2.0288 1.0945 1.0945 1.2876 1.2876 0.6506
0.6506 1.0540 1.0540 0.8209 0.8209 0.7875 0.7875 0.7293 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.73439003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89124597
PAW double counting = 19071.40182446 -18926.97654027
entropy T*S EENTRO = 0.05074740
eigenvalues EBANDS = -2135.17776189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97110677 eV
energy without entropy = -383.02185417 energy(sigma->0) = -382.98802257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1065100E-02 (-0.5578394E-05)
number of electron 183.9999983 magnetization
augmentation part 6.1488236 magnetization
Broyden mixing:
rms(total) = 0.10045E-02 rms(broyden)= 0.10007E-02
rms(prec ) = 0.11253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
8.0013 4.6195 2.5873 2.5873 1.4453 1.3946 1.3946 0.6506 0.6506 1.0612
1.0612 1.0745 1.0745 1.0153 1.0153 0.8057 0.8057 0.7368 0.7368 0.3072
0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.83169599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88992988
PAW double counting = 19071.58066553 -18927.15549419
entropy T*S EENTRO = 0.05079815
eigenvalues EBANDS = -2135.08014284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97217187 eV
energy without entropy = -383.02297002 energy(sigma->0) = -382.98910459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3651545E-03 (-0.9253200E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1487850 magnetization
Broyden mixing:
rms(total) = 0.64712E-03 rms(broyden)= 0.64690E-03
rms(prec ) = 0.72153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
8.2861 4.8233 2.6600 2.6600 1.9006 1.9006 1.0615 1.0615 0.6506 0.6506
1.1919 1.1919 1.0683 1.0683 0.8145 0.8145 0.9629 0.7791 0.7791 0.7497
0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.88128738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88992626
PAW double counting = 19071.52216244 -18927.09704142
entropy T*S EENTRO = 0.05078476
eigenvalues EBANDS = -2135.03084928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97253703 eV
energy without entropy = -383.02332179 energy(sigma->0) = -382.98946528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1766926E-03 (-0.9171859E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1487836 magnetization
Broyden mixing:
rms(total) = 0.73167E-03 rms(broyden)= 0.73050E-03
rms(prec ) = 0.82460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
8.4291 5.3867 2.9074 2.4580 2.0249 2.0249 1.0758 1.0758 0.6506 0.6506
1.0845 1.0845 1.2290 1.1468 1.1468 0.8232 0.8232 0.8796 0.8796 0.7449
0.7449 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.91660646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89001747
PAW double counting = 19071.40264470 -18926.97753831
entropy T*S EENTRO = 0.05080014
eigenvalues EBANDS = -2134.99579884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97271372 eV
energy without entropy = -383.02351386 energy(sigma->0) = -382.98964710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1122443E-03 (-0.5745689E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1487593 magnetization
Broyden mixing:
rms(total) = 0.17525E-03 rms(broyden)= 0.17004E-03
rms(prec ) = 0.20945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
8.4740 5.4719 2.7619 2.4943 1.9732 1.9732 1.0804 1.0804 0.6506 0.6506
