iterations/neb0_image08_iter74_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:58:28
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 0.222 0.525 0.339- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.275 0.395 0.291- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.145 0.454 0.240- 37 1.10 38 1.10 39 1.10 8 1.88
4 0.644 0.652 0.475- 52 1.11 53 1.16 13 1.81 12 1.93
5 0.554 0.582 0.505- 56 0.88 55 0.93 57 0.97 12 1.87
6 0.589 0.776 0.473- 60 1.08 58 1.08 59 1.09 13 1.78
7 0.275 0.487 0.298- 17 1.65 18 1.67 2 1.85 1 1.87
8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.84 3 1.88
9 0.364 0.538 0.375- 43 1.39 42 1.45 18 1.67 25 1.78
10 0.451 0.475 0.353- 45 1.31 44 1.42 27 1.73 25 1.81
11 0.380 0.418 0.499- 46 1.50 47 1.50 26 1.72 25 1.78
12 0.607 0.578 0.439- 22 1.64 21 1.65 5 1.87 4 1.93
13 0.636 0.734 0.426- 24 1.58 23 1.65 6 1.78 4 1.81
14 0.630 0.420 0.423- 64 1.46 63 1.51 22 1.65 28 1.74
15 0.564 0.324 0.355- 65 1.50 66 1.53 28 1.67 30 1.73
16 0.559 0.370 0.549- 67 1.46 68 1.51 29 1.70 28 1.79
17 0.289 0.520 0.200- 33 0.98 7 1.65
18 0.312 0.509 0.376- 9 1.67 7 1.67
19 0.201 0.561 0.164- 40 0.96 8 1.68
20 0.140 0.595 0.285- 41 0.96 8 1.67
21 0.594 0.587 0.333- 54 0.96 12 1.65
22 0.624 0.500 0.445- 12 1.64 14 1.65
23 0.633 0.715 0.319- 61 0.98 13 1.65
24 0.681 0.772 0.441- 62 1.01 13 1.58
25 0.398 0.469 0.409- 11 1.78 9 1.78 10 1.81
26 0.353 0.461 0.583- 49 1.01 48 1.02 11 1.72
27 0.456 0.562 0.346- 51 0.46 50 1.14 10 1.73
28 0.582 0.372 0.439- 15 1.67 14 1.74 16 1.79
29 0.595 0.387 0.634- 69 0.99 70 1.01 16 1.70
30 0.597 0.261 0.314- 71 1.02 72 1.03 15 1.73
31 0.211 0.497 0.398- 1 1.10
32 0.231 0.576 0.362- 1 1.11
33 0.264 0.542 0.169- 17 0.98
34 0.270 0.372 0.356- 2 1.10
35 0.307 0.377 0.264- 2 1.10
36 0.249 0.377 0.246- 2 1.09
37 0.118 0.460 0.190- 3 1.10
38 0.129 0.437 0.303- 3 1.10
39 0.168 0.415 0.217- 3 1.10
40 0.182 0.583 0.121- 19 0.96
41 0.112 0.582 0.312- 20 0.96
42 0.369 0.554 0.281- 9 1.45
43 0.368 0.592 0.433- 9 1.39
44 0.479 0.436 0.407- 10 1.42
45 0.452 0.447 0.274- 10 1.31
46 0.350 0.366 0.462- 11 1.50
47 0.423 0.387 0.534- 11 1.50
48 0.321 0.474 0.572- 26 1.02
49 0.372 0.488 0.626- 26 1.01
50 0.491 0.574 0.323- 27 1.14
51 0.462 0.563 0.374- 27 0.46
52 0.640 0.645 0.548- 4 1.11
53 0.678 0.626 0.458- 4 1.16
54 0.605 0.626 0.302- 21 0.96
55 0.556 0.584 0.567- 5 0.93
56 0.546 0.541 0.490- 5 0.88
57 0.535 0.620 0.489- 5 0.97
58 0.588 0.825 0.443- 6 1.08
59 0.590 0.782 0.546- 6 1.09
60 0.558 0.751 0.457- 6 1.08
61 0.638 0.754 0.281- 23 0.98
62 0.683 0.807 0.489- 24 1.01
63 0.640 0.418 0.324- 14 1.51
64 0.668 0.399 0.476- 14 1.46
65 0.522 0.292 0.386- 15 1.50
66 0.554 0.366 0.272- 15 1.53
67 0.522 0.417 0.556- 16 1.46
68 0.541 0.299 0.557- 16 1.51
69 0.600 0.434 0.650- 29 0.99
70 0.621 0.358 0.647- 29 1.01
71 0.622 0.271 0.270- 30 1.02
72 0.607 0.222 0.354- 30 1.03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.221773120 0.525177680 0.338718300
0.274999380 0.394922560 0.290629630
0.144702980 0.454225510 0.240136340
0.644111070 0.651975450 0.475219150
0.554103390 0.582290200 0.504513420
0.588830170 0.775624740 0.473280920
0.274919300 0.487493560 0.297643410
0.175886940 0.534335330 0.258332950
0.364286100 0.538268420 0.374965890
0.451111380 0.475366600 0.352666290
0.380431320 0.417822550 0.499484420
0.607187180 0.577677350 0.438972350
0.635557740 0.733542990 0.425670230
0.629935640 0.419546120 0.422799390
0.564090480 0.324381060 0.354602270
0.558880990 0.369678400 0.548891060
0.289030540 0.520062290 0.200313580
0.312088650 0.509046930 0.375657810
0.200631360 0.560658700 0.163917470
0.140043690 0.594931700 0.285021450
0.593696090 0.587473240 0.333207130
0.624034490 0.499748760 0.444856820
0.632884310 0.715151390 0.318823520
0.680960760 0.771518400 0.441275450
0.398009560 0.469340860 0.409055390
0.353155810 0.460518300 0.583119180
0.456314090 0.561567370 0.345524860
0.581827510 0.372342270 0.438685760
0.594510430 0.386854640 0.634207200
0.597387330 0.260760660 0.314331230
0.210984060 0.496625030 0.397925650
0.230933480 0.575818500 0.362477450
0.264364260 0.541696660 0.168610830
0.270056350 0.372229750 0.356456610
0.306912030 0.376667160 0.264304140
0.248733310 0.377343040 0.246100720
0.118152370 0.459851940 0.189877900
0.129410950 0.436539310 0.302753460
0.167512710 0.414584140 0.216950520
0.182496980 0.583220220 0.120673400
0.112331680 0.582290220 0.312340480
0.368721390 0.554364960 0.280971130
0.367759360 0.592373610 0.432744060
0.479228240 0.435594720 0.407055070
0.451568860 0.447040720 0.274277760
0.349582320 0.366272750 0.461550330
0.422882150 0.387368260 0.533715070
0.320976970 0.473849490 0.571688240
0.371564940 0.487548820 0.626292350
0.491432210 0.574163770 0.322911850
0.461719910 0.562664390 0.374485290
0.639915740 0.645461860 0.548321200
0.677705050 0.625712120 0.458325040
0.604765950 0.625931330 0.301788480
0.555689480 0.584115010 0.566523620
0.546068340 0.541281700 0.489822170
0.535319820 0.620152240 0.488822550
0.588176410 0.824870010 0.443041680
0.589848690 0.781921910 0.545723110
0.557851670 0.750541010 0.457124940
0.638031770 0.754199760 0.281033710
0.683473920 0.807207540 0.488623780
0.639704440 0.417945570 0.324325170
0.668258490 0.398795550 0.475699490
0.521896910 0.291695580 0.385505490
0.554491070 0.366310020 0.271852980
