iterations/neb0_image09_iter50_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 08:35:01
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 0.226 0.525 0.344- 31 1.10 32 1.11 8 1.84 7 1.86
2 0.279 0.394 0.296- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.643 0.469- 52 1.09 53 1.13 12 1.85 13 1.93
5 0.561 0.581 0.522- 57 1.06 56 1.13 55 1.16 12 1.99
6 0.585 0.776 0.467- 59 1.11 60 1.11 58 1.12 13 1.94
7 0.278 0.487 0.302- 17 1.66 18 1.66 1 1.86 2 1.87
8 0.180 0.533 0.264- 20 1.66 19 1.68 1 1.84 3 1.87
9 0.367 0.533 0.379- 43 1.53 42 1.58 18 1.64 25 1.71
10 0.444 0.461 0.340- 45 1.45 44 1.58 25 1.72 27 1.92
11 0.384 0.419 0.502- 47 1.53 46 1.55 25 1.72 26 1.74
12 0.611 0.581 0.434- 21 1.58 22 1.63 4 1.85 5 1.99
13 0.637 0.729 0.422- 23 1.67 24 1.71 4 1.93 6 1.94
14 0.626 0.425 0.418- 64 1.51 63 1.53 22 1.60 28 1.78
15 0.560 0.323 0.347- 66 1.50 65 1.51 30 1.73 28 1.75
16 0.556 0.368 0.544- 68 1.50 67 1.50 29 1.71 28 1.79
17 0.293 0.519 0.204- 33 0.98 7 1.66
18 0.314 0.513 0.379- 9 1.64 7 1.66
19 0.204 0.561 0.170- 40 0.97 8 1.68
20 0.144 0.594 0.292- 41 0.97 8 1.66
21 0.587 0.591 0.342- 54 1.00 12 1.58
22 0.626 0.503 0.444- 14 1.60 12 1.63
23 0.628 0.719 0.312- 61 0.98 13 1.67
24 0.681 0.781 0.432- 62 0.99 13 1.71
25 0.398 0.465 0.409- 9 1.71 10 1.72 11 1.72
26 0.357 0.456 0.591- 48 1.01 49 1.02 11 1.74
27 0.444 0.554 0.312- 50 1.06 10 1.92
28 0.579 0.373 0.435- 15 1.75 14 1.78 16 1.79
29 0.592 0.387 0.629- 69 0.99 70 1.01 16 1.71
30 0.594 0.260 0.308- 71 1.02 72 1.02 15 1.73
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.368- 1 1.11
33 0.268 0.541 0.174- 17 0.98
34 0.273 0.371 0.362- 2 1.10
35 0.310 0.375 0.270- 2 1.10
36 0.252 0.377 0.252- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.436 0.308- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.97
41 0.116 0.581 0.318- 20 0.97
42 0.381 0.555 0.282- 9 1.58
43 0.372 0.594 0.439- 9 1.53
44 0.483 0.445 0.408- 10 1.58
45 0.453 0.420 0.261- 10 1.45
46 0.352 0.363 0.470- 11 1.55
47 0.425 0.385 0.542- 11 1.53
48 0.326 0.475 0.581- 26 1.01
49 0.372 0.488 0.633- 26 1.02
50 0.477 0.570 0.307- 27 1.06
51 0.413 0.599 0.366-
52 0.641 0.646 0.538- 4 1.09
53 0.691 0.640 0.466- 4 1.13
54 0.597 0.624 0.296- 21 1.00
55 0.571 0.602 0.592- 5 1.16
56 0.558 0.526 0.513- 5 1.13
57 0.536 0.609 0.489- 5 1.06
58 0.583 0.828 0.438- 6 1.12
59 0.586 0.783 0.540- 6 1.11
60 0.552 0.753 0.452- 6 1.11
61 0.634 0.755 0.270- 23 0.98
62 0.680 0.810 0.486- 24 0.99
63 0.636 0.417 0.318- 14 1.53
64 0.665 0.400 0.472- 14 1.51
65 0.518 0.290 0.379- 15 1.51
66 0.551 0.366 0.267- 15 1.50
67 0.520 0.418 0.558- 16 1.50
68 0.537 0.299 0.553- 16 1.50
69 0.596 0.435 0.644- 29 0.99
70 0.619 0.359 0.644- 29 1.01
71 0.619 0.271 0.264- 30 1.02
72 0.604 0.222 0.348- 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)
0.225623250 0.524879780 0.343982040
0.278689330 0.394118170 0.296492580
0.148590440 0.453531990 0.245861690
0.653049450 0.643224180 0.469235650
0.561097880 0.581330660 0.522264790
0.584735500 0.776300400 0.467134740
0.278434380 0.487466610 0.301773460
0.179589440 0.533470070 0.263561660
0.367457750 0.533249030 0.379155210
0.444078860 0.460610780 0.340119640
0.384071970 0.418920220 0.501542600
0.610933600 0.580983340 0.434269870
0.636576840 0.729117420 0.421556140
0.626477140 0.425497170 0.417579820
0.559917230 0.323405300 0.347028950
0.555918230 0.367853630 0.544135460
0.292666130 0.519023110 0.203726230
0.314357060 0.512816150 0.378592650
0.204487030 0.560523340 0.170339370
0.144337580 0.593920850 0.291729440
0.586887410 0.591096230 0.341812430
0.625540940 0.502965360 0.444482750
0.628260910 0.718557420 0.312259640
0.681456840 0.781313990 0.432363110
0.398256390 0.465007720 0.408795560
0.356527970 0.455991170 0.590971830
0.443612430 0.554238860 0.311775450
0.579436100 0.373093120 0.434500860
0.592315880 0.386671880 0.628561190
0.594164700 0.260332880 0.307769410
0.215102020 0.496190540 0.403077920
0.234911950 0.575316720 0.368193620
0.267663330 0.541093590 0.173530590
0.273447000 0.371299370 0.362259190
0.310469820 0.375363550 0.269791800
0.252020160 0.377433860 0.251591010
0.122039180 0.459859080 0.195959700
0.132983030 0.436264060 0.308196890
0.170740770 0.413317860 0.222538570
0.185606140 0.582662730 0.126566730
0.116079880 0.580658920 0.318058900
0.381125800 0.555132080 0.281518850
0.372095340 0.594414030 0.439397740
0.483037250 0.445134620 0.408364330
0.452979360 0.420440340 0.261242680
0.351917410 0.363237470 0.470233400
0.424990020 0.385414390 0.542243370
0.325558120 0.474784600 0.580594050
0.372277230 0.488018650 0.633198930
0.477165290 0.570046680 0.307165780
0.412629020 0.598762800 0.366072790
0.641206580 0.646358960 0.538135520
0.690502600 0.640117210 0.466201980
0.597395490 0.623696820 0.296283610
0.570869420 0.601904980 0.592051610
0.558258710 0.525702900 0.512652180
0.535959340 0.608602990 0.488763900
0.583230040 0.827526010 0.437550020
