iterations/neb0_image07_iter65_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 11:37:03
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 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.86
2 0.275 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.145 0.454 0.240- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.645 0.475- 53 1.10 52 1.11 13 1.89 12 1.90
5 0.566 0.582 0.526- 55 1.08 57 1.09 56 1.14 12 1.88
6 0.589 0.775 0.473- 59 1.10 60 1.10 58 1.11 13 1.90
7 0.275 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.86
8 0.176 0.535 0.257- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.535 0.371- 42 1.48 43 1.50 18 1.63 25 1.74
10 0.443 0.468 0.340- 44 1.49 45 1.53 25 1.75 27 1.76
11 0.380 0.417 0.495- 46 1.47 47 1.49 26 1.73 25 1.75
12 0.613 0.578 0.443- 22 1.64 21 1.68 5 1.88 4 1.90
13 0.640 0.730 0.428- 24 1.66 23 1.67 4 1.89 6 1.90
14 0.631 0.422 0.424- 64 1.48 63 1.50 22 1.63 28 1.76
15 0.564 0.323 0.353- 66 1.50 65 1.50 30 1.73 28 1.76
16 0.559 0.368 0.548- 67 1.49 68 1.50 29 1.73 28 1.78
17 0.288 0.518 0.196- 33 0.98 7 1.65
18 0.310 0.514 0.372- 9 1.63 7 1.65
19 0.200 0.562 0.164- 40 0.97 8 1.68
20 0.140 0.594 0.287- 41 0.97 8 1.67
21 0.588 0.590 0.343- 54 0.98 12 1.68
22 0.631 0.501 0.451- 14 1.63 12 1.64
23 0.633 0.718 0.319- 61 0.97 13 1.67
24 0.684 0.781 0.438- 62 0.97 13 1.66
25 0.394 0.466 0.403- 9 1.74 11 1.75 10 1.75
26 0.353 0.458 0.582- 49 1.02 48 1.02 11 1.73
27 0.443 0.553 0.312- 51 1.01 50 1.07 10 1.76
28 0.584 0.374 0.440- 15 1.76 14 1.76 16 1.78
29 0.596 0.386 0.635- 70 1.00 69 1.00 16 1.73
30 0.597 0.260 0.313- 72 1.02 71 1.02 15 1.73
31 0.211 0.497 0.397- 1 1.10
32 0.231 0.576 0.361- 1 1.10
33 0.264 0.541 0.166- 17 0.98
34 0.269 0.372 0.356- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.118 0.461 0.190- 3 1.10
38 0.129 0.438 0.302- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.181 0.584 0.120- 19 0.97
41 0.112 0.580 0.313- 20 0.97
42 0.376 0.556 0.279- 9 1.48
43 0.369 0.593 0.433- 9 1.50
44 0.481 0.450 0.399- 10 1.49
45 0.446 0.422 0.259- 10 1.53
46 0.349 0.365 0.466- 11 1.47
47 0.421 0.387 0.535- 11 1.49
48 0.321 0.475 0.573- 26 1.02
49 0.369 0.488 0.626- 26 1.02
50 0.477 0.572 0.316- 27 1.07
51 0.423 0.588 0.336- 27 1.01
52 0.648 0.647 0.547- 4 1.11
53 0.691 0.639 0.471- 4 1.10
54 0.601 0.624 0.304- 21 0.98
55 0.575 0.599 0.593- 5 1.08
56 0.555 0.527 0.532- 5 1.14
57 0.538 0.609 0.498- 5 1.09
58 0.588 0.826 0.444- 6 1.11
59 0.590 0.783 0.546- 6 1.10
60 0.557 0.752 0.458- 6 1.10
61 0.638 0.754 0.277- 23 0.97
62 0.684 0.809 0.490- 24 0.97
63 0.640 0.417 0.326- 14 1.50
64 0.669 0.398 0.477- 14 1.48
65 0.522 0.290 0.385- 15 1.50
66 0.555 0.366 0.273- 15 1.50
67 0.522 0.417 0.560- 16 1.49
68 0.542 0.298 0.559- 16 1.50
69 0.600 0.434 0.651- 29 1.00
70 0.622 0.358 0.649- 29 1.00
71 0.622 0.271 0.269- 30 1.02
72 0.606 0.220 0.353- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221810460 0.525738840 0.337380250
0.274776910 0.394841960 0.290841210
0.144677580 0.454465750 0.239509900
0.654519800 0.645277300 0.474969270
0.566033160 0.581818900 0.526380080
0.589287780 0.775335310 0.473398970
0.274521970 0.487914700 0.295327880
0.175526160 0.534592220 0.257490920
0.362076020 0.535300260 0.370642190
0.442878800 0.467944220 0.340480310
0.380004330 0.417280220 0.495396200
0.612541380 0.578486000 0.442876910
0.640196880 0.730088530 0.427864450
0.631458310 0.422499830 0.423790060
0.563508350 0.323420650 0.353157540
0.559397110 0.367691370 0.548372500
0.288276920 0.517745740 0.196366180
0.309758940 0.513886520 0.372042880
0.200191520 0.562172770 0.164157080
0.139890750 0.594466800 0.286974720
0.588226430 0.589877240 0.343065520
0.631161620 0.501403480 0.451119110
0.632687350 0.717650080 0.318680620
0.683864640 0.780730050 0.438432890
0.393648840 0.466081760 0.402708240
0.353091850 0.457767910 0.581656170
0.443489170 0.553128700 0.312152910
0.583500310 0.373748790 0.440282100
0.595546060 0.386136970 0.634597370
0.597367010 0.259802630 0.313467440
0.211187950 0.497266500 0.396550430
0.231303170 0.575992680 0.361273780
0.264037270 0.541486640 0.166464400
0.269465240 0.371663100 0.356410650
0.306530550 0.375879550 0.264185980
0.248210660 0.377606500 0.245687250
0.118152980 0.460662450 0.189525510
0.129149230 0.437516170 0.302164380
0.166906340 0.414192950 0.216567630
0.181304320 0.583830400 0.120293190
0.111859500 0.580334130 0.312829260
0.375599650 0.555926450 0.279484430
0.368575360 0.593252600 0.432572270
0.480974720 0.449723510 0.399169190
0.446488920 0.421624340 0.259394320
0.348730650 0.364920600 0.465705500
0.420842390 0.387320220 0.534641290
0.321370450 0.474615160 0.572881930
0.368932910 0.487990660 0.626133520
0.476662870 0.572283340 0.316484740
0.422598660 0.588292180 0.335995240
0.647561100 0.647377270 0.547297180
0.690804460 0.639088860 0.471369140
0.601129840 0.623682980 0.303567470
0.574895560 0.598567130 0.592790400
0.554806640 0.527383130 0.531900340
0.537703610 0.608691310 0.497846010
0.587610640 0.825880690 0.443840090
0.590106180 0.782694600 0.546083550
0.556917930 0.752064510 0.457986440
0.638032970 0.753946470 0.277153860
0.684204300 0.809481430 0.490281650
0.639944940 0.416502610 0.325599660
0.669342860 0.397625530 0.477273350
0.521759300 0.290418690 0.385433230
0.554978330 0.365748890 0.272730040
0.522473400 0.416659700 0.560115820
0.541661970 0.297945170 0.558849530
0.599953530 0.434341550 0.651102450
0.622445730 0.358464500 0.648915640
0.622072000 0.270639670 0.268710720
0.606472370 0.220422530 0.352964550
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)