0.522028250 0.416976190 0.556277810
0.541407780 0.299147640 0.557411910
0.599725650 0.434340910 0.650168470
0.621360900 0.357796220 0.646879650
0.622263630 0.270906910 0.269525200
0.606987590 0.221582390 0.354326480
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)
0.22177312 0.52517768 0.33871830
0.27499938 0.39492256 0.29062963
0.14470298 0.45422551 0.24013634
0.64411107 0.65197545 0.47521915
0.55410339 0.58229020 0.50451342
0.58883017 0.77562474 0.47328092
0.27491930 0.48749356 0.29764341
0.17588694 0.53433533 0.25833295
0.36428610 0.53826842 0.37496589
0.45111138 0.47536660 0.35266629
0.38043132 0.41782255 0.49948442
0.60718718 0.57767735 0.43897235
0.63555774 0.73354299 0.42567023
0.62993564 0.41954612 0.42279939
0.56409048 0.32438106 0.35460227
0.55888099 0.36967840 0.54889106
0.28903054 0.52006229 0.20031358
0.31208865 0.50904693 0.37565781
0.20063136 0.56065870 0.16391747
0.14004369 0.59493170 0.28502145
0.59369609 0.58747324 0.33320713
0.62403449 0.49974876 0.44485682
0.63288431 0.71515139 0.31882352
0.68096076 0.77151840 0.44127545
0.39800956 0.46934086 0.40905539
0.35315581 0.46051830 0.58311918
0.45631409 0.56156737 0.34552486
0.58182751 0.37234227 0.43868576
0.59451043 0.38685464 0.63420720
0.59738733 0.26076066 0.31433123
0.21098406 0.49662503 0.39792565
0.23093348 0.57581850 0.36247745
0.26436426 0.54169666 0.16861083
0.27005635 0.37222975 0.35645661
0.30691203 0.37666716 0.26430414
0.24873331 0.37734304 0.24610072
0.11815237 0.45985194 0.18987790
0.12941095 0.43653931 0.30275346
0.16751271 0.41458414 0.21695052
0.18249698 0.58322022 0.12067340
0.11233168 0.58229022 0.31234048
0.36872139 0.55436496 0.28097113
0.36775936 0.59237361 0.43274406
0.47922824 0.43559472 0.40705507
0.45156886 0.44704072 0.27427776
0.34958232 0.36627275 0.46155033
0.42288215 0.38736826 0.53371507
0.32097697 0.47384949 0.57168824
0.37156494 0.48754882 0.62629235
0.49143221 0.57416377 0.32291185
0.46171991 0.56266439 0.37448529
0.63991574 0.64546186 0.54832120
0.67770505 0.62571212 0.45832504
0.60476595 0.62593133 0.30178848
0.55568948 0.58411501 0.56652362
0.54606834 0.54128170 0.48982217
0.53531982 0.62015224 0.48882255
0.58817641 0.82487001 0.44304168
0.58984869 0.78192191 0.54572311
0.55785167 0.75054101 0.45712494
0.63803177 0.75419976 0.28103371
0.68347392 0.80720754 0.48862378
0.63970444 0.41794557 0.32432517
0.66825849 0.39879555 0.47569949
0.52189691 0.29169558 0.38550549
0.55449107 0.36631002 0.27185298
0.52202825 0.41697619 0.55627781
0.54140778 0.29914764 0.55741191
0.59972565 0.43434091 0.65016847
0.62136090 0.35779622 0.64687965
0.62226363 0.27090691 0.26952520
0.60698759 0.22158239 0.35432648
position of ions in cartesian coordinates (Angst):
6.65319360 10.50355360 5.08077450
8.24998140 7.89845120 4.35944445
4.34108940 9.08451020 3.60204510
19.32333210 13.03950900 7.12828725
16.62310170 11.64580400 7.56770130
17.66490510 15.51249480 7.09921380
8.24757900 9.74987120 4.46465115
5.27660820 10.68670660 3.87499425
10.92858300 10.76536840 5.62448835
13.53334140 9.50733200 5.28999435
11.41293960 8.35645100 7.49226630
18.21561540 11.55354700 6.58458525
19.06673220 14.67085980 6.38505345
18.89806920 8.39092240 6.34199085
16.92271440 6.48762120 5.31903405
16.76642970 7.39356800 8.23336590
8.67091620 10.40124580 3.00470370
9.36265950 10.18093860 5.63486715
6.01894080 11.21317400 2.45876205
4.20131070 11.89863400 4.27532175
17.81088270 11.74946480 4.99810695
18.72103470 9.99497520 6.67285230
18.98652930 14.30302780 4.78235280
20.42882280 15.43036800 6.61913175
11.94028680 9.38681720 6.13583085
10.59467430 9.21036600 8.74678770
13.68942270 11.23134740 5.18287290
17.45482530 7.44684540 6.58028640
17.83531290 7.73709280 9.51310800
17.92161990 5.21521320 4.71496845
6.32952180 9.93250060 5.96888475
6.92800440 11.51637000 5.43716175
7.93092780 10.83393320 2.52916245
8.10169050 7.44459500 5.34684915
9.20736090 7.53334320 3.96456210
7.46199930 7.54686080 3.69151080
3.54457110 9.19703880 2.84816850
3.88232850 8.73078620 4.54130190
5.02538130 8.29168280 3.25425780
5.47490940 11.66440440 1.81010100
3.36995040 11.64580440 4.68510720
11.06164170 11.08729920 4.21456695
11.03278080 11.84747220 6.49116090
14.37684720 8.71189440 6.10582605
13.54706580 8.94081440 4.11416640
10.48746960 7.32545500 6.92325495
12.68646450 7.74736520 8.00572605
9.62930910 9.47698980 8.57532360
11.14694820 9.75097640 9.39438525
14.74296630 11.48327540 4.84367775
13.85159730 11.25328780 5.61727935
19.19747220 12.90923720 8.22481800
20.33115150 12.51424240 6.87487560
18.14297850 12.51862660 4.52682720
16.67068440 11.68230020 8.49785430
16.38205020 10.82563400 7.34733255
16.05959460 12.40304480 7.33233825
17.64529230 16.49740020 6.64562520
17.69546070 15.63843820 8.18584665
16.73555010 15.01082020 6.85687410
19.14095310 15.08399520 4.21550565
20.50421760 16.14415080 7.32935670
19.19113320 8.35891140 4.86487755
20.04775470 7.97591100 7.13549235
15.65690730 5.83391160 5.78258235
16.63473210 7.32620040 4.07779470
15.66084750 8.33952380 8.34416715
16.24223340 5.98295280 8.36117865
17.99176950 8.68681820 9.75252705
18.64082700 7.15592440 9.70319475
18.66790890 5.41813820 4.04287800
18.20962770 4.43164780 5.31489720
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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 2392