1.4085 1.2838 1.2838 1.1028 1.1028 0.8221 0.8221 0.8879 0.8879 0.8642
0.7511 0.7511 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.92772540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89008008
PAW double counting = 19071.29331328 -18926.86827798
entropy T*S EENTRO = 0.05075836
eigenvalues EBANDS = -2134.98474189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97282596 eV
energy without entropy = -383.02358432 energy(sigma->0) = -382.98974542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3754992E-04 (-0.1910751E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1487565 magnetization
Broyden mixing:
rms(total) = 0.30455E-03 rms(broyden)= 0.30386E-03
rms(prec ) = 0.34282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
8.4561 5.7445 2.9014 2.6428 2.2167 2.2167 1.5348 1.5348 1.0964 1.0964
0.6506 0.6506 1.0389 1.0389 1.1405 1.0615 1.0615 0.8207 0.8207 0.9316
0.8281 0.7576 0.7576 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.92785131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88994468
PAW double counting = 19071.25999610 -18926.83494682
entropy T*S EENTRO = 0.05075107
eigenvalues EBANDS = -2134.98452482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97286351 eV
energy without entropy = -383.02361458 energy(sigma->0) = -382.98978053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5576860E-04 (-0.2512280E-06)
number of electron 183.9999983 magnetization
augmentation part 6.1487822 magnetization
Broyden mixing:
rms(total) = 0.17196E-03 rms(broyden)= 0.17055E-03
rms(prec ) = 0.19654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
8.6587 6.2012 3.5850 2.4413 2.4413 1.6913 1.6913 1.4387 1.1016 1.1016
0.6506 0.6506 1.2542 1.2542 1.0780 1.0780 0.9683 0.9683 0.8257 0.8257
0.8870 0.8870 0.7521 0.7521 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.93414584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88983333
PAW double counting = 19071.10449617 -18926.67935147
entropy T*S EENTRO = 0.05076888
eigenvalues EBANDS = -2134.97828794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97291928 eV
energy without entropy = -383.02368816 energy(sigma->0) = -382.98984224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1648994E-04 (-0.8971316E-07)
number of electron 183.9999983 magnetization
augmentation part 6.1487808 magnetization
Broyden mixing:
rms(total) = 0.17366E-03 rms(broyden)= 0.17360E-03
rms(prec ) = 0.19455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
8.6773 6.4916 3.9662 2.5779 2.4917 1.8349 1.8349 1.5972 1.1226 1.1226
0.6506 0.6506 1.0119 1.0119 1.1172 1.1172 1.1811 1.1811 0.8205 0.8205
0.9572 0.9572 0.7833 0.7548 0.7548 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.94242472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88996038
PAW double counting = 19071.10805523 -18926.68293689
entropy T*S EENTRO = 0.05076757
eigenvalues EBANDS = -2134.97012492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97293577 eV
energy without entropy = -383.02370334 energy(sigma->0) = -382.98985829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1195067E-04 (-0.5706811E-07)
number of electron 183.9999983 magnetization
augmentation part 6.1487748 magnetization
Broyden mixing:
rms(total) = 0.80458E-04 rms(broyden)= 0.80104E-04
rms(prec ) = 0.88613E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