0.22181046 0.52573884 0.33738025
0.27477691 0.39484196 0.29084121
0.14467758 0.45446575 0.23950990
0.65451980 0.64527730 0.47496927
0.56603316 0.58181890 0.52638008
0.58928778 0.77533531 0.47339897
0.27452197 0.48791470 0.29532788
0.17552616 0.53459222 0.25749092
0.36207602 0.53530026 0.37064219
0.44287880 0.46794422 0.34048031
0.38000433 0.41728022 0.49539620
0.61254138 0.57848600 0.44287691
0.64019688 0.73008853 0.42786445
0.63145831 0.42249983 0.42379006
0.56350835 0.32342065 0.35315754
0.55939711 0.36769137 0.54837250
0.28827692 0.51774574 0.19636618
0.30975894 0.51388652 0.37204288
0.20019152 0.56217277 0.16415708
0.13989075 0.59446680 0.28697472
0.58822643 0.58987724 0.34306552
0.63116162 0.50140348 0.45111911
0.63268735 0.71765008 0.31868062
0.68386464 0.78073005 0.43843289
0.39364884 0.46608176 0.40270824
0.35309185 0.45776791 0.58165617
0.44348917 0.55312870 0.31215291
0.58350031 0.37374879 0.44028210
0.59554606 0.38613697 0.63459737
0.59736701 0.25980263 0.31346744
0.21118795 0.49726650 0.39655043
0.23130317 0.57599268 0.36127378
0.26403727 0.54148664 0.16646440
0.26946524 0.37166310 0.35641065
0.30653055 0.37587955 0.26418598
0.24821066 0.37760650 0.24568725
0.11815298 0.46066245 0.18952551
0.12914923 0.43751617 0.30216438
0.16690634 0.41419295 0.21656763
0.18130432 0.58383040 0.12029319
0.11185950 0.58033413 0.31282926
0.37559965 0.55592645 0.27948443
0.36857536 0.59325260 0.43257227
0.48097472 0.44972351 0.39916919
0.44648892 0.42162434 0.25939432
0.34873065 0.36492060 0.46570550
0.42084239 0.38732022 0.53464129
0.32137045 0.47461516 0.57288193
0.36893291 0.48799066 0.62613352
0.47666287 0.57228334 0.31648474
0.42259866 0.58829218 0.33599524
0.64756110 0.64737727 0.54729718
0.69080446 0.63908886 0.47136914
0.60112984 0.62368298 0.30356747
0.57489556 0.59856713 0.59279040
0.55480664 0.52738313 0.53190034
0.53770361 0.60869131 0.49784601
0.58761064 0.82588069 0.44384009
0.59010618 0.78269460 0.54608355
0.55691793 0.75206451 0.45798644
0.63803297 0.75394647 0.27715386
0.68420430 0.80948143 0.49028165
0.63994494 0.41650261 0.32559966
0.66934286 0.39762553 0.47727335
0.52175930 0.29041869 0.38543323
0.55497833 0.36574889 0.27273004
0.52247340 0.41665970 0.56011582
0.54166197 0.29794517 0.55884953
0.59995353 0.43434155 0.65110245
0.62244573 0.35846450 0.64891564
0.62207200 0.27063967 0.26871072
0.60647237 0.22042253 0.35296455
position of ions in cartesian coordinates (Angst):
6.65431380 10.51477680 5.06070375
8.24330730 7.89683920 4.36261815
4.34032740 9.08931500 3.59264850
19.63559400 12.90554600 7.12453905
16.98099480 11.63637800 7.89570120
17.67863340 15.50670620 7.10098455
8.23565910 9.75829400 4.42991820
5.26578480 10.69184440 3.86236380
10.86228060 10.70600520 5.55963285
13.28636400 9.35888440 5.10720465
11.40012990 8.34560440 7.43094300
18.37624140 11.56972000 6.64315365
19.20590640 14.60177060 6.41796675
18.94374930 8.44999660 6.35685090
16.90525050 6.46841300 5.29736310
16.78191330 7.35382740 8.22558750
8.64830760 10.35491480 2.94549270
9.29276820 10.27773040 5.58064320
6.00574560 11.24345540 2.46235620
4.19672250 11.88933600 4.30462080
17.64679290 11.79754480 5.14598280
18.93484860 10.02806960 6.76678665
18.98062050 14.35300160 4.78020930
20.51593920 15.61460100 6.57649335
11.80946520 9.32163520 6.04062360
10.59275550 9.15535820 8.72484255
13.30467510 11.06257400 4.68229365
17.50500930 7.47497580 6.60423150
17.86638180 7.72273940 9.51896055
17.92101030 5.19605260 4.70201160
6.33563850 9.94533000 5.94825645
6.93909510 11.51985360 5.41910670
7.92111810 10.82973280 2.49696600
8.08395720 7.43326200 5.34615975
9.19591650 7.51759100 3.96278970
7.44631980 7.55213000 3.68530875
3.54458940 9.21324900 2.84288265
3.87447690 8.75032340 4.53246570
5.00719020 8.28385900 3.24851445
5.43912960 11.67660800 1.80439785
3.35578500 11.60668260 4.69243890
11.26798950 11.11852900 4.19226645
11.05726080 11.86505200 6.48858405
14.42924160 8.99447020 5.98753785
13.39466760 8.43248680 3.89091480
10.46191950 7.29841200 6.98558250
12.62527170 7.74640440 8.01961935
9.64111350 9.49230320 8.59322895
11.06798730 9.75981320 9.39200280
14.29988610 11.44566680 4.74727110
12.67795980 11.76584360 5.03992860
19.42683300 12.94754540 8.20945770
20.72413380 12.78177720 7.07053710
18.03389520 12.47365960 4.55351205
17.24686680 11.97134260 8.89185600
16.64419920 10.54766260 7.97850510
16.13110830 12.17382620 7.46769015
17.62831920 16.51761380 6.65760135
17.70318540 15.65389200 8.19125325
16.70753790 15.04129020 6.86979660
19.14098910 15.07892940 4.15730790
20.52612900 16.18962860 7.35422475
19.19834820 8.33005220 4.88399490
20.08028580 7.95251060 7.15910025
15.65277900 5.80837380 5.78149845
16.64934990 7.31497780 4.09095060
15.67420200 8.33319400 8.40173730
16.24985910 5.95890340 8.38274295
17.99860590 8.68683100 9.76653675
18.67337190 7.16929000 9.73373460
18.66216000 5.41279340 4.03066080
18.19417110 4.40845060 5.29446825
--------------------------------------------------------------------------------------------------------
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 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. 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 2404
Maximum index for augmentation-charges 1424 (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) : 0.1447665E+04 (-0.4422254E+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 = 14974.86678996
-Hartree energ DENC = -20492.09612891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20674928
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00283719
