iterations/neb0_image09_iter38_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 06:03:18
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 0.227 0.525 0.345- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.279 0.394 0.297- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.149 0.453 0.247- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.646 0.468- 53 1.10 52 1.13 12 1.74 13 1.89
5 0.566 0.590 0.524- 55 1.17 57 1.26 12 1.92
6 0.584 0.777 0.467- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.280 0.488 0.303- 18 1.65 17 1.65 2 1.87 1 1.87
8 0.180 0.533 0.264- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.369 0.537 0.377- 42 1.48 43 1.52 18 1.64 51 1.65 25 1.75
10 0.445 0.461 0.346- 45 1.48 44 1.63 25 1.72 27 2.18
11 0.384 0.417 0.506- 46 1.51 47 1.51 26 1.72 25 1.75
12 0.612 0.584 0.436- 22 1.65 21 1.74 4 1.74 5 1.92
13 0.634 0.730 0.421- 24 1.66 23 1.68 4 1.89 6 1.91
14 0.625 0.423 0.416- 64 1.49 63 1.51 22 1.64 28 1.75
15 0.559 0.323 0.346- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.555 0.368 0.543- 67 1.49 68 1.50 29 1.70 28 1.78
17 0.293 0.519 0.205- 33 0.98 7 1.65
18 0.317 0.511 0.377- 9 1.64 7 1.65
19 0.205 0.560 0.171- 40 0.97 8 1.68
20 0.145 0.594 0.292- 41 0.97 8 1.66
21 0.586 0.589 0.332- 54 1.01 12 1.74
22 0.620 0.503 0.442- 14 1.64 12 1.65
23 0.627 0.717 0.311- 61 0.97 13 1.68
24 0.680 0.776 0.435- 62 0.97 13 1.66
25 0.400 0.467 0.416- 10 1.72 11 1.75 9 1.75
26 0.357 0.457 0.592- 48 1.02 49 1.02 11 1.72
27 0.435 0.565 0.308- 51 1.19 10 2.18
28 0.579 0.373 0.434- 14 1.75 15 1.75 16 1.78
29 0.591 0.387 0.627- 69 1.01 70 1.02 16 1.70
30 0.594 0.260 0.307- 71 1.01 72 1.02 15 1.73
31 0.216 0.496 0.404- 1 1.10
32 0.235 0.575 0.369- 1 1.11
33 0.268 0.541 0.174- 17 0.98
34 0.274 0.371 0.363- 2 1.10
35 0.311 0.375 0.270- 2 1.10
36 0.252 0.378 0.252- 2 1.10
37 0.122 0.460 0.197- 3 1.10
38 0.133 0.436 0.309- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.582 0.127- 19 0.97
41 0.117 0.581 0.318- 20 0.97
42 0.385 0.556 0.287- 9 1.48
43 0.372 0.595 0.441- 9 1.52
44 0.484 0.439 0.416- 10 1.63
45 0.458 0.428 0.261- 10 1.48
46 0.353 0.366 0.468- 11 1.51
47 0.426 0.385 0.543- 11 1.51
48 0.326 0.474 0.580- 26 1.02
49 0.373 0.488 0.635- 26 1.02
50 0.481 0.563 0.316-
51 0.412 0.589 0.364- 27 1.19 9 1.65
52 0.634 0.643 0.537- 4 1.13
53 0.685 0.633 0.460- 4 1.10
54 0.599 0.625 0.292- 21 1.01
55 0.563 0.595 0.601- 5 1.17
56 0.575 0.523 0.505-
57 0.535 0.617 0.480- 5 1.26
58 0.583 0.828 0.437- 6 1.11
59 0.585 0.784 0.540- 6 1.10
60 0.551 0.754 0.452- 6 1.10
61 0.634 0.754 0.272- 23 0.97
62 0.679 0.807 0.484- 24 0.97
63 0.636 0.419 0.318- 14 1.51
64 0.664 0.403 0.471- 14 1.49
65 0.517 0.291 0.378- 15 1.49
66 0.551 0.366 0.267- 15 1.50
67 0.519 0.418 0.557- 16 1.49
68 0.537 0.299 0.552- 16 1.50
69 0.596 0.436 0.643- 29 1.01
70 0.618 0.358 0.643- 29 1.02
71 0.618 0.271 0.263- 30 1.01
72 0.603 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)
0.226615030 0.524832020 0.344936870
0.279115790 0.394415190 0.296988600
0.148899990 0.453439610 0.246533030
0.649430820 0.646003680 0.467538610
0.566240200 0.590224460 0.523954670
0.583669800 0.777164230 0.466802180
0.279912100 0.487610420 0.303016340
0.180308820 0.533213380 0.264300230
0.369463080 0.536545010 0.377261850
0.444905230 0.460555260 0.345740830
0.384445070 0.417406860 0.506143790
0.612234980 0.583985690 0.435712790
0.634084180 0.730409050 0.420702900
0.625267260 0.423251730 0.416186490
0.559470150 0.322800620 0.346025530
0.555139260 0.368144660 0.542894930
0.293189740 0.519359610 0.204771890
0.317448970 0.511120940 0.376962550
0.204917870 0.560303240 0.170731500