Maximum index for augmentation-charges 1429 (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) : 0.1523581E+04 (-0.4450520E+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 = 15452.38158108
-Hartree energ DENC = -20870.31476487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57771664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04588464
eigenvalues EBANDS = -1130.95887030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1523.58149937 eV
energy without entropy = 1523.53561473 energy(sigma->0) = 1523.56620449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1253508E+04 (-0.1179933E+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 = 15452.38158108
-Hartree energ DENC = -20870.31476487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57771664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00678211
eigenvalues EBANDS = -2384.42743131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.07383583 eV
energy without entropy = 270.06705372 energy(sigma->0) = 270.07157513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6058118E+03 (-0.6012112E+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 = 15452.38158108
-Hartree energ DENC = -20870.31476487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57771664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01931109
eigenvalues EBANDS = -2990.25179023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.73799411 eV
energy without entropy = -335.75730520 energy(sigma->0) = -335.74443114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7014118E+02 (-0.6985861E+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 = 15452.38158108
-Hartree energ DENC = -20870.31476487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57771664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03215338
eigenvalues EBANDS = -3060.40581060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.87917220 eV
energy without entropy = -405.91132557 energy(sigma->0) = -405.88988999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1545675E+01 (-0.1543204E+01)
number of electron 184.0000013 magnetization
augmentation part 8.6058381 magnetization
Broyden mixing:
rms(total) = 0.47254E+01 rms(broyden)= 0.47221E+01
rms(prec ) = 0.48940E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -20870.31476487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57771664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03300923
eigenvalues EBANDS = -3061.95234101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.42484675 eV
energy without entropy = -407.45785598 energy(sigma->0) = -407.43584983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5543912E+02 (-0.1679313E+02)
number of electron 184.0000005 magnetization
augmentation part 6.6096526 magnetization
Broyden mixing:
rms(total) = 0.22989E+01 rms(broyden)= 0.22979E+01
rms(prec ) = 0.23377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21326.88309073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.46060327
PAW double counting = 10403.99231011 -10259.03701337
entropy T*S EENTRO = 0.02401663
eigenvalues EBANDS = -2571.16584201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.98572942 eV
energy without entropy = -352.00974605 energy(sigma->0) = -351.99373496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4111155E+01 (-0.1679130E+01)
number of electron 184.0000005 magnetization
augmentation part 6.2750461 magnetization
Broyden mixing:
rms(total) = 0.10964E+01 rms(broyden)= 0.10960E+01
rms(prec ) = 0.11219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
1.2288 1.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21480.53578902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.23777256
PAW double counting = 15907.16806028 -15763.20933652
entropy T*S EENTRO = 0.02553482
eigenvalues EBANDS = -2421.18410283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.87457402 eV
energy without entropy = -347.90010884 energy(sigma->0) = -347.88308563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467611E+01 (-0.2264687E+00)
number of electron 184.0000006 magnetization
augmentation part 6.3614177 magnetization
Broyden mixing:
rms(total) = 0.50663E+00 rms(broyden)= 0.50655E+00
rms(prec ) = 0.52686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
2.1880 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21549.92826100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94710629
PAW double counting = 17985.37804961 -17841.71422580
entropy T*S EENTRO = 0.02540131
eigenvalues EBANDS = -2353.73832006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.40696297 eV
energy without entropy = -346.43236428 energy(sigma->0) = -346.41543008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6693167E+00 (-0.1740205E+00)
number of electron 184.0000005 magnetization
augmentation part 6.3355025 magnetization
Broyden mixing:
rms(total) = 0.12123E+00 rms(broyden)= 0.12111E+00
rms(prec ) = 0.14055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
2.2796 1.0376 1.0376 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21640.84720168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.40690724
PAW double counting = 19841.81733776 -19698.54558570
entropy T*S EENTRO = 0.01160996
eigenvalues EBANDS = -2266.20400052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.73764627 eV