8.8288 6.9229 4.4034 2.8246 2.3003 2.0079 2.0079 1.4810 1.3377 1.3377
1.1147 1.1147 0.6506 0.6506 1.0947 1.0947 1.0992 1.0992 0.9546 0.9546
0.8223 0.8223 0.8149 0.8149 0.7502 0.7502 0.3072 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.94714787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89001776
PAW double counting = 19071.11691830 -18926.69182651
entropy T*S EENTRO = 0.05076242
eigenvalues EBANDS = -2134.96543941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97294772 eV
energy without entropy = -383.02371014 energy(sigma->0) = -382.98986853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6518683E-05 (-0.3350588E-07)
number of electron 183.9999983 magnetization
augmentation part 6.1487748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.33206199
-Hartree energ DENC = -21703.94730727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88996403
PAW double counting = 19071.13378776 -18926.70869117
entropy T*S EENTRO = 0.05076196
eigenvalues EBANDS = -2134.96523714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97295424 eV
energy without entropy = -383.02371620 energy(sigma->0) = -382.98987489
--------------------------------------------------------------------------------------------------------
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 -57.5562 2 -57.3961 3 -57.9464 4 -57.6387 5 -57.5170
6 -58.0448 7 -93.0331 8 -93.4981 9 -93.0081 10 -92.7564
11 -92.7225 12 -93.1872 13 -93.6055 14 -93.1443 15 -92.7974
16 -92.7647 17 -79.3353 18 -79.6671 19 -80.4093 20 -80.2231
21 -79.6521 22 -79.8730 23 -80.5315 24 -80.3118 25 -71.9618
26 -72.1590 27 -72.2276 28 -71.9214 29 -72.1395 30 -72.2811
31 -41.6732 32 -41.5792 33 -43.3819 34 -41.1927 35 -41.1495
36 -41.2544 37 -41.7440 38 -41.7790 39 -41.7125 40 -44.7335
41 -44.6708 42 -39.6984 43 -39.7020 44 -39.8205 45 -39.7948
46 -39.6648 47 -39.7674 48 -42.8844 49 -42.9041 50 -42.8829
51 -42.9859 52 -41.8086 53 -41.7473 54 -43.6321 55 -41.5495
56 -41.6328 57 -41.6578 58 -41.8341 59 -41.8626 60 -41.8117
61 -44.8477 62 -44.7539 63 -39.9220 64 -39.8454 65 -39.8217
66 -39.7936 67 -39.7271 68 -39.7791 69 -42.8857 70 -42.8860
71 -43.0120 72 -43.0294
E-fermi : -5.1612 XC(G=0): -1.0180 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0895 2.00000
2 -24.9853 2.00000
3 -24.5403 2.00000
4 -24.4286 2.00000
5 -24.2557 2.00000
6 -24.0277 2.00000
7 -23.7411 2.00000
8 -23.4947 2.00000
9 -20.6581 2.00000
10 -20.4974 2.00000
11 -20.3407 2.00000
12 -20.3037 2.00000
13 -19.5844 2.00000
14 -19.5431 2.00000
15 -17.3738 2.00000
16 -17.2037 2.00000
17 -16.9473 2.00000
18 -16.6739 2.00000
19 -16.5304 2.00000
20 -16.2486 2.00000
21 -13.7652 2.00000
22 -13.5717 2.00000
23 -13.4144 2.00000
24 -13.2093 2.00000
25 -12.8379 2.00000
26 -12.7474 2.00000
27 -12.5941 2.00000
28 -12.4919 2.00000
29 -12.3027 2.00000
30 -12.1230 2.00000
31 -11.7457 2.00000
32 -11.5982 2.00000
33 -11.4250 2.00000
34 -11.3059 2.00000
35 -11.2842 2.00000
36 -11.1721 2.00000
37 -10.5986 2.00000
38 -10.5333 2.00000
39 -10.2930 2.00000
40 -10.1626 2.00000
41 -10.1130 2.00000
42 -9.9042 2.00000
43 -9.8879 2.00000
44 -9.7627 2.00000
45 -9.7218 2.00000
46 -9.6897 2.00000
47 -9.6297 2.00000
48 -9.5327 2.00000
49 -9.4629 2.00000
50 -9.4262 2.00000
51 -9.3668 2.00000
52 -9.2744 2.00000
53 -9.1627 2.00000