0.144868380 0.593673880 0.292124980
0.586433480 0.589319720 0.332426140
0.620484410 0.502536620 0.442435410
0.627335060 0.717125660 0.311241820
0.679946290 0.775845790 0.434606230
0.399778690 0.467327500 0.415779750
0.356963150 0.456782650 0.591932080
0.434765870 0.564530530 0.308188680
0.578723560 0.372634560 0.434132900
0.591023130 0.387021850 0.626751300
0.593946820 0.260208220 0.307164150
0.215527050 0.496106330 0.403630790
0.235195220 0.575462800 0.369085450
0.268059070 0.540964540 0.174448760
0.273872010 0.371218040 0.362578900
0.310792010 0.375192370 0.270339120
0.252372470 0.377523120 0.252237070
0.122352470 0.459824710 0.196565900
0.133316980 0.436043790 0.308897870
0.171148100 0.413357390 0.223161420
0.186065070 0.582470230 0.127096070
0.116543010 0.580958650 0.318329420
0.384686910 0.555547620 0.287162920
0.372155050 0.595390030 0.440763800
0.483569980 0.439020090 0.416053110
0.457747310 0.427610460 0.261094700
0.353367720 0.365674620 0.467683570
0.426134780 0.385095980 0.543102960
0.325595420 0.474355130 0.579797490
0.373224960 0.488369760 0.634503340
0.481241110 0.563173040 0.315979420
0.411658500 0.588745930 0.364241770
0.634385930 0.643437380 0.536781740
0.684751030 0.633304580 0.460301700
0.599004690 0.624853730 0.291527840
0.563070090 0.595412360 0.601219000
0.575090650 0.522670840 0.504859860
0.535294690 0.616823550 0.480204100
0.582689730 0.827913540 0.437194410
0.585421960 0.783624190 0.539731240
0.551174730 0.753986890 0.451614460
0.634126810 0.754421650 0.271723370
0.679186750 0.807473340 0.483957210
0.635545930 0.418630950 0.317695150
0.664323950 0.402622900 0.471123570
0.517447160 0.290875730 0.378321670
0.550835480 0.366315360 0.266624720
0.519082360 0.418448180 0.556592170
0.536822680 0.298837460 0.552404690
0.595802420 0.435705940 0.643281720
0.618192280 0.358486060 0.642982350
0.618483610 0.271467850 0.263112820
0.603292520 0.222093320 0.347811400
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)
0.22661503 0.52483202 0.34493687
0.27911579 0.39441519 0.29698860
0.14889999 0.45343961 0.24653303
0.64943082 0.64600368 0.46753861
0.56624020 0.59022446 0.52395467
0.58366980 0.77716423 0.46680218
0.27991210 0.48761042 0.30301634
0.18030882 0.53321338 0.26430023
0.36946308 0.53654501 0.37726185
0.44490523 0.46055526 0.34574083
0.38444507 0.41740686 0.50614379
0.61223498 0.58398569 0.43571279
0.63408418 0.73040905 0.42070290
0.62526726 0.42325173 0.41618649
0.55947015 0.32280062 0.34602553
0.55513926 0.36814466 0.54289493
0.29318974 0.51935961 0.20477189
0.31744897 0.51112094 0.37696255
0.20491787 0.56030324 0.17073150
0.14486838 0.59367388 0.29212498
0.58643348 0.58931972 0.33242614
0.62048441 0.50253662 0.44243541
0.62733506 0.71712566 0.31124182
0.67994629 0.77584579 0.43460623
0.39977869 0.46732750 0.41577975
0.35696315 0.45678265 0.59193208
0.43476587 0.56453053 0.30818868
0.57872356 0.37263456 0.43413290
0.59102313 0.38702185 0.62675130
0.59394682 0.26020822 0.30716415
0.21552705 0.49610633 0.40363079
0.23519522 0.57546280 0.36908545
0.26805907 0.54096454 0.17444876
0.27387201 0.37121804 0.36257890
0.31079201 0.37519237 0.27033912
0.25237247 0.37752312 0.25223707
0.12235247 0.45982471 0.19656590
0.13331698 0.43604379 0.30889787
0.17114810 0.41335739 0.22316142
0.18606507 0.58247023 0.12709607
0.11654301 0.58095865 0.31832942
0.38468691 0.55554762 0.28716292
0.37215505 0.59539003 0.44076380
0.48356998 0.43902009 0.41605311
0.45774731 0.42761046 0.26109470
0.35336772 0.36567462 0.46768357
0.42613478 0.38509598 0.54310296
0.32559542 0.47435513 0.57979749
0.37322496 0.48836976 0.63450334
0.48124111 0.56317304 0.31597942
0.41165850 0.58874593 0.36424177