energy without entropy = -345.74925623 energy(sigma->0) = -345.74151626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7732503E-01 (-0.1495623E-01)
number of electron 184.0000005 magnetization
augmentation part 6.3270897 magnetization
Broyden mixing:
rms(total) = 0.90882E-01 rms(broyden)= 0.90860E-01
rms(prec ) = 0.10715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
2.1909 1.3874 1.0616 1.0616 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21663.86287972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.09672666
PAW double counting = 20004.19252304 -19860.89863347
entropy T*S EENTRO = 0.01165035
eigenvalues EBANDS = -2243.82299478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.66032124 eV
energy without entropy = -345.67197159 energy(sigma->0) = -345.66420469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4082294E-01 (-0.7995453E-02)
number of electron 184.0000006 magnetization
augmentation part 6.3259851 magnetization
Broyden mixing:
rms(total) = 0.50321E-01 rms(broyden)= 0.50304E-01
rms(prec ) = 0.67098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
2.1408 2.1408 1.0673 1.0673 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21682.55845703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.39083485
PAW double counting = 19996.94493947 -19853.57212348
entropy T*S EENTRO = 0.01258626
eigenvalues EBANDS = -2225.46056506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.61949831 eV
energy without entropy = -345.63208457 energy(sigma->0) = -345.62369373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2676037E-01 (-0.1296048E-02)
number of electron 184.0000005 magnetization
augmentation part 6.3237890 magnetization
Broyden mixing:
rms(total) = 0.30076E-01 rms(broyden)= 0.30071E-01
rms(prec ) = 0.45304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.5810 2.5810 1.1026 1.1026 0.9197 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21702.21621827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.73367606
PAW double counting = 19994.18615176 -19850.76365125
entropy T*S EENTRO = 0.01201082
eigenvalues EBANDS = -2206.16799374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.59273794 eV
energy without entropy = -345.60474876 energy(sigma->0) = -345.59674155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1370945E-01 (-0.2035097E-02)
number of electron 184.0000005 magnetization
augmentation part 6.3202936 magnetization
Broyden mixing:
rms(total) = 0.17561E-01 rms(broyden)= 0.17556E-01
rms(prec ) = 0.27820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.8197 2.5879 1.2576 1.2576 1.0374 1.0374 0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21725.67742357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.09197680
PAW double counting = 19990.04466176 -19846.58007520
entropy T*S EENTRO = 0.01166899
eigenvalues EBANDS = -2183.09312396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.57902849 eV
energy without entropy = -345.59069748 energy(sigma->0) = -345.58291815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9716673E-02 (-0.1295484E-02)
number of electron 184.0000005 magnetization
augmentation part 6.3190498 magnetization
Broyden mixing:
rms(total) = 0.12531E-01 rms(broyden)= 0.12522E-01
rms(prec ) = 0.18675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
3.3455 2.5464 1.8740 1.0592 1.0592 1.1322 1.1322 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21739.96963978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.21110172
PAW double counting = 19965.18611250 -19821.70879472
entropy T*S EENTRO = 0.01161255
eigenvalues EBANDS = -2168.94242412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.58874516 eV
energy without entropy = -345.60035771 energy(sigma->0) = -345.59261601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1120763E-01 (-0.4142923E-03)
number of electron 184.0000005 magnetization
augmentation part 6.3188955 magnetization
Broyden mixing:
rms(total) = 0.77402E-02 rms(broyden)= 0.77372E-02
rms(prec ) = 0.11067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6484
4.4994 2.4920 2.1726 1.2070 1.2070 1.0770 1.0770 0.9320 0.9320 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21751.54695532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.29066407
PAW double counting = 19949.07206426 -19805.58500488
entropy T*S EENTRO = 0.01160288
eigenvalues EBANDS = -2157.46561049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.59995279 eV
energy without entropy = -345.61155568 energy(sigma->0) = -345.60382042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6698248E-02 (-0.1835434E-03)
number of electron 184.0000005 magnetization
augmentation part 6.3185557 magnetization
Broyden mixing:
rms(total) = 0.53901E-02 rms(broyden)= 0.53884E-02
rms(prec ) = 0.73793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
5.2620 2.4388 2.3647 1.2790 1.2790 1.0339 1.0339 1.1652 0.9601 0.9601
0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21757.56243197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.33318572
PAW double counting = 19946.53959725 -19803.04838469
entropy T*S EENTRO = 0.01160144
eigenvalues EBANDS = -2151.50350548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.60665104 eV
energy without entropy = -345.61825248 energy(sigma->0) = -345.61051819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8823274E-02 (-0.8026392E-04)