54 -9.0710 2.00000
55 -9.0559 2.00000
56 -8.9049 2.00000
57 -8.8655 2.00000
58 -8.6907 2.00000
59 -8.6574 2.00000
60 -8.6136 2.00000
61 -8.5137 2.00000
62 -8.4597 2.00000
63 -8.1975 2.00000
64 -8.1666 2.00000
65 -8.1473 2.00000
66 -8.0378 2.00000
67 -7.9071 2.00000
68 -7.8961 2.00000
69 -7.8494 2.00000
70 -7.7652 2.00000
71 -7.5569 2.00000
72 -7.4854 2.00000
73 -7.4492 2.00000
74 -7.3342 2.00000
75 -7.2353 2.00000
76 -7.1295 2.00000
77 -7.0331 2.00000
78 -6.9977 2.00000
79 -6.9163 2.00000
80 -6.8541 2.00000
81 -6.8197 2.00000
82 -6.7319 2.00000
83 -6.6916 2.00000
84 -6.5231 2.00000
85 -6.1686 2.00000
86 -6.0571 2.00000
87 -5.9052 2.00000
88 -5.8507 2.00001
89 -5.3742 2.06126
90 -5.3634 2.05249
91 -5.3314 2.00402
92 -5.2911 1.88221
93 -0.8397 -0.00000
94 -0.7450 -0.00000
95 -0.4003 -0.00000
96 -0.2714 -0.00000
97 -0.1820 -0.00000
98 -0.1106 -0.00000
99 -0.0282 -0.00000
100 0.0216 -0.00000
101 0.1682 0.00000
102 0.2511 0.00000
103 0.2738 0.00000
104 0.3474 0.00000
105 0.3874 0.00000
106 0.4216 0.00000
107 0.5235 0.00000
108 0.5661 0.00000
109 0.5917 0.00000
110 0.6274 0.00000
111 0.6791 0.00000
112 0.6809 0.00000
113 0.7048 0.00000
114 0.7222 0.00000
115 0.7622 0.00000
116 0.8056 0.00000
117 0.8142 0.00000
118 0.8371 0.00000
119 0.8564 0.00000
120 0.8824 0.00000
121 0.9126 0.00000
122 0.9338 0.00000
123 0.9749 0.00000
124 1.0642 0.00000
125 1.0797 0.00000
126 1.0913 0.00000
127 1.1179 0.00000
128 1.1414 0.00000
129 1.1488 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 -0.014 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 -0.014 -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 0.100 0.202 -0.040 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.100 -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
-0.040 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4841.99197 4652.70644 5853.62082 723.14892 -474.04993 1221.97924
Hartree 6785.70201 6787.54839 8130.70841 627.35460 -402.55997 1176.65764
E(xc) -724.30184 -724.79347 -724.58868 0.27083 -0.30815 0.05759
Local -13616.27287-13429.76348-15955.11293 -1344.35575 854.85783 -2401.38864
n-local -65.19484 -62.41788 -63.96383 -0.98362 -0.15970 -2.43015
augment 10.82549 10.14975 10.04529 -0.29853 1.43332 0.01772
Kinetic 2749.22131 2743.89378 2727.55706 -3.91172 21.55407 6.82646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2660312 -9.9137123 -8.9711140 1.2247260 0.7674521 1.7198488
in kB -0.9374573 -1.7648361 -1.5970351 0.2180254 0.1366216 0.3061670
external PRESSURE = -1.4331095 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 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.143E-03 -.147E-04 0.512E-04
0.635E+02 0.184E+03 0.284E+02 -.632E+02 -.181E+03 -.281E+02 -.309E+00 -.304E+01 -.268E+00 -.943E-04 -.140E-03 -.318E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.253E+00 -.115E-03 -.238E-04 -.111E-05
-.142E+03 -.357E+02 -.105E+03 0.139E+03 0.360E+02 0.103E+03 0.291E+01 -.202E+00 0.251E+01 0.183E-03 -.335E-04 0.560E-04
0.453E+02 -.819E+02 -.115E+03 -.420E+02 0.818E+02 0.115E+03 -.346E+01 -.845E-01 0.858E+00 0.444E-03 0.390E-04 0.299E-03
0.494E+02 -.155E+03 -.628E+02 -.472E+02 0.154E+03 0.616E+02 -.219E+01 0.164E+01 0.124E+01 0.768E-04 0.747E-04 0.890E-04
0.909E+02 0.553E+02 -.541E+00 -.930E+02 -.571E+02 -.103E+01 0.213E+01 0.179E+01 0.157E+01 -.146E-03 -.649E-04 0.237E-04