0.63438593 0.64343738 0.53678174
0.68475103 0.63330458 0.46030170
0.59900469 0.62485373 0.29152784
0.56307009 0.59541236 0.60121900
0.57509065 0.52267084 0.50485986
0.53529469 0.61682355 0.48020410
0.58268973 0.82791354 0.43719441
0.58542196 0.78362419 0.53973124
0.55117473 0.75398689 0.45161446
0.63412681 0.75442165 0.27172337
0.67918675 0.80747334 0.48395721
0.63554593 0.41863095 0.31769515
0.66432395 0.40262290 0.47112357
0.51744716 0.29087573 0.37832167
0.55083548 0.36631536 0.26662472
0.51908236 0.41844818 0.55659217
0.53682268 0.29883746 0.55240469
0.59580242 0.43570594 0.64328172
0.61819228 0.35848606 0.64298235
0.61848361 0.27146785 0.26311282
0.60329252 0.22209332 0.34781140
position of ions in cartesian coordinates (Angst):
6.79845090 10.49664040 5.17405305
8.37347370 7.88830380 4.45482900
4.46699970 9.06879220 3.69799545
19.48292460 12.92007360 7.01307915
16.98720600 11.80448920 7.85932005
17.51009400 15.54328460 7.00203270
8.39736300 9.75220840 4.54524510
5.40926460 10.66426760 3.96450345
11.08389240 10.73090020 5.65892775
13.34715690 9.21110520 5.18611245
11.53335210 8.34813720 7.59215685
18.36704940 11.67971380 6.53569185
19.02252540 14.60818100 6.31054350
18.75801780 8.46503460 6.24279735
16.78410450 6.45601240 5.19038295
16.65417780 7.36289320 8.14342395
8.79569220 10.38719220 3.07157835
9.52346910 10.22241880 5.65443825
6.14753610 11.20606480 2.56097250
4.34605140 11.87347760 4.38187470
17.59300440 11.78639440 4.98639210
18.61453230 10.05073240 6.63653115
18.82005180 14.34251320 4.66862730
20.39838870 15.51691580 6.51909345
11.99336070 9.34655000 6.23669625
10.70889450 9.13565300 8.87898120
13.04297610 11.29061060 4.62283020
17.36170680 7.45269120 6.51199350
17.73069390 7.74043700 9.40126950
17.81840460 5.20416440 4.60746225
6.46581150 9.92212660 6.05446185
7.05585660 11.50925600 5.53628175
8.04177210 10.81929080 2.61673140
8.21616030 7.42436080 5.43868350
9.32376030 7.50384740 4.05508680
7.57117410 7.55046240 3.78355605
3.67057410 9.19649420 2.94848850
3.99950940 8.72087580 4.63346805
5.13444300 8.26714780 3.34742130
5.58195210 11.64940460 1.90644105
3.49629030 11.61917300 4.77494130
11.54060730 11.11095240 4.30744380
11.16465150 11.90780060 6.61145700
14.50709940 8.78040180 6.24079665
13.73241930 8.55220920 3.91642050
10.60103160 7.31349240 7.01525355
12.78404340 7.70191960 8.14654440
9.76786260 9.48710260 8.69696235
11.19674880 9.76739520 9.51755010
14.43723330 11.26346080 4.73969130
12.34975500 11.77491860 5.46362655
19.03157790 12.86874760 8.05172610
20.54253090 12.66609160 6.90452550
17.97014070 12.49707460 4.37291760
16.89210270 11.90824720 9.01828500
17.25271950 10.45341680 7.57289790
16.05884070 12.33647100 7.20306150
17.48069190 16.55827080 6.55791615
17.56265880 15.67248380 8.09596860
16.53524190 15.07973780 6.77421690
19.02380430 15.08843300 4.07585055
20.37560250 16.14946680 7.25935815
19.06637790 8.37261900 4.76542725
19.92971850 8.05245800 7.06685355
15.52341480 5.81751460 5.67482505
16.52506440 7.32630720 3.99937080
15.57247080 8.36896360 8.34888255
16.10468040 5.97674920 8.28607035
17.87407260 8.71411880 9.64922580
18.54576840 7.16972120 9.64473525
18.55450830 5.42935700 3.94669230
18.09877560 4.44186640 5.21717100
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2382
Maximum index for augmentation-charges 1425 (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) : 0.1433561E+04 (-0.4413214E+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 = 15342.10912960
-Hartree energ DENC = -20883.62113007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.42937516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00980456