0.586051230 0.783331410 0.540299870
0.551975590 0.753195770 0.451693610
0.634315090 0.754846330 0.270292710
0.680220350 0.810143510 0.485717290
0.636033470 0.417256830 0.317874350
0.665458690 0.400176950 0.471575960
0.517617390 0.290416340 0.379194780
0.551176720 0.366308830 0.267106690
0.519637750 0.418480180 0.558469630
0.537445610 0.298602060 0.552993760
0.596325580 0.434533040 0.644239130
0.619159230 0.358762760 0.644053490
0.618802570 0.271276240 0.263552270
0.603649680 0.221706190 0.347934640
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)
0.22562325 0.52487978 0.34398204
0.27868933 0.39411817 0.29649258
0.14859044 0.45353199 0.24586169
0.65304945 0.64322418 0.46923565
0.56109788 0.58133066 0.52226479
0.58473550 0.77630040 0.46713474
0.27843438 0.48746661 0.30177346
0.17958944 0.53347007 0.26356166
0.36745775 0.53324903 0.37915521
0.44407886 0.46061078 0.34011964
0.38407197 0.41892022 0.50154260
0.61093360 0.58098334 0.43426987
0.63657684 0.72911742 0.42155614
0.62647714 0.42549717 0.41757982
0.55991723 0.32340530 0.34702895
0.55591823 0.36785363 0.54413546
0.29266613 0.51902311 0.20372623
0.31435706 0.51281615 0.37859265
0.20448703 0.56052334 0.17033937
0.14433758 0.59392085 0.29172944
0.58688741 0.59109623 0.34181243
0.62554094 0.50296536 0.44448275
0.62826091 0.71855742 0.31225964
0.68145684 0.78131399 0.43236311
0.39825639 0.46500772 0.40879556
0.35652797 0.45599117 0.59097183
0.44361243 0.55423886 0.31177545
0.57943610 0.37309312 0.43450086
0.59231588 0.38667188 0.62856119
0.59416470 0.26033288 0.30776941
0.21510202 0.49619054 0.40307792
0.23491195 0.57531672 0.36819362
0.26766333 0.54109359 0.17353059
0.27344700 0.37129937 0.36225919
0.31046982 0.37536355 0.26979180
0.25202016 0.37743386 0.25159101
0.12203918 0.45985908 0.19595970
0.13298303 0.43626406 0.30819689
0.17074077 0.41331786 0.22253857
0.18560614 0.58266273 0.12656673
0.11607988 0.58065892 0.31805890
0.38112580 0.55513208 0.28151885
0.37209534 0.59441403 0.43939774
0.48303725 0.44513462 0.40836433
0.45297936 0.42044034 0.26124268
0.35191741 0.36323747 0.47023340
0.42499002 0.38541439 0.54224337
0.32555812 0.47478460 0.58059405
0.37227723 0.48801865 0.63319893
0.47716529 0.57004668 0.30716578
0.41262902 0.59876280 0.36607279
0.64120658 0.64635896 0.53813552
0.69050260 0.64011721 0.46620198
0.59739549 0.62369682 0.29628361
0.57086942 0.60190498 0.59205161
0.55825871 0.52570290 0.51265218
0.53595934 0.60860299 0.48876390
0.58323004 0.82752601 0.43755002
0.58605123 0.78333141 0.54029987
0.55197559 0.75319577 0.45169361
0.63431509 0.75484633 0.27029271
0.68022035 0.81014351 0.48571729
0.63603347 0.41725683 0.31787435
0.66545869 0.40017695 0.47157596
0.51761739 0.29041634 0.37919478
0.55117672 0.36630883 0.26710669
0.51963775 0.41848018 0.55846963
0.53744561 0.29860206 0.55299376
0.59632558 0.43453304 0.64423913
0.61915923 0.35876276 0.64405349
0.61880257 0.27127624 0.26355227
0.60364968 0.22170619 0.34793464
position of ions in cartesian coordinates (Angst):
6.76869750 10.49759560 5.15973060
8.36067990 7.88236340 4.44738870
4.45771320 9.07063980 3.68792535
19.59148350 12.86448360 7.03853475
16.83293640 11.62661320 7.83397185
17.54206500 15.52600800 7.00702110
8.35303140 9.74933220 4.52660190
5.38768320 10.66940140 3.95342490
11.02373250 10.66498060 5.68732815
13.32236580 9.21221560 5.10179460
11.52215910 8.37840440 7.52313900
18.32800800 11.61966680 6.51404805
19.09730520 14.58234840 6.32334210
18.79431420 8.50994340 6.26369730
16.79751690 6.46810600 5.20543425
16.67754690 7.35707260 8.16203190
8.77998390 10.38046220 3.05589345
9.43071180 10.25632300 5.67888975
6.13461090 11.21046680 2.55509055
4.33012740 11.87841700 4.37594160
17.60662230 11.82192460 5.12718645
18.76622820 10.05930720 6.66724125
18.84782730 14.37114840 4.68389460
20.44370520 15.62627980 6.48544665
11.94769170 9.30015440 6.13193340
10.69583910 9.11982340 8.86457745
13.30837290 11.08477720 4.67663175
17.38308300 7.46186240 6.51751290
17.76947640 7.73343760 9.42841785
17.82494100 5.20665760 4.61654115
6.45306060 9.92381080 6.04616880
7.04735850 11.50633440 5.52290430
8.02989990 10.82187180 2.60295885
8.20341000 7.42598740 5.43388785
9.31409460 7.50727100 4.04687700
7.56060480 7.54867720 3.77386515
3.66117540 9.19718160 2.93939550
3.98949090 8.72528120 4.62295335
5.12222310 8.26635720 3.33807855
5.56818420 11.65325460 1.89850095
3.48239640 11.61317840 4.77088350
11.43377400 11.10264160 4.22278275
11.16286020 11.88828060 6.59096610
14.49111750 8.90269240 6.12546495
13.58938080 8.40880680 3.91864020
10.55752230 7.26474940 7.05350100
12.74970060 7.70828780 8.13365055
9.76674360 9.49569200 8.70891075
11.16831690 9.76037300 9.49798395
14.31495870 11.40093360 4.60748670
12.37887060 11.97525600 5.49109185
19.23619740 12.92717920 8.07203280
20.71507800 12.80234420 6.99302970
17.92186470 12.47393640 4.44425415
17.12608260 12.03809960 8.88077415