0.122E+03 0.231E+02 -.215E+02 -.122E+03 -.260E+02 0.231E+02 0.156E+00 0.285E+01 -.166E+01 -.126E-03 -.900E-05 0.195E-04
-.959E+01 -.160E+03 0.260E+02 0.111E+02 0.162E+03 -.274E+02 -.156E+01 -.240E+01 0.134E+01 -.438E-03 0.917E-04 -.160E-04
-.323E+02 0.105E+03 0.780E+02 0.334E+02 -.105E+03 -.793E+02 -.103E+01 0.411E+00 0.118E+01 0.114E-03 -.753E-03 -.854E-04
0.273E+02 0.165E+03 -.818E+02 -.276E+02 -.167E+03 0.831E+02 0.309E+00 0.196E+01 -.134E+01 -.851E-04 -.339E-03 0.143E-03
-.589E+02 -.544E+02 -.411E+02 0.572E+02 0.578E+02 0.430E+02 0.195E+01 -.327E+01 -.179E+01 0.389E-03 -.242E-03 0.255E-04
-.471E+02 -.938E+02 -.550E+02 0.451E+02 0.934E+02 0.576E+02 0.196E+01 0.425E+00 -.266E+01 0.137E-03 0.281E-04 0.230E-04
-.221E+03 0.105E+03 0.517E+02 0.223E+03 -.107E+03 -.532E+02 -.191E+01 0.232E+01 0.146E+01 -.145E-03 -.509E-03 -.235E-04
0.441E+02 0.109E+03 0.928E+02 -.460E+02 -.110E+03 -.945E+02 0.174E+01 0.566E+00 0.172E+01 0.799E-03 -.559E-03 0.301E-04
0.610E+02 0.120E+03 -.107E+03 -.624E+02 -.120E+03 0.109E+03 0.151E+01 0.804E-01 -.185E+01 0.365E-03 -.219E-03 -.461E-03
-.760E+02 -.651E+02 0.263E+03 0.112E+03 0.624E+02 -.274E+03 -.360E+02 0.264E+01 0.104E+02 -.220E-03 -.387E-04 -.115E-03
0.895E+02 -.560E+02 -.104E+03 -.964E+02 0.532E+02 0.121E+03 0.681E+01 0.280E+01 -.177E+02 -.405E-03 -.316E-04 -.830E-05
0.721E+02 -.112E+03 0.243E+03 -.382E+02 0.103E+03 -.242E+03 -.338E+02 0.863E+01 -.172E+01 -.146E-03 -.380E-04 -.765E-04
0.241E+03 -.228E+03 -.518E+02 -.225E+03 0.261E+03 0.432E+02 -.159E+02 -.331E+02 0.861E+01 -.139E-03 -.189E-04 0.781E-04
-.484E+02 0.132E+02 0.304E+03 0.325E+02 -.418E+02 -.322E+03 0.158E+02 0.286E+02 0.184E+02 0.522E-03 -.157E-03 -.192E-03
-.229E+03 0.489E+02 -.816E+02 0.233E+03 -.479E+02 0.963E+02 -.463E+01 -.106E+01 -.147E+02 0.294E-03 -.714E-03 -.319E-04
-.929E+02 -.124E+03 0.254E+03 0.822E+02 0.918E+02 -.260E+03 0.107E+02 0.327E+02 0.557E+01 0.195E-03 0.360E-05 -.153E-03
-.316E+03 -.175E+03 -.272E+02 0.343E+03 0.161E+03 0.387E+01 -.264E+02 0.139E+02 0.233E+02 0.927E-04 -.406E-04 -.125E-05
0.148E+02 0.536E+02 -.129E+02 -.153E+02 -.547E+02 0.141E+02 0.328E+00 0.109E+01 -.120E+01 -.423E-03 -.419E-03 0.117E-03
0.106E+03 0.421E+02 -.209E+03 -.105E+03 -.573E+02 0.212E+03 -.101E+01 0.153E+02 -.329E+01 -.152E-03 -.166E-04 0.216E-03
0.533E+02 -.125E+03 0.926E+02 -.694E+02 0.126E+03 -.100E+03 0.160E+02 -.137E+01 0.735E+01 0.721E-03 -.106E-03 0.211E-03
-.565E+02 0.139E+03 0.152E+01 0.554E+02 -.139E+03 -.120E+01 0.114E+01 0.722E+00 -.384E+00 0.423E-03 -.697E-03 -.302E-03
-.797E+02 0.835E+02 -.216E+03 0.665E+02 -.888E+02 0.222E+03 0.133E+02 0.531E+01 -.570E+01 0.118E-03 -.188E-03 -.404E-03
-.790E+02 0.189E+03 0.104E+03 0.651E+02 -.190E+03 -.110E+03 0.139E+02 0.141E+01 0.616E+01 -.957E-04 0.211E-04 0.188E-04
0.454E+02 0.278E+02 -.719E+02 -.470E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.387E-04 -.430E-05 0.211E-04
0.106E+02 -.738E+02 -.428E+02 -.949E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.344E-04 0.870E-05 0.167E-04
0.468E+02 -.463E+02 0.778E+02 -.530E+02 0.497E+02 -.817E+02 0.614E+01 -.335E+01 0.395E+01 -.590E-04 0.145E-04 -.387E-04
0.281E+02 0.634E+02 -.495E+02 -.288E+02 -.657E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 -.206E-04 -.366E-04 0.282E-05