number of electron 184.0000005 magnetization
augmentation part 6.3181804 magnetization
Broyden mixing:
rms(total) = 0.34248E-02 rms(broyden)= 0.34230E-02
rms(prec ) = 0.48180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7463
5.9737 2.6466 2.4128 1.4439 1.4439 1.2457 1.0145 1.0145 0.9330 0.9330
0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21760.33275451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.33753088
PAW double counting = 19951.51736538 -19808.02591226
entropy T*S EENTRO = 0.01160102
eigenvalues EBANDS = -2148.74659151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.61547432 eV
energy without entropy = -345.62707534 energy(sigma->0) = -345.61934132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7653618E-02 (-0.3334798E-04)
number of electron 184.0000005 magnetization
augmentation part 6.3180683 magnetization
Broyden mixing:
rms(total) = 0.21936E-02 rms(broyden)= 0.21932E-02
rms(prec ) = 0.30949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
6.7314 3.0109 2.4613 2.0538 1.1643 1.1643 1.0382 1.0382 1.1478 1.1478
0.9040 0.9147 0.9147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21762.02193959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.33323118
PAW double counting = 19956.48818100 -19812.99687502
entropy T*S EENTRO = 0.01160022
eigenvalues EBANDS = -2147.06061241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.62312794 eV
energy without entropy = -345.63472815 energy(sigma->0) = -345.62699467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6077159E-02 (-0.4042501E-04)
number of electron 184.0000005 magnetization
augmentation part 6.3181035 magnetization
Broyden mixing:
rms(total) = 0.11904E-02 rms(broyden)= 0.11899E-02
rms(prec ) = 0.17194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
7.4695 3.5564 2.3082 2.3082 1.0200 1.0200 1.2111 1.2111 1.1844 1.1844
0.9263 0.9263 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21762.91411183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.32467334
PAW double counting = 19960.42429578 -19816.93259764
entropy T*S EENTRO = 0.01160003
eigenvalues EBANDS = -2146.16635145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.62920509 eV
energy without entropy = -345.64080512 energy(sigma->0) = -345.63307177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2511032E-02 (-0.1106389E-04)
number of electron 184.0000005 magnetization
augmentation part 6.3181514 magnetization
Broyden mixing:
rms(total) = 0.10126E-02 rms(broyden)= 0.10123E-02
rms(prec ) = 0.12965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
7.6678 3.9719 2.3743 2.3743 1.2275 1.2275 1.3718 1.3718 1.0210 1.0210
1.0643 1.0643 0.9250 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.14690342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31813126
PAW double counting = 19961.14007613 -19817.64828809
entropy T*S EENTRO = 0.01160008
eigenvalues EBANDS = -2145.92961876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63171613 eV
energy without entropy = -345.64331620 energy(sigma->0) = -345.63558282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1529673E-02 (-0.8005481E-05)
number of electron 184.0000005 magnetization
augmentation part 6.3180714 magnetization
Broyden mixing:
rms(total) = 0.61751E-03 rms(broyden)= 0.61711E-03
rms(prec ) = 0.79080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
8.0134 4.6460 2.5486 2.5486 1.6447 1.1293 1.1293 1.2937 1.2937 1.0335
1.0335 0.9991 0.9991 0.9530 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.24606847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31560145
PAW double counting = 19961.06190542 -19817.57029521
entropy T*S EENTRO = 0.01160004
eigenvalues EBANDS = -2145.82927570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63324580 eV
energy without entropy = -345.64484584 energy(sigma->0) = -345.63711248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7239442E-03 (-0.2676675E-05)
number of electron 184.0000005 magnetization
augmentation part 6.3180246 magnetization
Broyden mixing:
rms(total) = 0.38640E-03 rms(broyden)= 0.38628E-03
rms(prec ) = 0.49270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
8.3615 5.1298 2.6370 2.6370 2.0157 1.1712 1.1712 1.2802 1.2802 1.0201
1.0201 1.1402 1.0083 1.0083 0.9125 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.26887052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31415060
PAW double counting = 19960.43704486 -19816.94551016
entropy T*S EENTRO = 0.01160000
eigenvalues EBANDS = -2145.80567119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63396974 eV
energy without entropy = -345.64556974 energy(sigma->0) = -345.63783641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2800945E-03 (-0.1049117E-05)
number of electron 184.0000005 magnetization
augmentation part 6.3180321 magnetization
Broyden mixing:
rms(total) = 0.22681E-03 rms(broyden)= 0.22661E-03
rms(prec ) = 0.30549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0009
8.3720 5.5447 2.7659 2.7659 1.9115 1.9115 1.1500 1.1500 1.2762 1.2762
1.0273 1.0273 1.0231 1.0231 1.0475 0.8982 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.30795150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31435479
PAW double counting = 19960.13503740 -19816.64348093
entropy T*S EENTRO = 0.01159998