16.74776130 10.51405800 7.68978270
16.07878020 12.17205980 7.33145850
17.49690120 16.55052020 6.56325030
17.58153690 15.66662820 8.10449805
16.55926770 15.06391540 6.77540415
19.02945270 15.09692660 4.05439065
20.40661050 16.20287020 7.28575935
19.08100410 8.34513660 4.76811525
19.96376070 8.00353900 7.07363940
15.52852170 5.80832680 5.68792170
16.53530160 7.32617660 4.00660035
15.58913250 8.36960360 8.37704445
16.12336830 5.97204120 8.29490640
17.88976740 8.69066080 9.66358695
18.57477690 7.17525520 9.66080235
18.56407710 5.42552480 3.95328405
18.10949040 4.43412380 5.21901960
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2394
Maximum index for augmentation-charges 1427 (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) : 0.1439622E+04 (-0.4414945E+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 = 15243.12818705
-Hartree energ DENC = -20776.09621439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.38655935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00212666
eigenvalues EBANDS = -1096.64819587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1439.62241499 eV
energy without entropy = 1439.62028833 energy(sigma->0) = 1439.62170610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1211500E+04 (-0.1136280E+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 = 15243.12818705
-Hartree energ DENC = -20776.09621439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.38655935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05789336
eigenvalues EBANDS = -2308.20400782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.12236974 eV
energy without entropy = 228.06447639 energy(sigma->0) = 228.10307196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5861857E+03 (-0.5824253E+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 = 15243.12818705
-Hartree energ DENC = -20776.09621439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.38655935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2894.34344715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06336713 eV
energy without entropy = -358.07496294 energy(sigma->0) = -358.06723240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6828424E+02 (-0.6796683E+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 = 15243.12818705
-Hartree energ DENC = -20776.09621439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.38655935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2962.62768471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.34760469 eV
energy without entropy = -426.35920050 energy(sigma->0) = -426.35146996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1598344E+01 (-0.1594957E+01)
number of electron 183.9999928 magnetization
augmentation part 8.2353670 magnetization
Broyden mixing:
rms(total) = 0.42283E+01 rms(broyden)= 0.42259E+01
rms(prec ) = 0.43881E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -20776.09621439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.38655935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2964.22602856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.94594854 eV
energy without entropy = -427.95754435 energy(sigma->0) = -427.94981381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4494153E+02 (-0.1490539E+02)
number of electron 183.9999939 magnetization
augmentation part 6.2958301 magnetization
Broyden mixing:
rms(total) = 0.20742E+01 rms(broyden)= 0.20734E+01
rms(prec ) = 0.21113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21200.06559741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.27079585
PAW double counting = 10042.56659417 -9896.95299948
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2515.20470504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00442345 eV
energy without entropy = -383.01601926 energy(sigma->0) = -383.00828872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3277977E+01 (-0.1204213E+01)
number of electron 183.9999939 magnetization
augmentation part 6.0407940 magnetization
Broyden mixing:
rms(total) = 0.10306E+01 rms(broyden)= 0.10304E+01
rms(prec ) = 0.10558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
1.2739 1.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21331.01208760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.71551866
PAW double counting = 14726.00626805 -14580.98906580
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -2387.82856934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.72644686 eV
energy without entropy = -379.73804338 energy(sigma->0) = -379.73031237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1443229E+01 (-0.1803918E+00)
number of electron 183.9999939 magnetization
augmentation part 6.1117491 magnetization
Broyden mixing:
rms(total) = 0.42048E+00 rms(broyden)= 0.42044E+00
rms(prec ) = 0.43890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.3098 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21407.84213755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.76575977