-.345E+02 0.603E+02 0.342E+02 0.392E+02 -.622E+02 -.361E+02 -.466E+01 0.190E+01 0.197E+01 -.926E-05 -.487E-04 -.140E-04
0.508E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 -.186E-04 -.286E-04 -.985E-05
0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 -.138E-04 -.439E-05 0.303E-05
0.578E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.208E-04 0.238E-05 0.313E-05
0.413E+01 0.677E+02 0.278E+02 -.880E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.256E-04 -.256E-05 -.241E-05
0.655E+02 -.601E+02 0.934E+02 -.701E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.566E+01 -.214E-04 -.388E-05 -.160E-04
0.114E+03 0.201E+00 -.450E+02 -.122E+03 -.207E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.875E-05 -.279E-05 0.123E-04
-.839E+01 -.347E+02 0.500E+02 0.941E+01 0.356E+02 -.529E+02 -.104E+01 -.882E+00 0.287E+01 -.785E-04 0.294E-04 -.851E-04
0.114E+02 -.633E+02 -.279E+02 -.115E+02 0.657E+02 0.298E+02 0.641E-01 -.245E+01 -.189E+01 -.740E-04 0.643E-04 0.439E-04
-.621E+01 0.400E+02 -.959E+01 0.772E+01 -.419E+02 0.112E+02 -.154E+01 0.202E+01 -.164E+01 0.140E-03 -.188E-03 0.497E-04
-.297E+01 0.237E+02 0.597E+02 0.313E+01 -.247E+02 -.631E+02 -.257E+00 0.663E+00 0.310E+01 0.409E-04 -.145E-03 -.129E-03
0.285E+02 0.607E+02 -.211E+01 -.304E+02 -.627E+02 0.863E+00 0.193E+01 0.205E+01 0.126E+01 -.274E-04 -.782E-04 -.163E-06
-.133E+02 0.449E+02 -.339E+02 0.158E+02 -.463E+02 0.351E+02 -.247E+01 0.146E+01 -.122E+01 0.326E-04 -.857E-04 0.396E-04
0.880E+02 -.192E+02 -.268E+02 -.948E+02 0.214E+02 0.257E+02 0.676E+01 -.226E+01 0.114E+01 -.110E-03 0.251E-04 0.172E-04
-.171E+02 -.433E+02 -.801E+02 0.205E+02 0.476E+02 0.849E+02 -.340E+01 -.423E+01 -.474E+01 0.216E-04 0.523E-04 0.935E-04
-.379E+02 -.360E+02 0.676E+02 0.433E+02 0.379E+02 -.720E+02 -.555E+01 -.199E+01 0.408E+01 0.306E-03 0.830E-04 -.190E-03
0.124E+02 -.555E+02 -.599E+02 -.119E+02 0.587E+02 0.662E+02 -.110E+01 -.319E+01 -.637E+01 0.870E-04 0.152E-03 0.285E-03
-.228E+02 -.116E+02 -.866E+02 0.222E+02 0.117E+02 0.918E+02 0.621E+00 -.824E-01 -.523E+01 0.334E-04 -.354E-05 0.259E-04
-.966E+02 0.157E+02 -.767E+01 0.102E+03 -.175E+02 0.683E+01 -.494E+01 0.187E+01 0.858E+00 0.282E-04 -.249E-04 -.373E-06
-.391E+02 -.633E+02 0.766E+02 0.421E+02 0.700E+02 -.794E+02 -.303E+01 -.677E+01 0.292E+01 0.662E-04 0.811E-05 -.378E-04
0.121E+02 -.584E+01 -.859E+02 -.123E+02 0.484E+01 0.916E+02 0.460E+00 0.122E+01 -.534E+01 0.657E-04 -.171E-04 0.108E-03
0.262E+02 0.270E+02 -.197E+01 -.291E+02 -.314E+02 -.363E+00 0.286E+01 0.420E+01 0.235E+01 0.178E-03 -.790E-04 0.944E-04
0.381E+02 -.709E+02 -.106E+02 -.404E+02 0.756E+02 0.961E+01 0.245E+01 -.461E+01 0.107E+01 0.719E-04 0.970E-04 0.620E-04
0.103E+02 -.829E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.173E+00 -.493E+01 0.213E+01 0.163E-04 -.600E-05 0.202E-04
0.314E+01 -.367E+02 -.737E+02 -.291E+01 0.373E+02 0.790E+02 -.226E+00 -.559E+00 -.532E+01 0.171E-04 0.101E-04 0.210E-04
0.610E+02 -.171E+02 -.183E+00 -.658E+02 0.148E+02 -.920E+00 0.474E+01 0.232E+01 0.110E+01 0.354E-04 0.309E-04 0.218E-04
-.367E+02 -.897E+02 0.872E+02 0.387E+02 0.960E+02 -.922E+02 -.204E+01 -.627E+01 0.503E+01 0.243E-04 0.144E-05 -.301E-04
-.385E+02 -.908E+02 -.711E+02 0.388E+02 0.968E+02 0.768E+02 -.338E+00 -.605E+01 -.569E+01 0.661E-05 -.310E-04 -.924E-05
-.492E+02 0.156E+02 0.521E+02 0.499E+02 -.157E+02 -.551E+02 -.726E+00 0.151E+00 0.298E+01 -.169E-04 -.118E-03 0.370E-04