eigenvalues EBANDS = -1105.16530711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.66489259 eV
energy without entropy = 1447.66205540 energy(sigma->0) = 1447.66394686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217414E+04 (-0.1141185E+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 = 14974.86678996
-Hartree energ DENC = -20492.09612891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20674928
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02713742
eigenvalues EBANDS = -2322.60323776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.25126217 eV
energy without entropy = 230.22412475 energy(sigma->0) = 230.24221636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5930730E+03 (-0.5897026E+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 = 14974.86678996
-Hartree energ DENC = -20492.09612891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20674928
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01626232
eigenvalues EBANDS = -2915.66535386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.82172902 eV
energy without entropy = -362.83799134 energy(sigma->0) = -362.82714979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6879401E+02 (-0.6851855E+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 = 14974.86678996
-Hartree energ DENC = -20492.09612891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20674928
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01187330
eigenvalues EBANDS = -2984.45497100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.61573518 eV
energy without entropy = -431.62760849 energy(sigma->0) = -431.61969295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1543558E+01 (-0.1541069E+01)
number of electron 183.9999984 magnetization
augmentation part 8.2840462 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -20492.09612891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20674928
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01187697
eigenvalues EBANDS = -2985.99853291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15929343 eV
energy without entropy = -433.17117040 energy(sigma->0) = -433.16325242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583644E+02 (-0.1493832E+02)
number of electron 183.9999982 magnetization
augmentation part 6.3783842 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -20920.33143441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.43909984
PAW double counting = 10111.22216298 -9965.70872206
entropy T*S EENTRO = 0.04002427
eigenvalues EBANDS = -2532.09247777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.32285158 eV
energy without entropy = -387.36287585 energy(sigma->0) = -387.33619300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3428165E+01 (-0.1266090E+01)
number of electron 183.9999981 magnetization
augmentation part 6.0921389 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.2860 1.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21060.80402240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51525278
PAW double counting = 14984.77369733 -14839.96128293
entropy T*S EENTRO = 0.03619526
eigenvalues EBANDS = -2395.56302180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89468620 eV
energy without entropy = -383.93088145 energy(sigma->0) = -383.90675128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1428093E+01 (-0.2485260E+00)
number of electron 183.9999981 magnetization
augmentation part 6.1839533 magnetization
Broyden mixing:
rms(total) = 0.42907E+00 rms(broyden)= 0.42901E+00
rms(prec ) = 0.44769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2621 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21135.63320539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47710011
PAW double counting = 17189.62262142 -17045.02205455
entropy T*S EENTRO = 0.02175166
eigenvalues EBANDS = -2323.04130219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46659337 eV
energy without entropy = -382.48834503 energy(sigma->0) = -382.47384393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5674196E+00 (-0.6310370E-01)
number of electron 183.9999982 magnetization
augmentation part 6.1569310 magnetization
Broyden mixing:
rms(total) = 0.93774E-01 rms(broyden)= 0.93719E-01
rms(prec ) = 0.11426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.2906 1.0188 1.0188 1.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21218.72591756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58973778
PAW double counting = 18856.32073345 -18712.02016212
entropy T*S EENTRO = 0.02443339
eigenvalues EBANDS = -2243.19649432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89917382 eV
energy without entropy = -381.92360721 energy(sigma->0) = -381.90731828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6113779E-01 (-0.1284406E-01)
number of electron 183.9999982 magnetization
augmentation part 6.1438536 magnetization
Broyden mixing:
rms(total) = 0.69754E-01 rms(broyden)= 0.69731E-01
rms(prec ) = 0.86200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.1697 1.5726 1.0858 1.0858 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21242.07692977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20544344
PAW double counting = 18938.31764346 -18793.97876954
entropy T*S EENTRO = 0.03468422
eigenvalues EBANDS = -2220.44860341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83803603 eV
energy without entropy = -381.87272025 energy(sigma->0) = -381.84959744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3067314E-01 (-0.1685040E-02)
number of electron 183.9999982 magnetization