PAW double counting = 16969.19407153 -16824.39848005
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2313.38392018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.28321802 eV
energy without entropy = -378.29481383 energy(sigma->0) = -378.28708329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5552803E+00 (-0.5982890E-01)
number of electron 183.9999940 magnetization
augmentation part 6.0879235 magnetization
Broyden mixing:
rms(total) = 0.90508E-01 rms(broyden)= 0.90448E-01
rms(prec ) = 0.11058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
2.2748 1.0373 1.0373 1.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21492.96740214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88675335
PAW double counting = 18629.81706773 -18485.28658048
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2231.55926463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72793771 eV
energy without entropy = -377.73953352 energy(sigma->0) = -377.73180298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5310721E-01 (-0.8665745E-02)
number of electron 183.9999940 magnetization
augmentation part 6.0803682 magnetization
Broyden mixing:
rms(total) = 0.62286E-01 rms(broyden)= 0.62268E-01
rms(prec ) = 0.79553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
2.1855 1.7312 1.0977 1.0977 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21514.19769423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.33557438
PAW double counting = 18631.24381720 -18486.65927161
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2210.77874470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67483050 eV
energy without entropy = -377.68642631 energy(sigma->0) = -377.67869577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3247512E-01 (-0.2325671E-02)
number of electron 183.9999940 magnetization
augmentation part 6.0781574 magnetization
Broyden mixing:
rms(total) = 0.36092E-01 rms(broyden)= 0.36085E-01
rms(prec ) = 0.52581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.3332 2.3332 0.9842 0.9842 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21534.04804827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.68269126
PAW double counting = 18632.36264096 -18487.71420882
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2191.30691897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.64235538 eV
energy without entropy = -377.65395119 energy(sigma->0) = -377.64622065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1833803E-01 (-0.1471669E-02)
number of electron 183.9999940 magnetization
augmentation part 6.0757312 magnetization
Broyden mixing:
rms(total) = 0.19007E-01 rms(broyden)= 0.19002E-01
rms(prec ) = 0.32717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
3.0473 2.4724 1.1351 1.1351 0.9839 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21555.78431998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.03874550
PAW double counting = 18620.49161754 -18475.79993003
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2169.95161884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.62401735 eV
energy without entropy = -377.63561316 energy(sigma->0) = -377.62788262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9158675E-03 (-0.1284067E-02)
number of electron 183.9999940 magnetization
augmentation part 6.0747479 magnetization
Broyden mixing:
rms(total) = 0.13829E-01 rms(broyden)= 0.13824E-01
rms(prec ) = 0.21803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
3.3277 2.5051 1.3528 1.1692 1.1692 0.9707 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21575.03159997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.28682716
PAW double counting = 18599.58707877 -18454.86279964
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2150.98409625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.62310148 eV
energy without entropy = -377.63469729 energy(sigma->0) = -377.62696675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1489988E-01 (-0.8653676E-03)
number of electron 183.9999940 magnetization
augmentation part 6.0731688 magnetization
Broyden mixing:
rms(total) = 0.84685E-02 rms(broyden)= 0.84620E-02
rms(prec ) = 0.12962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
4.4415 2.5522 2.1509 1.0178 1.0178 1.1690 1.0846 1.0846 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21588.43728830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38398545
PAW double counting = 18579.83337539 -18435.10434379
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2137.69521857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63800136 eV
energy without entropy = -377.64959717 energy(sigma->0) = -377.64186663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8959432E-02 (-0.3569360E-03)
number of electron 183.9999940 magnetization
augmentation part 6.0728429 magnetization