-.738E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.834E+00 -.171E+01 -.483E-04 -.662E-04 -.445E-04
0.354E+02 0.475E+02 0.141E+01 -.381E+02 -.488E+02 -.423E+00 0.263E+01 0.132E+01 -.983E+00 0.200E-03 -.428E-04 -.372E-04
0.467E+01 0.341E+01 0.549E+02 -.521E+01 -.164E+01 -.574E+02 0.546E+00 -.178E+01 0.247E+01 0.140E-03 -.166E-03 0.814E-04
0.309E+02 -.953E-01 -.323E+02 -.332E+02 0.213E+01 0.326E+02 0.233E+01 -.202E+01 -.219E+00 0.120E-03 -.907E-04 -.900E-05
0.159E+02 0.599E+02 -.261E+02 -.170E+02 -.628E+02 0.265E+02 0.110E+01 0.286E+01 -.407E+00 0.861E-04 -.242E-05 -.921E-04
-.310E+02 -.572E+02 -.568E+02 0.322E+02 0.640E+02 0.585E+02 -.131E+01 -.684E+01 -.169E+01 0.282E-04 -.183E-04 -.436E-04
-.778E+02 0.580E+02 -.458E+02 0.834E+02 -.621E+02 0.473E+02 -.565E+01 0.413E+01 -.150E+01 0.273E-04 -.334E-04 -.735E-04
-.719E+02 0.123E+02 0.653E+02 0.771E+02 -.107E+02 -.701E+02 -.517E+01 -.156E+01 0.477E+01 -.285E-03 -.664E-04 0.290E-03
-.365E+02 0.842E+02 -.328E+02 0.385E+02 -.897E+02 0.372E+02 -.196E+01 0.539E+01 -.434E+01 -.112E-03 0.333E-03 -.223E-03
-----------------------------------------------------------------------------------------------
0.355E+02 -.568E+02 -.319E+02 0.121E-12 0.355E-12 0.249E-12 -.355E+02 0.568E+02 0.319E+02 0.275E-02 -.560E-02 -.237E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62705 10.51631 5.03193 0.005497 -0.004328 -0.003329
8.18614 7.91274 4.29900 -0.001261 -0.004050 0.003244
4.27989 9.09175 3.55074 0.000076 0.000137 -0.003361
19.19201 12.80473 7.15691 0.263900 0.108336 0.020843
16.38721 11.68226 7.25306 -0.137513 -0.126561 0.148588
17.68108 15.54216 7.15615 0.004723 -0.011165 -0.000071
8.24564 9.77645 4.40491 -0.003566 0.007137 0.001988
5.22684 10.68582 3.81660 0.005317 -0.001756 0.005760
10.98884 10.76032 5.54402 -0.054380 0.058522 -0.032973
13.61755 9.44091 5.52505 0.143082 0.264910 -0.055865
11.41543 8.41981 7.41822 -0.022002 -0.118473 -0.022321
18.03400 11.53282 6.45276 0.242289 0.076707 0.055763
19.10986 14.53329 6.48549 0.017008 0.050821 -0.028198
18.90253 8.46809 6.38646 0.051426 -0.030228 -0.011658
16.96074 6.43787 5.33006 -0.073584 0.102555 0.007180
16.80084 7.36053 8.25091 0.090809 -0.013385 0.148302
8.62262 10.43833 2.93763 -0.002912 -0.013539 -0.010591
9.44382 10.18388 5.46835 -0.036839 0.008069 0.005240
5.96165 11.20427 2.40286 0.002707 0.009544 0.000973
4.16583 11.90731 4.22062 -0.001857 0.001606 0.006788
17.91202 11.69154 4.80476 -0.031597 0.047151 0.141013
18.58662 10.02674 6.80206 0.086421 -0.028709 -0.005970
18.97961 14.31677 4.82793 0.017238 -0.004109 0.003140
20.53669 15.36120 6.72026 0.018347 0.026804 -0.008044
12.01909 9.49820 6.17478 -0.175205 -0.083456 -0.006112
10.54486 9.17382 8.69466 -0.021271 0.000347 0.038383
14.17102 11.08490 5.53499 -0.175403 0.069616 -0.042629
17.54333 7.42845 6.65867 -0.016893 -0.039365 -0.063012
17.86154 7.73570 9.55605 0.019807 0.002906 -0.011503
18.00617 5.18681 4.76748 -0.007692 -0.016146 -0.007914
6.27879 9.94386 5.90888 -0.002463 0.001399 0.000331
6.86247 11.53295 5.39433 0.002202 0.000638 -0.003394
7.85707 10.84056 2.47612 -0.001303 0.000217 -0.003890
8.03138 7.45319 5.28656 -0.003906 -0.006718 0.004699
9.13758 7.53202 3.89769 0.000836 -0.004421 -0.000262
7.38285 7.57085 3.62868 -0.002396 0.002184 -0.001205