augmentation part 6.1450994 magnetization
Broyden mixing:
rms(total) = 0.43262E-01 rms(broyden)= 0.43246E-01
rms(prec ) = 0.59621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.3183 2.3183 1.0066 1.0066 1.0465 1.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21259.07579260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44973078
PAW double counting = 18903.58261245 -18759.16899534
entropy T*S EENTRO = 0.04016714
eigenvalues EBANDS = -2203.74358088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80736289 eV
energy without entropy = -381.84753002 energy(sigma->0) = -381.82075193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2704926E-01 (-0.2521493E-02)
number of electron 183.9999982 magnetization
augmentation part 6.1398350 magnetization
Broyden mixing:
rms(total) = 0.44664E-01 rms(broyden)= 0.44575E-01
rms(prec ) = 0.54776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.3426 2.3426 1.1506 1.1506 1.1045 0.8394 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21283.21565597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89676496
PAW double counting = 18900.78345610 -18756.32181590
entropy T*S EENTRO = 0.03949660
eigenvalues EBANDS = -2180.07105499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78031363 eV
energy without entropy = -381.81981023 energy(sigma->0) = -381.79347916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7866126E-03 (-0.2300353E-02)
number of electron 183.9999982 magnetization
augmentation part 6.1402868 magnetization
Broyden mixing:
rms(total) = 0.33299E-01 rms(broyden)= 0.33057E-01
rms(prec ) = 0.42552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
2.6159 2.6159 1.1444 1.1444 0.9019 0.8883 0.8883 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21290.75652415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00968867
PAW double counting = 18902.27014049 -18757.79963188
entropy T*S EENTRO = 0.04292030
eigenvalues EBANDS = -2172.65461601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77952702 eV
energy without entropy = -381.82244731 energy(sigma->0) = -381.79383378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8418354E-03 (-0.1554948E-02)
number of electron 183.9999982 magnetization
augmentation part 6.1396105 magnetization
Broyden mixing:
rms(total) = 0.19558E-01 rms(broyden)= 0.19406E-01
rms(prec ) = 0.27394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
3.0870 2.5192 1.2021 1.2021 1.0296 1.0296 0.7699 0.6983 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21300.13794716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11749765
PAW double counting = 18882.51679684 -18738.02658023
entropy T*S EENTRO = 0.04078375
eigenvalues EBANDS = -2163.39773159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77868518 eV
energy without entropy = -381.81946893 energy(sigma->0) = -381.79227976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5553984E-02 (-0.3803410E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1388743 magnetization
Broyden mixing:
rms(total) = 0.15340E-01 rms(broyden)= 0.15329E-01
rms(prec ) = 0.21202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
3.6194 2.5239 1.6715 1.4471 1.0437 1.0437 0.9486 0.9486 0.5157 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21308.94370079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20062763
PAW double counting = 18868.80971937 -18724.30966655
entropy T*S EENTRO = 0.04028489
eigenvalues EBANDS = -2154.68999929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78423917 eV
energy without entropy = -381.82452406 energy(sigma->0) = -381.79766746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1408368E-01 (-0.5371760E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1382481 magnetization
Broyden mixing:
rms(total) = 0.10744E-01 rms(broyden)= 0.10678E-01
rms(prec ) = 0.13592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
4.3291 2.5328 2.0609 1.4634 1.0675 1.0675 0.9445 0.9018 0.9018 0.4897
0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21321.07462858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28997137
PAW double counting = 18860.97335703 -18716.46805867
entropy T*S EENTRO = 0.04135052
eigenvalues EBANDS = -2142.66881007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79832285 eV
energy without entropy = -381.83967337 energy(sigma->0) = -381.81210636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7475903E-02 (-0.2969525E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1379834 magnetization
Broyden mixing:
rms(total) = 0.57972E-02 rms(broyden)= 0.57906E-02
rms(prec ) = 0.76487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
5.0301 2.4658 2.4658 1.2492 1.1438 1.1438 0.9736 0.9131 0.9131 0.7175
0.4952 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21326.38669552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32241473
PAW double counting = 18856.58872849 -18712.08194683
entropy T*S EENTRO = 0.04087636
eigenvalues EBANDS = -2137.39767155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80579875 eV
energy without entropy = -381.84667511 energy(sigma->0) = -381.81942421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6408618E-02 (-0.5377854E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1378905 magnetization
Broyden mixing:
rms(total) = 0.49482E-02 rms(broyden)= 0.49465E-02
rms(prec ) = 0.61791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
5.7939 2.6826 2.5216 1.3259 1.3259 1.0228 1.0228 0.9467 0.9467 0.8831
0.8831 0.4923 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21328.89744891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33015199