Broyden mixing:
rms(total) = 0.66354E-02 rms(broyden)= 0.66324E-02
rms(prec ) = 0.86515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
5.1935 2.6203 2.3937 1.1189 1.1189 1.0944 1.0944 0.9738 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21597.34575206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43805114
PAW double counting = 18570.12385436 -18425.38942099
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.85518169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.64696079 eV
energy without entropy = -377.65855660 energy(sigma->0) = -377.65082606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8374963E-02 (-0.9323695E-04)
number of electron 183.9999940 magnetization
augmentation part 6.0730961 magnetization
Broyden mixing:
rms(total) = 0.46278E-02 rms(broyden)= 0.46264E-02
rms(prec ) = 0.59606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7967
5.7719 2.7955 2.4466 1.2433 1.2433 1.1016 1.1016 1.1765 1.0290 1.0290
0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21600.66337638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45176103
PAW double counting = 18576.20615022 -18431.47117176
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.56018732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65533575 eV
energy without entropy = -377.66693156 energy(sigma->0) = -377.65920102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9166117E-02 (-0.5097005E-04)
number of electron 183.9999940 magnetization
augmentation part 6.0730487 magnetization
Broyden mixing:
rms(total) = 0.28443E-02 rms(broyden)= 0.28436E-02
rms(prec ) = 0.37508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
6.3005 2.8841 2.2985 1.9829 1.1384 1.1384 1.1572 1.1572 1.0030 1.0030
0.9324 0.8178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21602.31679252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44403507
PAW double counting = 18586.15393595 -18441.41803471
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.90913412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66450187 eV
energy without entropy = -377.67609768 energy(sigma->0) = -377.66836714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4751000E-02 (-0.2058955E-04)
number of electron 183.9999940 magnetization
augmentation part 6.0730645 magnetization
Broyden mixing:
rms(total) = 0.19990E-02 rms(broyden)= 0.19987E-02
rms(prec ) = 0.26669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8892
6.8709 3.3953 2.2303 2.2303 1.1330 1.1330 1.2315 1.2315 1.0689 1.0689
1.0562 1.0562 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21603.00434737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43691437
PAW double counting = 18588.26521819 -18443.52780586
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.22072066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66925287 eV
energy without entropy = -377.68084868 energy(sigma->0) = -377.67311814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4899673E-02 (-0.3107619E-04)
number of electron 183.9999940 magnetization
augmentation part 6.0727815 magnetization
Broyden mixing:
rms(total) = 0.11128E-02 rms(broyden)= 0.11123E-02
rms(prec ) = 0.14707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
7.2202 3.7358 2.4002 2.4002 1.2393 1.2393 1.2041 1.2041 1.0422 1.0422
0.9833 0.9833 0.9760 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21603.65061153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43054290
PAW double counting = 18590.76281149 -18446.02609080
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.57229306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67415254 eV
energy without entropy = -377.68574835 energy(sigma->0) = -377.67801781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1347453E-02 (-0.4574752E-05)
number of electron 183.9999940 magnetization
augmentation part 6.0727494 magnetization
Broyden mixing:
rms(total) = 0.85976E-03 rms(broyden)= 0.85953E-03
rms(prec ) = 0.11132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9431
7.6946 4.1655 2.4836 2.4836 1.4799 1.4799 1.0966 1.0966 1.1194 1.1194
1.0294 1.0294 1.1060 0.8498 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21603.85141790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42871536
PAW double counting = 18590.42671820 -18445.68975469
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.37124942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67549999 eV
energy without entropy = -377.68709581 energy(sigma->0) = -377.67936526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1220849E-02 (-0.5714702E-05)
number of electron 183.9999940 magnetization
augmentation part 6.0728782 magnetization
Broyden mixing:
rms(total) = 0.62710E-03 rms(broyden)= 0.62684E-03
rms(prec ) = 0.77128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
8.0571 4.6773 2.5899 2.5899 1.9147 1.2550 1.2550 1.2269 1.2269 1.0470