3.48451 9.21560 2.79976 -0.000876 0.002902 -0.000164
3.81379 8.73676 4.48356 -0.000749 0.005403 -0.002573
4.95206 8.29566 3.19638 -0.004513 -0.003852 0.000066
5.40604 11.66462 1.75429 -0.005969 0.003089 -0.001270
3.31429 11.66118 4.61191 -0.003751 -0.010428 0.004309
11.47932 11.16000 4.19795 -0.022150 -0.013092 -0.021895
10.95548 11.93646 6.46067 0.007583 0.001548 0.011373
14.38492 8.43923 6.33868 -0.023693 0.090806 -0.079011
13.72869 9.11150 4.09156 -0.095323 -0.296651 -0.299417
10.47662 7.43586 6.80745 -0.014990 -0.018751 0.019827
12.60421 7.73398 7.99893 -0.001850 0.007223 0.001842
9.59815 9.50384 8.52806 -0.045607 0.013991 -0.002320
11.02537 9.78176 9.35227 0.010502 0.031878 0.041275
14.97093 11.35523 4.96181 -0.107544 -0.115431 -0.327217
14.33075 11.52305 6.44119 -0.534716 0.018309 -0.107510
19.05425 12.82992 8.25157 0.019881 -0.012019 -0.020879
20.20792 12.42749 6.97165 0.233467 0.065156 0.017812
18.29188 12.53389 4.46971 -0.061593 -0.045490 0.018750
16.31478 11.45727 8.31804 0.334904 0.214927 0.355847
15.82408 10.87493 6.78603 0.015872 -0.189262 0.018148
15.87656 12.63079 7.02716 0.089847 0.012311 0.104104
17.65785 16.55096 6.71536 0.006184 -0.007428 -0.001033
17.74220 15.65275 8.25039 0.001774 0.001970 -0.003340
16.71850 15.05970 6.92864 0.001780 0.002836 -0.000064
19.21954 15.06559 4.25909 -0.004282 -0.008119 -0.001623
20.54712 16.06163 7.38974 0.001482 0.012730 0.002031
19.24954 8.37095 4.93458 -0.004957 -0.002926 0.009036
20.07934 8.06529 7.20806 0.009025 -0.005781 0.004646
15.70447 5.80423 5.82337 0.009846 -0.010591 0.001270
16.71158 7.30038 4.13847 0.007403 -0.018104 0.018158
15.69072 8.34915 8.35651 -0.003968 0.011107 0.026582
16.28688 5.97204 8.43200 -0.004757 -0.002563 -0.014934
18.05679 8.70813 9.78466 -0.015307 -0.045962 -0.015818
18.67221 7.15373 9.75735 -0.032522 0.022055 -0.009970
18.74538 5.41106 4.10684 0.024908 0.000548 -0.028452
18.29293 4.43423 5.38780 0.015016 -0.045536 0.012481
-----------------------------------------------------------------------------------
total drift: 0.060729 -0.033017 0.019596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9729542403 eV
energy without entropy= -383.0237162033 energy(sigma->0) = -382.98987489
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.504 0.013 2.191
5 0.677 1.531 0.018 2.226
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.682 0.996 0.242 1.920
11 0.680 0.985 0.238 1.903
12 0.667 0.977 0.347 1.992
13 0.672 0.960 0.318 1.951
14 0.674 0.967 0.276 1.916
15 0.679 0.981 0.237 1.896
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.945 0.010 4.199
22 1.234 2.981 0.005 4.219
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.204 0.006 3.184
26 0.963 2.239 0.014 3.216
27 0.975 2.223 0.015 3.213
28 0.975 2.197 0.006 3.177
29 0.961 2.238 0.014 3.214
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.150 0.001 0.000 0.151
45 0.154 0.001 0.000 0.154
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 0.166
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.85 3.05 92.04
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 728.793
User time (sec): 646.257
System time (sec): 82.537
Elapsed time (sec): 730.452
Maximum memory used (kb): 1305176.
Average memory used (kb): N/A
Minor page faults: 376515
Major page faults: 0
Voluntary context switches: 12912