PAW double counting = 18859.24205034 -18714.73541916
entropy T*S EENTRO = 0.04096269
eigenvalues EBANDS = -2134.90099988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81220737 eV
energy without entropy = -381.85317006 energy(sigma->0) = -381.82586160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6327569E-02 (-0.2914076E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1377364 magnetization
Broyden mixing:
rms(total) = 0.26442E-02 rms(broyden)= 0.26401E-02
rms(prec ) = 0.35910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
6.6229 2.9455 2.1578 2.1578 1.2747 1.2134 1.0471 1.0471 0.9245 0.9245
0.8526 0.8526 0.4915 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21330.75436052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33203433
PAW double counting = 18863.61108753 -18719.10410783
entropy T*S EENTRO = 0.04083989
eigenvalues EBANDS = -2133.05252390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81853494 eV
energy without entropy = -381.85937483 energy(sigma->0) = -381.83214824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6763710E-02 (-0.4157687E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1378770 magnetization
Broyden mixing:
rms(total) = 0.16405E-02 rms(broyden)= 0.16385E-02
rms(prec ) = 0.21848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
7.0856 3.4468 2.2867 2.2867 1.2894 1.2894 1.1560 1.1560 0.9267 0.9267
0.9209 0.9209 0.8230 0.4915 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21331.66473644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31875431
PAW double counting = 18865.63709183 -18721.12826801
entropy T*S EENTRO = 0.04084341
eigenvalues EBANDS = -2132.13747930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82529865 eV
energy without entropy = -381.86614206 energy(sigma->0) = -381.83891312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3421330E-02 (-0.1887309E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1376899 magnetization
Broyden mixing:
rms(total) = 0.10179E-02 rms(broyden)= 0.10177E-02
rms(prec ) = 0.13321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7398
7.4856 3.9101 2.4215 2.4215 1.4978 1.4978 1.1391 1.1391 1.0094 1.0094
0.8708 0.8708 0.8730 0.8730 0.4915 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.04886499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31426158
PAW double counting = 18868.64591459 -18724.13764894
entropy T*S EENTRO = 0.04088097
eigenvalues EBANDS = -2131.75175874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82871998 eV
energy without entropy = -381.86960095 energy(sigma->0) = -381.84234697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1552541E-02 (-0.7197754E-05)
number of electron 183.9999982 magnetization
augmentation part 6.1376175 magnetization
Broyden mixing:
rms(total) = 0.85762E-03 rms(broyden)= 0.85716E-03
rms(prec ) = 0.10290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
7.6325 4.3853 2.4755 2.4755 1.5874 1.5874 1.1953 1.1263 1.1263 1.0397
1.0397 0.8733 0.8733 0.8834 0.8834 0.4916 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.17332872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31028559
PAW double counting = 18867.93973086 -18723.43148649
entropy T*S EENTRO = 0.04085326
eigenvalues EBANDS = -2131.62482258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83027252 eV
energy without entropy = -381.87112578 energy(sigma->0) = -381.84389027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7014341E-03 (-0.2208304E-05)
number of electron 183.9999982 magnetization
augmentation part 6.1376240 magnetization
Broyden mixing:
rms(total) = 0.40731E-03 rms(broyden)= 0.40660E-03
rms(prec ) = 0.55550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
8.1034 4.6437 2.6322 2.6322 1.6881 1.6881 1.2369 1.2369 1.0160 1.0160
0.8825 0.8825 1.0445 1.0445 1.0028 0.8702 0.4916 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.27184075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31007819
PAW double counting = 18867.69421395 -18723.18607129
entropy T*S EENTRO = 0.04086456
eigenvalues EBANDS = -2131.52671419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83097396 eV
energy without entropy = -381.87183852 energy(sigma->0) = -381.84459548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4819493E-03 (-0.1928852E-05)
number of electron 183.9999982 magnetization
augmentation part 6.1376856 magnetization
Broyden mixing:
rms(total) = 0.49615E-03 rms(broyden)= 0.49591E-03
rms(prec ) = 0.56117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7994
8.1224 5.0975 2.6813 2.6813 1.9797 1.2276 1.2276 1.1427 1.1427 1.2820
1.2068 1.0362 1.0362 0.8738 0.8738 0.8795 0.8795 0.4916 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.33004669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30928824
PAW double counting = 18866.50345179 -18721.99524049
entropy T*S EENTRO = 0.04086363
eigenvalues EBANDS = -2131.46826795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83145591 eV
energy without entropy = -381.87231954 energy(sigma->0) = -381.84507712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1276764E-03 (-0.4224708E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1376665 magnetization
Broyden mixing:
rms(total) = 0.25008E-03 rms(broyden)= 0.24934E-03
rms(prec ) = 0.30784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
8.4337 5.2642 2.8759 2.6071 1.9857 1.5347 1.5347 1.5618 1.0715 1.0715
1.1326 1.1326 0.8740 0.8740 0.9992 0.9992 0.9068 0.8898 0.4916 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.34370641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30958047