1.0470 1.0065 1.0065 0.9439 0.9439 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21603.96281214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42562200
PAW double counting = 18589.07330503 -18444.33603323
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.25829096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67672084 eV
energy without entropy = -377.68831665 energy(sigma->0) = -377.68058611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6147758E-03 (-0.2059373E-05)
number of electron 183.9999940 magnetization
augmentation part 6.0728373 magnetization
Broyden mixing:
rms(total) = 0.37355E-03 rms(broyden)= 0.37344E-03
rms(prec ) = 0.46348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
8.3855 5.1026 2.7716 2.6072 2.0619 1.2753 1.2753 1.0849 1.0849 1.2985
1.0904 1.0904 1.0359 1.0359 0.9123 0.9123 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21604.03391371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42601372
PAW double counting = 18588.16356675 -18443.42653995
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.18795090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67733562 eV
energy without entropy = -377.68893143 energy(sigma->0) = -377.68120089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2086468E-03 (-0.8761333E-06)
number of electron 183.9999940 magnetization
augmentation part 6.0728013 magnetization
Broyden mixing:
rms(total) = 0.25668E-03 rms(broyden)= 0.25653E-03
rms(prec ) = 0.32197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
8.3998 5.5344 2.9163 2.4245 1.9734 1.9734 1.2244 1.2244 1.0779 1.0779
1.1759 1.1759 0.9878 0.9878 1.0636 1.0636 0.8425 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21604.06361599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42590009
PAW double counting = 18588.06745635 -18443.33053284
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.15824033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67754427 eV
energy without entropy = -377.68914008 energy(sigma->0) = -377.68140954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1493116E-03 (-0.4525482E-06)
number of electron 183.9999940 magnetization
augmentation part 6.0727867 magnetization
Broyden mixing:
rms(total) = 0.17707E-03 rms(broyden)= 0.17700E-03
rms(prec ) = 0.21683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
8.6035 5.8000 3.4393 2.4846 2.4573 1.7911 1.2113 1.2113 1.0992 1.0992
1.2879 1.2879 1.0677 1.0677 1.0261 1.0261 0.8397 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21604.08246113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42614236
PAW double counting = 18588.46193284 -18443.72511724
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.13967886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67769358 eV
energy without entropy = -377.68928939 energy(sigma->0) = -377.68155885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8004671E-04 (-0.3574376E-06)
number of electron 183.9999940 magnetization
augmentation part 6.0727831 magnetization
Broyden mixing:
rms(total) = 0.10386E-03 rms(broyden)= 0.10382E-03
rms(prec ) = 0.12662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0719
8.6739 6.1748 3.9392 2.5967 2.3531 1.9377 1.9377 1.2440 1.2440 1.0765
1.0765 1.1249 1.1249 1.1729 1.0096 1.0096 1.0359 0.9845 0.8414 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21604.09728953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42619282
PAW double counting = 18588.33448208 -18443.59763853
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.12500892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67777362 eV
energy without entropy = -377.68936943 energy(sigma->0) = -377.68163889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3400761E-04 (-0.2029521E-06)
number of electron 183.9999940 magnetization
augmentation part 6.0727951 magnetization
Broyden mixing:
rms(total) = 0.91536E-04 rms(broyden)= 0.91478E-04
rms(prec ) = 0.10237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0569
8.7109 6.5049 4.1578 2.6770 2.4670 2.0331 1.2292 1.2292 1.4544 1.3597
1.3597 1.0772 1.0772 1.1146 1.1146 1.0205 1.0205 0.9148 0.9148 0.9104
0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21604.09445284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42590726
PAW double counting = 18588.18768699 -18443.45073730
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.12770020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67780763 eV
energy without entropy = -377.68940344 energy(sigma->0) = -377.68167290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1051351E-04 (-0.7467734E-07)
number of electron 183.9999940 magnetization
augmentation part 6.0727996 magnetization
Broyden mixing:
rms(total) = 0.84885E-04 rms(broyden)= 0.84868E-04
rms(prec ) = 0.92246E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0389
8.7729 6.5834 4.3056 2.7094 2.3868 2.2302 1.5816 1.5816 1.2873 1.2873