eigenvalues EBANDS = -2145.76709625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63424984 eV
energy without entropy = -345.64584982 energy(sigma->0) = -345.63811650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1809833E-03 (-0.5993000E-06)
number of electron 184.0000005 magnetization
augmentation part 6.3180408 magnetization
Broyden mixing:
rms(total) = 0.14563E-03 rms(broyden)= 0.14556E-03
rms(prec ) = 0.19055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
8.6410 5.7797 3.4063 2.3624 2.3624 2.1421 1.1680 1.1680 1.2761 1.2761
1.0204 1.0204 1.0594 1.0594 0.9877 0.9877 0.9127 0.9127 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.31281352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31421622
PAW double counting = 19959.85943595 -19816.36792136
entropy T*S EENTRO = 0.01160001
eigenvalues EBANDS = -2145.76223479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63443082 eV
energy without entropy = -345.64603083 energy(sigma->0) = -345.63829749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7159890E-04 (-0.3455947E-06)
number of electron 184.0000005 magnetization
augmentation part 6.3180535 magnetization
Broyden mixing:
rms(total) = 0.11907E-03 rms(broyden)= 0.11900E-03
rms(prec ) = 0.14253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9915
8.5965 5.9724 3.4908 2.4671 2.4671 1.8705 1.1423 1.1423 1.1818 1.1818
1.2512 1.2512 1.0315 1.0315 1.0691 0.9756 0.9756 0.9268 0.9268 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.33271076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31447159
PAW double counting = 19959.87117541 -19816.37965684
entropy T*S EENTRO = 0.01160004
eigenvalues EBANDS = -2145.74266854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63450242 eV
energy without entropy = -345.64610246 energy(sigma->0) = -345.63836910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2630855E-04 (-0.1329206E-06)
number of electron 184.0000005 magnetization
augmentation part 6.3180458 magnetization
Broyden mixing:
rms(total) = 0.73211E-04 rms(broyden)= 0.73183E-04
rms(prec ) = 0.92204E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0388
8.7132 6.3361 4.0407 2.5025 2.5025 1.9299 1.6692 1.1716 1.1716 1.2885
1.2885 1.3284 1.0188 1.0188 1.1200 1.1200 0.9483 0.9483 0.9110 0.9110
0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.33646779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31457229
PAW double counting = 19959.95650665 -19816.46502856
entropy T*S EENTRO = 0.01160005
eigenvalues EBANDS = -2145.73899804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63452873 eV
energy without entropy = -345.64612878 energy(sigma->0) = -345.63839541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2507521E-04 (-0.1342852E-06)
number of electron 184.0000005 magnetization
augmentation part 6.3180353 magnetization
Broyden mixing:
rms(total) = 0.93897E-04 rms(broyden)= 0.93851E-04
rms(prec ) = 0.10133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0319
8.6967 6.6711 4.2803 2.5809 2.5809 2.0269 2.0269 1.0933 1.0933 1.1574
1.1574 1.2629 1.2629 1.0280 1.0280 1.0653 1.0128 1.0128 0.9074 0.9074
0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.34466105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31461096
PAW double counting = 19959.96416178 -19816.47266740
entropy T*S EENTRO = 0.01160004
eigenvalues EBANDS = -2145.73088482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63455380 eV
energy without entropy = -345.64615385 energy(sigma->0) = -345.63842049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6237538E-05 (-0.3789870E-07)
number of electron 184.0000005 magnetization
augmentation part 6.3180353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15452.38158108
-Hartree energ DENC = -21763.34640537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.31456998
PAW double counting = 19959.96585325 -19816.47435736
entropy T*S EENTRO = 0.01160004
eigenvalues EBANDS = -2145.72910726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.63456004 eV
energy without entropy = -345.64616008 energy(sigma->0) = -345.63842672
--------------------------------------------------------------------------------------------------------
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 -57.3561 2 -57.1915 3 -57.8031 4 -57.4898 5 -57.0001
6 -58.0797 7 -92.7409 8 -93.3194 9 -92.4860 10 -92.6030
11 -92.6158 12 -93.2302 13 -93.2779 14 -93.4167 15 -92.7505
16 -93.1559 17 -79.1534 18 -79.0101 19 -80.2388 20 -80.0751
21 -79.5289 22 -80.0281 23 -80.6425 24 -80.5004 25 -71.3829
26 -72.1657 27 -74.5021 28 -72.2782 29 -72.8122 30 -72.3130
31 -41.5318 32 -41.4012 33 -43.2208 34 -41.0429 35 -41.0002
36 -41.1555 37 -41.5840 38 -41.6287 39 -41.5471 40 -44.7059
41 -44.6368 42 -39.2864 43 -40.1638 44 -40.2260 45 -40.8226
46 -39.5386 47 -39.6456 48 -42.9006 49 -43.0303 50 -42.4389
51 -74.9550 52 -41.5875 53 -41.1822 54 -43.8350 55 -43.2490
56 -44.4617 57 -42.6538 58 -42.1985 59 -42.1297 60 -42.1065
61 -44.8876 62 -44.5523 63 -39.9375 64 -40.4203 65 -39.6545
66 -39.5304 67 -40.2372 68 -39.9093 69 -43.7718 70 -43.5637
71 -42.9435 72 -42.9394
E-fermi : -4.7374 XC(G=0): -1.0154 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3549 2.00000
2 -25.1850 2.00000
3 -24.8499 2.00000
4 -24.7110 2.00000
5 -24.3359 2.00000
6 -24.3190 2.00000
7 -23.7586 2.00000
8 -23.6792 2.00000
9 -22.9800 2.00000