PAW double counting = 18866.90843657 -18722.40032891
entropy T*S EENTRO = 0.04085295
eigenvalues EBANDS = -2131.45491381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83158358 eV
energy without entropy = -381.87243653 energy(sigma->0) = -381.84520123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1273183E-03 (-0.7482957E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1376125 magnetization
Broyden mixing:
rms(total) = 0.32237E-03 rms(broyden)= 0.32218E-03
rms(prec ) = 0.35078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
8.5920 5.6034 3.0823 2.4269 2.0216 2.0216 1.2315 1.2315 1.2570 1.2570
1.1638 1.1638 0.9940 0.9940 0.8732 0.8732 0.9190 0.8490 0.8490 0.4916
0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.36733433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30983552
PAW double counting = 18867.10102964 -18722.59296795
entropy T*S EENTRO = 0.04085757
eigenvalues EBANDS = -2131.43162690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83171090 eV
energy without entropy = -381.87256847 energy(sigma->0) = -381.84533009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3599474E-04 (-0.1790728E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1376177 magnetization
Broyden mixing:
rms(total) = 0.18025E-03 rms(broyden)= 0.18022E-03
rms(prec ) = 0.20726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
8.6833 5.7662 3.2830 2.4175 2.4175 1.4445 1.4445 1.7843 1.3909 1.3909
0.3257 1.1566 1.1566 0.4916 1.0363 1.0363 0.8736 0.8736 0.9222 0.9222
0.8596 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.37095735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30956366
PAW double counting = 18866.89677834 -18722.38865742
entropy T*S EENTRO = 0.04085239
eigenvalues EBANDS = -2131.42782208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83174690 eV
energy without entropy = -381.87259929 energy(sigma->0) = -381.84536436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4789389E-04 (-0.4623232E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1376929 magnetization
Broyden mixing:
rms(total) = 0.28326E-03 rms(broyden)= 0.28302E-03
rms(prec ) = 0.29758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
8.6978 6.1330 3.6455 2.6057 2.3371 1.8453 1.8453 1.1943 1.1943 0.3257
1.2664 1.2664 0.4916 1.0895 1.0895 0.9788 0.9788 0.8802 0.8802 0.9984
0.8910 0.8910 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.37428432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30928872
PAW double counting = 18866.71022997 -18722.20200641
entropy T*S EENTRO = 0.04084890
eigenvalues EBANDS = -2131.42436720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83179479 eV
energy without entropy = -381.87264369 energy(sigma->0) = -381.84541109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1820205E-04 (-0.1403454E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1376623 magnetization
Broyden mixing:
rms(total) = 0.75986E-04 rms(broyden)= 0.75898E-04
rms(prec ) = 0.87766E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
8.7199 6.2245 3.8280 2.5766 2.3617 2.1033 1.1984 1.1984 1.4694 1.4694
0.3257 0.4916 1.0919 1.0919 1.1377 1.1377 1.0370 1.0370 0.8798 0.8798
0.8893 0.8893 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.38018675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30964859
PAW double counting = 18866.96646105 -18722.45835916
entropy T*S EENTRO = 0.04085431
eigenvalues EBANDS = -2131.41872660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83181299 eV
energy without entropy = -381.87266730 energy(sigma->0) = -381.84543110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9320196E-05 (-0.1576338E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1376623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14974.86678996
-Hartree energ DENC = -21332.38553897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30976518
PAW double counting = 18866.98895567 -18722.48087380
entropy T*S EENTRO = 0.04085555
eigenvalues EBANDS = -2131.41348151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83182231 eV
energy without entropy = -381.87267786 energy(sigma->0) = -381.84544083
--------------------------------------------------------------------------------------------------------
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 -57.4350 2 -57.4181 3 -57.9260 4 -57.8440 5 -57.4590
6 -57.9537 7 -92.9820 8 -93.4010 9 -92.9729 10 -93.0482
11 -92.6921 12 -93.3558 13 -93.6621 14 -93.1491 15 -92.7739
16 -92.9367 17 -79.4184 18 -79.6766 19 -80.3913 20 -80.1796
21 -79.6862 22 -79.9319 23 -80.4030 24 -80.2953 25 -71.7618
26 -72.1949 27 -72.3466 28 -71.9848 29 -72.4027 30 -72.1143
31 -41.6594 32 -41.5297 33 -43.4998 34 -41.2077 35 -41.1740
36 -41.2745 37 -41.7314 38 -41.7702 39 -41.7018 40 -44.7144
41 -44.6428 42 -39.8138 43 -39.9362 44 -39.8847 45 -39.7995
46 -39.5959 47 -39.8119 48 -42.8629 49 -42.8864 50 -42.4277
51 -43.4597 52 -41.8845 53 -41.8250 54 -43.7573 55 -41.5223
56 -40.9540 57 -41.3020 58 -41.6867 59 -41.7186 60 -41.6278
61 -44.7612 62 -44.7699 63 -39.8139 64 -39.8387 65 -39.8065
66 -39.6951 67 -39.8448 68 -39.8835 69 -43.2462 70 -43.2714
71 -42.7868 72 -42.8155
E-fermi : -5.0580 XC(G=0): -1.0275 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0041 2.00000
2 -24.9590 2.00000
3 -24.5032 2.00000
4 -24.4161 2.00000
5 -24.2489 2.00000
6 -24.1474 2.00000
7 -23.7698 2.00000
8 -23.6284 2.00000
9 -20.7213 2.00000
10 -20.6391 2.00000
11 -20.2929 2.00000
12 -20.2261 2.00000
13 -19.5032 2.00000
14 -19.3459 2.00000
15 -17.2534 2.00000