1.0813 1.0813 1.2674 1.1282 1.1282 1.0168 1.0168 0.9306 0.9306 0.9474
0.8454 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21604.09817657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42593154
PAW double counting = 18588.34089631 -18443.60395732
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.12400056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67781815 eV
energy without entropy = -377.68941396 energy(sigma->0) = -377.68168342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6761455E-05 (-0.3799206E-07)
number of electron 183.9999940 magnetization
augmentation part 6.0727996 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15243.12818705
-Hartree energ DENC = -21604.10197640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42597541
PAW double counting = 18588.35344338 -18443.61651859
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.12023717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67782491 eV
energy without entropy = -377.68942072 energy(sigma->0) = -377.68169018
--------------------------------------------------------------------------------------------------------
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 -57.4313 2 -57.4119 3 -57.9197 4 -58.0252 5 -57.2912
6 -58.0680 7 -92.9434 8 -93.3854 9 -93.0914 10 -93.2837
11 -92.9225 12 -93.2576 13 -93.9017 14 -93.2069 15 -92.8120
16 -92.8938 17 -79.2870 18 -79.5052 19 -80.3796 20 -80.1834
21 -80.1070 22 -80.0830 23 -80.5149 24 -80.1803 25 -72.2309
26 -72.3977 27 -71.8526 28 -71.9821 29 -72.4169 30 -72.2567
31 -41.6410 32 -41.4899 33 -43.3348 34 -41.1992 35 -41.1840
36 -41.2952 37 -41.7274 38 -41.7719 39 -41.7043 40 -44.6623
41 -44.6013 42 -39.0184 43 -40.4786 44 -39.2246 45 -40.7335
46 -39.2949 47 -39.6435 48 -43.0305 49 -43.0282 50 -41.8191
51 -41.6813 52 -42.1280 53 -41.7859 54 -43.9876 55 -40.8058
56 -40.9915 57 -41.3069 58 -41.6155 59 -41.6626 60 -41.5655
61 -44.7718 62 -44.4179 63 -39.6964 64 -39.5987 65 -39.7529
66 -39.7425 67 -39.6643 68 -39.9037 69 -43.3771 70 -43.2225
71 -42.9693 72 -42.9584
E-fermi : -4.0781 XC(G=0): -1.0284 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9745 2.00000
2 -24.9500 2.00000
3 -24.7381 2.00000
4 -24.3934 2.00000
5 -24.2914 2.00000
6 -24.1184 2.00000
7 -23.9506 2.00000
8 -23.4339 2.00000
9 -20.6844 2.00000
10 -20.6611 2.00000
11 -20.3750 2.00000
12 -20.2179 2.00000
13 -19.4547 2.00000
14 -18.3839 2.00000
15 -17.2641 2.00000
16 -17.2025 2.00000
17 -16.6853 2.00000
18 -16.6703 2.00000
19 -16.2567 2.00000
20 -15.9559 2.00000
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--------------------------------------------------------------------------------------------------------
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 17.984 0.001 0.004 -0.001 -0.004 -0.013 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4431.02416 4708.74294 6103.34863 523.35070 -567.04608 1119.68637
Hartree 6426.56199 6836.88292 8340.65939 502.19834 -481.39381 1077.61737
E(xc) -721.07198 -722.07324 -721.93997 0.13499 -0.43032 -0.31077
Local -12840.10735-13537.18441-16417.79496 -1029.24460 1024.43784 -2196.56240
n-local -65.30137 -57.57710 -57.85433 -3.09242 3.14063 0.16456
augment 10.87047 10.49881 9.24009 0.04771 1.41399 -0.21191
Kinetic 2735.96802 2730.09299 2714.58480 8.24197 16.90017 4.40181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2933074 -17.8543553 -16.9935919 1.6366832 -2.9775881 4.7850296
in kB -1.6543918 -3.1784270 -3.0251942 0.2913619 -0.5300694 0.8518296
external PRESSURE = -2.6193377 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76870 10.49760 5.15973 -0.171876 0.056426 0.044971
8.36068 7.88236 4.44739 -0.020876 0.133207 0.001816
4.45771 9.07064 3.68793 -0.085127 -0.023624 -0.067561
19.59148 12.86448 7.03853 0.059203 1.214908 -0.543902
16.83294 11.62661 7.83397 3.155844 -0.409071 0.042864
17.54207 15.52601 7.00702 0.288523 -0.103732 -0.016974
8.35303 9.74933 4.52660 0.369232 0.137896 0.188207
5.38768 10.66940 3.95342 -0.005405 -0.021522 0.025448
11.02373 10.66498 5.68733 -1.204039 0.795795 -2.285638
13.32237 9.21222 5.10179 1.973768 3.501104 2.192556
11.52216 8.37840 7.52314 -0.469479 -1.805864 0.740366
18.32801 11.61967 6.51405 -0.862049 -0.230691 3.314353
19.09731 14.58235 6.32334 0.235876 0.922194 0.207533
18.79431 8.50994 6.26370 0.446738 -2.051325 -0.690170
16.79752 6.46811 5.20543 -0.273798 -0.061739 -0.230700
16.67755 7.35707 8.16203 -0.214333 0.075775 -0.611122
8.77998 10.38046 3.05589 -0.178032 -0.074102 0.060783
9.43071 10.25632 5.67889 -0.081386 -0.123460 0.439372
6.13461 11.21047 2.55509 -0.168349 0.078339 -0.161702
4.33013 11.87842 4.37594 -0.353135 0.067760 0.053116
17.60662 11.82192 5.12719 -0.541813 1.039014 -3.239218
18.76623 10.05931 6.66724 0.418752 0.336302 0.063630
18.84783 14.37115 4.68389 0.266593 0.008641 -0.301570
20.44371 15.62628 6.48545 -0.808386 -0.134692 0.495682
11.94769 9.30015 6.13193 -0.327593 -0.476631 0.133639