10 -21.1061 2.00000
11 -20.5118 2.00000
12 -20.2684 2.00000
13 -19.9404 2.00000
14 -18.8701 2.00000
15 -17.9010 2.00000
16 -17.5567 2.00000
17 -17.0700 2.00000
18 -16.5211 2.00000
19 -16.4330 2.00000
20 -16.1271 2.00000
21 -14.0071 2.00000
22 -13.6033 2.00000
23 -13.3947 2.00000
24 -13.1176 2.00000
25 -12.8524 2.00000
26 -12.7204 2.00000
27 -12.6983 2.00000
28 -12.4378 2.00000
29 -12.3479 2.00000
30 -12.0974 2.00000
31 -11.9602 2.00000
32 -11.8957 2.00000
33 -11.6482 2.00000
34 -11.4334 2.00000
35 -11.3302 2.00000
36 -10.9221 2.00000
37 -10.8642 2.00000
38 -10.7162 2.00000
39 -10.4632 2.00000
40 -10.2708 2.00000
41 -10.2606 2.00000
42 -10.0861 2.00000
43 -9.9869 2.00000
44 -9.9103 2.00000
45 -9.7452 2.00000
46 -9.6889 2.00000
47 -9.6212 2.00000
48 -9.6020 2.00000
49 -9.4256 2.00000
50 -9.3869 2.00000
51 -9.2589 2.00000
52 -9.2035 2.00000
53 -9.1241 2.00000
54 -9.0294 2.00000
55 -8.9150 2.00000
56 -8.8883 2.00000
57 -8.8382 2.00000
58 -8.7042 2.00000
59 -8.6458 2.00000
60 -8.5457 2.00000
61 -8.4040 2.00000
62 -8.3965 2.00000
63 -8.3318 2.00000
64 -8.2123 2.00000
65 -8.0532 2.00000
66 -7.9356 2.00000
67 -7.9042 2.00000
68 -7.8691 2.00000
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72 -7.5322 2.00000
73 -7.3799 2.00000
74 -7.3352 2.00000
75 -7.1997 2.00000
76 -7.0257 2.00000
77 -6.9692 2.00000
78 -6.9341 2.00000
79 -6.8153 2.00000
80 -6.7917 2.00000
81 -6.6550 2.00000
82 -6.5894 2.00000
83 -6.4955 2.00000
84 -6.4409 2.00000
85 -6.2330 2.00000
86 -6.0652 2.00000
87 -5.9109 2.00000
88 -5.6984 2.00000
89 -5.6509 2.00000
90 -5.4840 2.00000
91 -5.4508 2.00001
92 -4.9058 1.99999
93 -0.9847 -0.00000
94 -0.6226 -0.00000
95 -0.6144 -0.00000
96 -0.3671 -0.00000
97 -0.2592 -0.00000
98 -0.1738 -0.00000
99 -0.1183 -0.00000
100 0.0986 -0.00000
101 0.1412 -0.00000
102 0.1692 -0.00000
103 0.2509 -0.00000
104 0.3305 -0.00000
105 0.3799 -0.00000
106 0.3986 -0.00000
107 0.4261 -0.00000
108 0.4709 -0.00000
109 0.5334 -0.00000
110 0.6052 0.00000
111 0.6285 0.00000
112 0.6569 0.00000
113 0.6979 0.00000
114 0.7148 0.00000
115 0.7674 0.00000
116 0.7762 0.00000
117 0.8157 0.00000
118 0.8671 0.00000
119 0.8813 0.00000
120 0.9050 0.00000
121 0.9075 0.00000
122 0.9391 0.00000
123 0.9647 0.00000
124 0.9864 0.00000
125 1.0079 0.00000
126 1.0549 0.00000
127 1.0814 0.00000
128 1.1083 0.00000
129 1.1581 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
10.167 13.519 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.519 17.976 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.304 0.002 -0.003 8.421 -0.003 0.005
0.003 0.004 0.002 -4.301 0.001 -0.003 8.417 -0.001
-0.001 -0.001 -0.003 0.001 -4.297 0.005 -0.001 8.409
-0.004 -0.005 8.421 -0.003 0.005 -18.611 0.005 -0.010
-0.010 -0.013 -0.003 8.417 -0.001 0.005 -18.603 0.002
0.003 0.004 0.005 -0.001 8.409 -0.010 0.002 -18.587
total augmentation occupancy for first ion, spin component: 1
7.357 -3.133 0.086 0.177 -0.022 0.013 0.028 -0.003
-3.133 1.362 -0.067 -0.145 0.026 -0.007 -0.016 0.002
0.086 -0.067 1.589 -0.003 -0.010 0.138 -0.004 0.005
0.177 -0.145 -0.003 1.596 0.011 -0.004 0.133 -0.000
-0.022 0.026 -0.010 0.011 1.630 0.005 -0.000 0.126
0.013 -0.007 0.138 -0.004 0.005 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.133 -0.000 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.000 0.126 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 4649.05379 4762.49839 6040.81705 645.64194 -482.83953 1200.75821
Hartree 6677.46382 6865.48797 8220.39464 585.24254 -426.44914 1111.66228
E(xc) -729.31781 -729.84164 -730.19271 0.16220 -0.68911 -0.28533
Local -13313.26123-13614.66513-16150.56139 -1227.77120 890.47536 -2274.15909
n-local -76.29248 -69.59098 -65.99578 -2.11637 5.77752 1.12493
augment 11.87565 10.74670 10.00345 -0.19082 1.24342 -0.63133
Kinetic 2779.44080 2771.90495 2765.15187 3.89574 24.35093 3.21532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.7252916 9.3030039 102.3798797 4.8640367 11.8694376 41.6849770
in kB 2.0873329 1.6561180 18.2256358 0.8658944 2.1129938 7.4207472
external PRESSURE = 7.3230289 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.258E+02 -.480E+02 -.180E+02 -.277E-12 0.355E-12 0.242E-12 -.258E+02 0.481E+02 0.180E+02 -.197E-04 -.868E-03 -.620E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.65319 10.50355 5.08077 -0.082635 0.106956 0.163349
8.24998 7.89845 4.35944 0.023127 -0.053789 0.085437
4.34109 9.08451 3.60205 0.019572 -0.040653 -0.032160
19.32333 13.03951 7.12829 0.908110 -4.104813 0.180492
16.62310 11.64580 7.56770 6.760168 6.781291 -3.290950
17.66491 15.51249 7.09921 -0.886451 0.742348 0.318456
8.24758 9.74987 4.46465 0.792093 0.347851 0.584438
5.27661 10.68671 3.87499 -0.241837 0.026761 -0.310407
10.92858 10.76537 5.62449 -0.611012 -2.840883 -1.054712
13.53334 9.50733 5.28999 -3.255702 0.833839 3.155766
11.41294 8.35645 7.49227 0.542747 0.475794 -1.056652
18.21562 11.55355 6.58459 -0.441649 1.570417 -0.038788
19.06673 14.67086 6.38505 -0.389925 -2.582361 0.326134
18.89807 8.39092 6.34199 -0.389268 0.764115 -1.005202
16.92271 6.48762 5.31903 -1.293031 -0.973404 -2.094073
16.76643 7.39357 8.23337 -0.261883 -1.138312 -0.893998
8.67092 10.40125 3.00470 -0.059491 0.006186 -0.043146
9.36266 10.18094 5.63487 -0.362505 0.030218 -0.021665
6.01894 11.21317 2.45876 0.225309 -0.292570 0.548008
4.20131 11.89863 4.27532 0.368639 0.118805 -0.207450