16 -17.2105 2.00000
17 -16.7693 2.00000
18 -16.6830 2.00000
19 -16.2912 2.00000
20 -16.2724 2.00000
21 -13.7454 2.00000
22 -13.5742 2.00000
23 -13.4828 2.00000
24 -13.2568 2.00000
25 -12.8825 2.00000
26 -12.7728 2.00000
27 -12.5231 2.00000
28 -12.5197 2.00000
29 -12.3593 2.00000
30 -12.3456 2.00000
31 -11.8408 2.00000
32 -11.6483 2.00000
33 -11.6427 2.00000
34 -11.4427 2.00000
35 -11.2189 2.00000
36 -11.2067 2.00000
37 -10.5735 2.00000
38 -10.2923 2.00000
39 -10.2592 2.00000
40 -10.1364 2.00000
41 -10.0109 2.00000
42 -9.9127 2.00000
43 -9.7550 2.00000
44 -9.7243 2.00000
45 -9.6188 2.00000
46 -9.5539 2.00000
47 -9.5087 2.00000
48 -9.4379 2.00000
49 -9.3876 2.00000
50 -9.2390 2.00000
51 -9.1802 2.00000
52 -9.1402 2.00000
53 -9.1022 2.00000
54 -9.0358 2.00000
55 -8.9789 2.00000
56 -8.9262 2.00000
57 -8.8359 2.00000
58 -8.7976 2.00000
59 -8.6233 2.00000
60 -8.6052 2.00000
61 -8.5310 2.00000
62 -8.3128 2.00000
63 -8.1974 2.00000
64 -8.1724 2.00000
65 -8.1460 2.00000
66 -8.1177 2.00000
67 -7.9820 2.00000
68 -7.8686 2.00000
69 -7.8547 2.00000
70 -7.7562 2.00000
71 -7.6322 2.00000
72 -7.5421 2.00000
73 -7.4648 2.00000
74 -7.3579 2.00000
75 -7.2308 2.00000
76 -7.2268 2.00000
77 -7.0740 2.00000
78 -7.0077 2.00000
79 -6.9405 2.00000
80 -6.7928 2.00000
81 -6.7418 2.00000
82 -6.7196 2.00000
83 -6.5691 2.00000
84 -6.5605 2.00000
85 -6.1411 2.00000
86 -6.0025 2.00000
87 -5.9456 2.00000
88 -5.5790 2.00143
89 -5.5318 2.00407
90 -5.2804 2.06634
91 -5.2499 2.04076
92 -5.1893 1.88739
93 -0.8350 -0.00000
94 -0.7386 -0.00000
95 -0.4378 -0.00000
96 -0.2765 -0.00000
97 -0.2594 -0.00000
98 -0.1421 -0.00000
99 -0.1085 -0.00000
100 -0.0160 -0.00000
101 0.1188 -0.00000
102 0.1734 -0.00000
103 0.2514 -0.00000
104 0.2707 0.00000
105 0.3537 0.00000
106 0.4059 0.00000
107 0.4628 0.00000
108 0.5112 0.00000
109 0.5434 0.00000
110 0.5575 0.00000
111 0.5740 0.00000
112 0.6811 0.00000
113 0.6935 0.00000
114 0.7110 0.00000
115 0.7451 0.00000
116 0.7905 0.00000
117 0.7957 0.00000
118 0.8305 0.00000
119 0.8351 0.00000
120 0.8565 0.00000
121 0.8905 0.00000
122 0.9043 0.00000
123 0.9624 0.00000
124 0.9944 0.00000
125 1.0161 0.00000
126 1.0736 0.00000
127 1.0840 0.00000
128 1.0957 0.00000
129 1.1364 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
10.172 13.526 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.526 17.985 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.308 0.002 -0.003 8.428 -0.003 0.005
0.003 0.004 0.002 -4.306 0.001 -0.003 8.425 -0.001
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.416
-0.003 -0.005 8.428 -0.003 0.005 -18.625 0.005 -0.010
-0.010 -0.013 -0.003 8.425 -0.001 0.005 -18.618 0.003
0.002 0.003 0.005 -0.001 8.416 -0.010 0.003 -18.601
total augmentation occupancy for first ion, spin component: 1
7.396 -3.156 0.084 0.183 -0.010 0.012 0.029 -0.001
-3.156 1.374 -0.064 -0.147 0.019 -0.007 -0.016 0.001
0.084 -0.064 1.594 -0.004 -0.009 0.138 -0.003 0.006
0.183 -0.147 -0.004 1.598 0.012 -0.003 0.134 -0.001
-0.010 0.019 -0.009 0.012 1.639 0.006 -0.001 0.127
0.012 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.029 -0.016 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.001 0.001 0.006 -0.001 0.127 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 4586.60117 4489.73988 5898.51328 526.71495 -551.76959 1172.01304
Hartree 6553.36098 6610.65069 8168.37271 493.29848 -463.02494 1127.78497
E(xc) -723.46575 -724.17753 -724.12041 0.10244 -0.38790 -0.14676
Local -13115.61182-13090.97707-16048.34142 -1024.39588 990.30251 -2298.28655
n-local -65.33357 -61.35148 -64.99744 -1.53371 1.11993 0.66461
augment 10.68430 10.47421 9.86367 -0.08438 1.49766 -0.34380
Kinetic 2737.66497 2739.91583 2734.30377 5.86199 22.11209 -2.05516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3369896 -12.9627229 -13.6431015 -0.0361151 -0.1502403 -0.3696607
in kB -0.5940499 -2.3076201 -2.4287409 -0.0064292 -0.0267457 -0.0658069
external PRESSURE = -1.7768036 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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0.162E+02 0.583E+02 -.246E+02 -.172E+02 -.610E+02 0.249E+02 0.113E+01 0.281E+01 -.344E+00 -.150E-04 -.900E-05 0.661E-05
-.256E+02 -.568E+02 -.578E+02 0.266E+02 0.646E+02 0.599E+02 -.912E+00 -.721E+01 -.191E+01 0.167E-04 0.477E-04 0.141E-04
-.786E+02 0.577E+02 -.464E+02 0.852E+02 -.623E+02 0.482E+02 -.604E+01 0.422E+01 -.170E+01 0.390E-04 -.309E-05 0.243E-05
-.702E+02 0.122E+02 0.653E+02 0.751E+02 -.108E+02 -.698E+02 -.503E+01 -.146E+01 0.471E+01 0.135E-03 0.815E-04 -.102E-03
-.342E+02 0.848E+02 -.303E+02 0.359E+02 -.901E+02 0.342E+02 -.181E+01 0.548E+01 -.403E+01 0.379E-04 -.915E-04 0.124E-03
-----------------------------------------------------------------------------------------------
0.299E+02 -.461E+02 -.263E+02 -.284E-12 -.711E-13 0.796E-12 -.299E+02 0.461E+02 0.263E+02 0.124E-02 0.638E-03 0.529E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.65431 10.51478 5.06070 -0.254466 0.008506 -0.050218
8.24331 7.89684 4.36262 -0.069463 -0.072086 -0.064407
4.34033 9.08931 3.59265 -0.061683 -0.003234 -0.034753
19.63559 12.90555 7.12454 -0.716701 0.202364 0.141142
16.98099 11.63638 7.89570 -0.336284 -1.615478 -0.645044
17.67863 15.50671 7.10098 0.079045 -0.011917 0.012951
8.23566 9.75829 4.42992 -0.120977 -0.060594 0.088217
5.26578 10.69184 3.86236 -0.039704 0.012536 -0.001064
10.86228 10.70601 5.55963 -0.388806 -0.459666 0.289801
13.28636 9.35888 5.10720 -0.429120 0.228701 0.375014
11.40013 8.34560 7.43094 -0.132521 0.131098 0.019623
18.37624 11.56972 6.64315 -0.526495 0.135394 -0.114781