10.69584 9.11982 8.86458 0.203317 0.271678 -0.401635
13.30837 11.08478 4.67663 0.389807 0.243436 0.875233
17.38308 7.46186 6.51751 0.293073 0.736921 0.856518
17.76948 7.73344 9.42842 -0.297338 -0.879624 -0.304709
17.82494 5.20666 4.61654 0.020751 -0.069047 0.117480
6.45306 9.92381 6.04617 -0.079868 -0.008906 0.000709
7.04736 11.50633 5.52290 -0.046138 -0.115881 -0.081225
8.02990 10.82187 2.60296 0.043062 -0.000623 -0.015191
8.20341 7.42599 5.43389 -0.016409 -0.017145 0.039796
9.31409 7.50727 4.04688 0.000567 0.031357 -0.009744
7.56060 7.54868 3.77387 -0.056238 -0.131879 -0.066665
3.66118 9.19718 2.93940 -0.028448 -0.038822 -0.024641
3.98949 8.72528 4.62295 -0.006223 -0.002448 0.010664
5.12222 8.26636 3.33808 0.008936 0.022059 -0.005333
5.56818 11.65325 1.89850 0.107465 -0.062288 0.087918
3.48240 11.61318 4.77088 0.111757 0.068210 -0.060214
11.43377 11.10264 4.22278 -1.500038 -0.536128 1.128835
11.16286 11.88828 6.59097 0.068877 -0.205990 0.122128
14.49112 8.90269 6.12546 -0.712360 -0.027338 -0.975340
13.58938 8.40881 3.91864 -0.464036 -0.379092 -0.636884
10.55752 7.26475 7.05350 0.427322 0.549656 0.284687
12.74970 7.70829 8.13365 -0.297244 0.380747 -0.361181
9.76674 9.49569 8.70891 -0.334575 -0.065769 -0.144266
11.16832 9.76037 9.49798 0.306490 -0.049698 0.025050
14.31496 11.40093 4.60749 -0.769895 0.200629 0.543496
12.37887 11.97526 5.49109 3.359251 -2.369623 -1.724141
19.23620 12.92718 8.07203 0.493416 0.114005 0.541715
20.71508 12.80234 6.99303 -0.943731 -0.227695 -0.096687
17.92186 12.47394 4.44425 -0.239672 -0.526280 0.797336
17.12608 12.03810 8.88077 -0.714040 -0.981089 -1.557187
16.74776 10.51406 7.68978 -0.779203 0.850152 0.985019
16.07878 12.17206 7.33146 -1.367005 0.585996 -0.144073
17.49690 16.55052 6.56325 0.230004 -0.450808 0.077451
17.58154 15.66663 8.10450 0.025905 -0.079911 -0.140748
16.55927 15.06392 6.77540 0.425457 -0.121232 0.021772
19.02945 15.09693 4.05439 -0.058263 -0.212474 0.397296
20.40661 16.20287 7.28576 0.052962 -0.387584 -0.634419
19.08100 8.34514 4.76812 -0.069750 0.119489 0.493639
19.96376 8.00354 7.07364 -0.238391 -0.084410 -0.203716
15.52852 5.80833 5.68792 0.258626 0.156310 -0.019148
16.53530 7.32618 4.00660 0.021121 -0.054765 0.090106
15.58913 8.36960 8.37704 0.107219 -0.138003 -0.173928
16.12337 5.97204 8.29491 0.127357 0.076718 0.039437
17.88977 8.69066 9.66359 0.182450 1.028376 0.390594
18.57478 7.17526 9.66080 0.352001 -0.177468 0.060555
18.56408 5.42552 3.95328 0.011880 0.040492 -0.014826
18.10949 4.43412 5.21902 -0.059062 0.074880 -0.047310
-----------------------------------------------------------------------------------
total drift: 0.009446 0.035520 -0.000328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -377.6778249067 eV
energy without entropy= -377.6894207174 energy(sigma->0) = -377.68169018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.013 2.191
2 0.672 1.507 0.017 2.196
3 0.672 1.506 0.017 2.195
4 0.671 1.472 0.013 2.156
5 0.664 1.464 0.016 2.144
6 0.668 1.469 0.016 2.153
7 0.671 0.966 0.333 1.970
8 0.674 0.971 0.325 1.970
9 0.674 0.966 0.292 1.933
10 0.682 0.922 0.197 1.801
11 0.674 0.964 0.233 1.871
12 0.671 0.988 0.374 2.033
13 0.667 0.905 0.282 1.854
14 0.669 0.956 0.282 1.907
15 0.677 0.973 0.236 1.886
16 0.679 0.970 0.228 1.877
17 1.245 2.945 0.010 4.201
18 1.240 2.968 0.006 4.214
19 1.242 2.950 0.010 4.203
20 1.245 2.944 0.010 4.200
21 1.242 2.978 0.010 4.230
22 1.236 3.004 0.005 4.245
23 1.239 2.951 0.009 4.200
24 1.249 2.912 0.010 4.171
25 0.974 2.232 0.007 3.213
26 0.970 2.219 0.015 3.203
27 1.009 1.988 0.010 3.008
28 0.974 2.169 0.006 3.149
29 0.963 2.260 0.014 3.237
30 0.964 2.230 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.157 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.139 0.001 0.000 0.140
43 0.147 0.001 0.000 0.147
44 0.142 0.001 0.000 0.143
45 0.153 0.001 0.000 0.154
46 0.147 0.001 0.000 0.147
47 0.147 0.001 0.000 0.148
48 0.162 0.004 0.000 0.167
49 0.161 0.004 0.000 0.166
50 0.154 0.003 0.000 0.157
51 0.100 0.001 0.000 0.101
52 0.161 0.002 0.000 0.164
53 0.153 0.002 0.000 0.155
54 0.143 0.005 0.000 0.148
55 0.150 0.002 0.000 0.151
56 0.156 0.002 0.000 0.158
57 0.170 0.003 0.000 0.173
58 0.158 0.002 0.000 0.160
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.151 0.006 0.000 0.157
62 0.150 0.005 0.000 0.156
63 0.148 0.001 0.000 0.149
64 0.151 0.001 0.000 0.151
65 0.150 0.001 0.000 0.150
66 0.151 0.001 0.000 0.151
67 0.150 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.167 0.004 0.000 0.172
70 0.164 0.004 0.000 0.168
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.01 55.36 3.02 91.39
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 664.671
User time (sec): 601.665
System time (sec): 63.005
Elapsed time (sec): 667.253
Maximum memory used (kb): 1292480.
Average memory used (kb): N/A
Minor page faults: 345598
Major page faults: 0
Voluntary context switches: 11636