17.81088 11.74946 4.99811 -0.474587 -0.704627 -0.155618
18.72103 9.99498 6.67285 0.243228 0.190536 0.745855
18.98653 14.30303 4.78235 -0.191849 0.706724 -0.969627
20.42882 15.43037 6.61913 2.659654 3.505201 1.538838
11.94029 9.38682 6.13583 0.685915 0.796831 -0.426845
10.59467 9.21037 8.74679 0.158846 -0.848930 -0.595462
13.68942 11.23135 5.18287 -74.061013 -12.384507 -217.998877
17.45483 7.44685 6.58029 1.069838 1.360598 2.224141
17.83531 7.73709 9.51311 -0.061803 -0.783295 -0.231890
17.92162 5.21521 4.71497 0.594943 -0.346348 0.088385
6.32952 9.93250 5.96888 -0.065912 0.050662 -0.043736
6.92800 11.51637 5.43716 -0.026542 -0.128411 -0.032114
7.93093 10.83393 2.52916 0.010945 -0.012100 0.049081
8.10169 7.44460 5.34685 -0.032535 -0.070150 0.090351
9.20736 7.53334 3.96456 0.074093 0.033809 -0.023448
7.46200 7.54686 3.69151 -0.224679 -0.171254 -0.186508
3.54457 9.19704 2.84817 0.032494 -0.018412 0.049792
3.88233 8.73079 4.54130 -0.001167 0.013517 -0.065571
5.02538 8.29168 3.25426 -0.066917 0.058904 0.019145
5.47491 11.66440 1.81010 -0.332626 0.260465 -0.358667
3.36995 11.64580 4.68511 -0.368607 -0.115476 0.179014
11.06164 11.08730 4.21457 0.521820 0.323300 -0.532611
11.03278 11.84747 6.49116 0.099257 1.650331 1.316248
14.37685 8.71189 6.10583 1.390522 -0.421222 1.006343
13.54707 8.94081 4.11417 -0.001484 -1.962279 -4.481151
10.48747 7.32546 6.92325 0.006492 0.033768 0.240655
12.68646 7.74737 8.00573 -0.216964 -0.012922 0.107858
9.62931 9.47699 8.57532 0.104102 0.317153 0.354600
11.14695 9.75098 9.39439 -0.268972 0.407254 0.269784
14.74297 11.48328 4.84368 -2.849723 -0.465181 -0.945712
13.85160 11.25329 5.61728 78.108200 13.976315 220.144851
19.19747 12.90924 8.22482 0.254278 0.557629 -0.153627
20.33115 12.51424 6.87488 -0.850692 1.333504 0.352492
18.14298 12.51863 4.52683 0.285085 0.633932 -0.180109
16.67068 11.68230 8.49785 1.094403 0.227026 8.691044
16.38205 10.82563 7.34733 -4.993719 -11.915360 -3.361805
16.05959 12.40304 7.33234 -3.442412 4.039994 -2.087882
17.64529 16.49740 6.64563 -0.335508 0.686652 -0.110396
17.69546 15.63844 8.18585 0.168171 -0.026854 0.138767
16.73555 15.01082 6.85687 -0.507894 -0.181979 -0.142557
19.14095 15.08400 4.21551 -0.053159 -0.321753 -0.152942
20.50422 16.14415 7.32936 -0.081620 -1.258070 -1.343260
19.19113 8.35891 4.86488 0.072582 -0.302547 0.196093
20.04775 7.97591 7.13549 0.375522 -0.350934 0.352396
15.65691 5.83391 5.78258 0.075043 0.049457 0.044092
16.63473 7.32620 4.07779 0.158329 -0.212098 0.440490
15.66085 8.33952 8.34417 -0.315522 0.441773 0.066855
16.24223 5.98295 8.36118 0.143994 0.276214 0.086098
17.99177 8.68682 9.75253 0.282163 1.090050 0.417440
18.64083 7.15592 9.70319 0.202026 -0.088948 0.097103
18.66791 5.41814 4.04288 -0.237653 0.007860 0.157077
18.20963 4.43165 5.31490 -0.172762 0.296403 -0.197349
-----------------------------------------------------------------------------------
total drift: -0.001002 0.025436 -0.016158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -345.6345600413 eV
energy without entropy= -345.6461600802 energy(sigma->0) = -345.63842672
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.502 0.013 2.188
2 0.674 1.515 0.017 2.206
3 0.671 1.501 0.017 2.189
4 0.675 1.466 0.012 2.154
5 0.725 1.781 0.031 2.537
6 0.678 1.552 0.018 2.248
7 0.669 0.962 0.331 1.962
8 0.673 0.961 0.318 1.951
9 0.690 0.981 0.264 1.935
10 0.708 1.055 0.243 2.007
11 0.676 0.965 0.227 1.867
12 0.665 0.951 0.334 1.950
13 0.686 1.059 0.402 2.148
14 0.675 0.966 0.274 1.915
15 0.680 1.004 0.262 1.946
16 0.682 0.984 0.234 1.900
17 1.244 2.949 0.010 4.203
18 1.238 2.956 0.005 4.199
19 1.241 2.957 0.010 4.208
20 1.245 2.949 0.011 4.204
21 1.240 2.969 0.010 4.220
22 1.230 2.985 0.004 4.219
23 1.248 2.951 0.011 4.209
24 1.246 2.964 0.010 4.220
25 0.971 2.155 0.005 3.131
26 0.957 2.248 0.013 3.219
27 1.098 2.572 0.033 3.703
28 0.977 2.213 0.006 3.197
29 0.965 2.260 0.015 3.239
30 0.966 2.221 0.014 3.201
31 0.159 0.002 0.000 0.161
32 0.157 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.164 0.002 0.000 0.166
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.158 0.006 0.000 0.164
41 0.158 0.006 0.000 0.164
42 0.156 0.001 0.000 0.157
43 0.165 0.001 0.000 0.166
44 0.161 0.001 0.000 0.162
45 0.179 0.001 0.000 0.180
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.167
50 0.135 0.002 0.000 0.138
51 0.504 0.036 0.003 0.542
52 0.158 0.002 0.000 0.160
53 0.148 0.002 0.000 0.150
54 0.154 0.006 0.000 0.161
55 0.205 0.004 0.000 0.210
56 0.223 0.005 0.000 0.229
57 0.192 0.004 0.000 0.195
58 0.165 0.002 0.000 0.167
59 0.162 0.002 0.000 0.164
60 0.164 0.002 0.000 0.166
61 0.153 0.006 0.000 0.159
62 0.143 0.005 0.000 0.148
63 0.151 0.001 0.000 0.151
64 0.156 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.148 0.001 0.000 0.149
67 0.155 0.001 0.000 0.156
68 0.150 0.001 0.000 0.150
69 0.168 0.004 0.000 0.172
70 0.162 0.004 0.000 0.166
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.86 56.70 3.16 93.73
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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): 637.466
User time (sec): 569.247
System time (sec): 68.219
Elapsed time (sec): 637.604
Maximum memory used (kb): 1292420.
Average memory used (kb): N/A
Minor page faults: 355772
Major page faults: 0
Voluntary context switches: 12081