19.20591 14.60177 6.41797 -0.341269 0.097937 -0.002408
18.94375 8.45000 6.35685 -0.080094 -0.614295 -0.437211
16.90525 6.46841 5.29736 0.086577 -0.153743 -0.401542
16.78191 7.35383 8.22559 0.158731 -0.121982 -0.214194
8.64831 10.35491 2.94549 0.055909 -0.021038 0.048740
9.29277 10.27773 5.58064 -0.159752 -0.011997 0.202235
6.00575 11.24346 2.46236 -0.070652 -0.003287 -0.001498
4.19672 11.88934 4.30462 -0.083858 0.047322 -0.060397
17.64679 11.79754 5.14598 0.467616 -0.012939 0.324311
18.93485 10.02807 6.76679 0.063678 0.421280 -0.042554
18.98062 14.35300 4.78021 0.164672 -0.143846 -0.039894
20.51594 15.61460 6.57649 0.078041 0.021244 -0.100277
11.80947 9.32164 6.04062 0.254891 -0.053108 -0.251154
10.59276 9.15536 8.72484 -0.110472 0.193940 0.007402
13.30468 11.06257 4.68229 3.890468 0.168500 -0.463126
17.50501 7.47498 6.60423 0.035813 0.318979 0.669184
17.86638 7.72274 9.51896 -0.680745 -0.186107 -0.425200
17.92101 5.19605 4.70201 0.158618 0.006727 0.046085
6.33564 9.94533 5.94826 -0.073160 -0.012258 0.019275
6.93910 11.51985 5.41911 -0.031707 -0.022458 -0.034081
7.92112 10.82973 2.49697 -0.082195 0.053207 -0.049662
8.08396 7.43326 5.34616 -0.007928 0.020477 0.038218
9.19592 7.51759 3.96279 0.013707 0.048754 0.003143
7.44632 7.55213 3.68531 0.003381 -0.061185 -0.003871
3.54459 9.21325 2.84288 -0.032138 -0.046366 -0.013919
3.87448 8.75032 4.53247 -0.011172 -0.007766 -0.029902
5.00719 8.28386 3.24851 -0.002112 0.039050 -0.005100
5.43913 11.67661 1.80440 0.006997 0.008496 -0.012993
3.35579 11.60668 4.69244 -0.065684 0.019535 0.017724
11.26799 11.11853 4.19227 -0.772825 -0.103873 -0.104787
11.05726 11.86505 6.48858 -0.063985 -0.007346 0.030215
14.42924 8.99447 5.98754 0.201679 -0.002701 0.000426
13.39467 8.43249 3.89091 -0.243633 0.470073 0.376574
10.46192 7.29841 6.98558 -0.193993 -0.276412 -0.019099
12.62527 7.74640 8.01962 0.180569 0.002406 -0.103474
9.64111 9.49230 8.59323 -0.041727 -0.078246 -0.052291
11.06799 9.75981 9.39200 0.148839 -0.078172 -0.086181
14.29989 11.44567 4.74727 -1.328612 -0.382862 -0.238508
12.67796 11.76584 5.03993 0.158626 0.298067 0.151452
19.42683 12.94755 8.20946 0.064512 0.166229 0.076282
20.72413 12.78178 7.07054 0.016667 -0.294286 -0.451375
18.03390 12.47366 4.55351 0.028802 -0.023568 0.215320
17.24687 11.97134 8.89186 0.004652 0.281604 0.349001
16.64420 10.54766 7.97851 0.165826 1.089007 0.057477
16.13111 12.17383 7.46769 -0.170604 0.298672 0.233290
17.62832 16.51761 6.65760 0.141710 -0.070757 -0.042515
17.70319 15.65389 8.19125 0.090963 -0.069902 0.067362
16.70754 15.04129 6.86980 0.158814 -0.218194 -0.045695
19.14099 15.07893 4.15731 -0.000212 0.048458 0.098613
20.52613 16.18963 7.35422 0.036334 0.123115 0.062073
19.19835 8.33005 4.88399 0.091642 -0.011650 0.066138
20.08029 7.95251 7.15910 0.160697 -0.276925 0.057179
15.65278 5.80837 5.78150 0.067331 0.130102 0.086047
16.64935 7.31498 4.09095 -0.001748 -0.005112 0.106279
15.67420 8.33319 8.40174 -0.033934 0.048771 -0.064148
16.24986 5.95890 8.38274 0.123997 0.132101 -0.026165
17.99861 8.68683 9.76654 0.112428 0.522069 0.221753
18.67337 7.16929 9.73373 0.533687 -0.351289 0.107875
18.66216 5.41279 4.03066 -0.174751 -0.031094 0.183084
18.19417 4.40845 5.29447 -0.070740 0.183020 -0.116017
-----------------------------------------------------------------------------------
total drift: -0.007991 -0.031488 0.030264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.8318223113 eV
energy without entropy= -381.8726778579 energy(sigma->0) = -381.84544083
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.507 0.013 2.193
2 0.672 1.507 0.017 2.196
3 0.672 1.505 0.017 2.193
4 0.671 1.479 0.013 2.164
5 0.672 1.499 0.017 2.188
6 0.671 1.493 0.017 2.181
7 0.672 0.975 0.341 1.988
8 0.674 0.967 0.322 1.964
9 0.684 0.985 0.287 1.956
10 0.679 0.959 0.227 1.866
11 0.678 0.986 0.240 1.904
12 0.663 0.942 0.322 1.928
13 0.670 0.944 0.312 1.926
14 0.673 0.964 0.278 1.915
15 0.677 0.974 0.234 1.885
16 0.679 0.970 0.229 1.877
17 1.244 2.951 0.010 4.205
18 1.241 2.978 0.006 4.225
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.244 2.938 0.010 4.192
22 1.235 2.983 0.005 4.223
23 1.240 2.954 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.970 2.206 0.006 3.182
26 0.963 2.233 0.014 3.210
27 0.974 2.202 0.014 3.190
28 0.974 2.180 0.006 3.159
29 0.962 2.252 0.014 3.228
30 0.963 2.226 0.014 3.203
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
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 0.162
42 0.153 0.001 0.000 0.154
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.146 0.001 0.000 0.147
46 0.155 0.001 0.000 0.155
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.150 0.003 0.000 0.153
51 0.163 0.004 0.000 0.168
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.165 0.002 0.000 0.167
56 0.154 0.002 0.000 0.156
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.162 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 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.154 0.001 0.000 0.155
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.164 0.004 0.000 0.169
70 0.165 0.004 0.000 0.169
71 0.159 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.71 3.03 91.86
total amount of memory used by VASP MPI-rank0 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. 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): 674.491
User time (sec): 602.052
System time (sec): 72.439
Elapsed time (sec): 674.621
Maximum memory used (kb): 1294248.
Average memory used (kb): N/A
Minor page faults: 371433
Major page faults: 0
Voluntary context switches: 12293