eigenvalues EBANDS = -1094.21620761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1433.56092382 eV
energy without entropy = 1433.55111926 energy(sigma->0) = 1433.55765563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1200548E+04 (-0.1125666E+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 = 15342.10912960
-Hartree energ DENC = -20883.62113007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.42937516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06247446
eigenvalues EBANDS = -2294.81724948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.01255184 eV
energy without entropy = 232.95007739 energy(sigma->0) = 232.99172702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5835094E+03 (-0.5795408E+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 = 15342.10912960
-Hartree energ DENC = -20883.62113007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.42937516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2878.27572351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.49680083 eV
energy without entropy = -350.50839664 energy(sigma->0) = -350.50066610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7053780E+02 (-0.7014194E+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 = 15342.10912960
-Hartree energ DENC = -20883.62113007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.42937516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2948.81352334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.03460066 eV
energy without entropy = -421.04619647 energy(sigma->0) = -421.03846593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1731766E+01 (-0.1727200E+01)
number of electron 184.0000089 magnetization
augmentation part 8.1078815 magnetization
Broyden mixing:
rms(total) = 0.41725E+01 rms(broyden)= 0.41701E+01
rms(prec ) = 0.43304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -20883.62113007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.42937516
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2950.54528920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.76636651 eV
energy without entropy = -422.77796232 energy(sigma->0) = -422.77023178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4363607E+02 (-0.1450465E+02)
number of electron 184.0000069 magnetization
augmentation part 6.1775715 magnetization
Broyden mixing:
rms(total) = 0.20381E+01 rms(broyden)= 0.20372E+01
rms(prec ) = 0.20750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21302.11749613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.79956174
PAW double counting = 9991.81321900 -9846.08278638
entropy T*S EENTRO = 0.01159614
eigenvalues EBANDS = -2507.90522789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.13029833 eV
energy without entropy = -379.14189447 energy(sigma->0) = -379.13416371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3210951E+01 (-0.1167291E+01)
number of electron 184.0000067 magnetization
augmentation part 5.9466980 magnetization
Broyden mixing:
rms(total) = 0.10138E+01 rms(broyden)= 0.10136E+01
rms(prec ) = 0.10390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21431.79194467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.03887763
PAW double counting = 14577.41459197 -14432.21685853
entropy T*S EENTRO = 0.01253272
eigenvalues EBANDS = -2381.72738208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.91934776 eV
energy without entropy = -375.93188049 energy(sigma->0) = -375.92352534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1421308E+01 (-0.1772619E+00)
number of electron 184.0000068 magnetization
augmentation part 6.0095547 magnetization
Broyden mixing:
rms(total) = 0.41433E+00 rms(broyden)= 0.41430E+00
rms(prec ) = 0.43272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.3157 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21509.69476366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.08133628
PAW double counting = 16814.12772474 -16669.13470211
entropy T*S EENTRO = 0.01168781
eigenvalues EBANDS = -2306.24015783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49803957 eV
energy without entropy = -374.50972739 energy(sigma->0) = -374.50193551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5364380E+00 (-0.6211974E-01)
number of electron 184.0000068 magnetization
augmentation part 5.9901943 magnetization
Broyden mixing:
rms(total) = 0.93344E-01 rms(broyden)= 0.93286E-01
rms(prec ) = 0.11352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
2.2588 1.0490 1.0490 1.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21593.27134063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.04219586
PAW double counting = 18461.21925152 -18316.46004445
entropy T*S EENTRO = 0.01161866
eigenvalues EBANDS = -2225.85411772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96160157 eV
energy without entropy = -373.97322023 energy(sigma->0) = -373.96547445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5409434E-01 (-0.1045426E-01)
number of electron 184.0000067 magnetization
augmentation part 5.9799841 magnetization
Broyden mixing:
rms(total) = 0.63279E-01 rms(broyden)= 0.63262E-01
rms(prec ) = 0.80712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
2.2247 1.5842 1.0873 1.0873 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21614.86108643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.48429089
PAW double counting = 18445.93204706 -18301.12340414
entropy T*S EENTRO = 0.01164644
eigenvalues EBANDS = -2204.70183624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90750722 eV
energy without entropy = -373.91915366 energy(sigma->0) = -373.91138937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3140351E-01 (-0.2018474E-02)
number of electron 184.0000067 magnetization
augmentation part 5.9771287 magnetization
Broyden mixing:
rms(total) = 0.38713E-01 rms(broyden)= 0.38708E-01
rms(prec ) = 0.55663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.2739 2.2739 0.9743 0.9743 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21632.82104396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.80389173
PAW double counting = 18453.81492717 -18308.95102887
entropy T*S EENTRO = 0.01162516
eigenvalues EBANDS = -2187.08531014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.87610371 eV
energy without entropy = -373.88772887 energy(sigma->0) = -373.87997876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2169067E-01 (-0.1708541E-02)
number of electron 184.0000068 magnetization
augmentation part 5.9756442 magnetization
Broyden mixing:
rms(total) = 0.20041E-01 rms(broyden)= 0.20036E-01
rms(prec ) = 0.34194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.9866 2.4835 1.1221 1.1221 0.9777 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21655.84496157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.16228931
PAW double counting = 18436.82144739 -18291.90637047
entropy T*S EENTRO = 0.01161503
eigenvalues EBANDS = -2164.44926793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85441304 eV
energy without entropy = -373.86602807 energy(sigma->0) = -373.85828471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3111581E-02 (-0.1504022E-02)
number of electron 184.0000068 magnetization
augmentation part 5.9742162 magnetization
Broyden mixing:
rms(total) = 0.14503E-01 rms(broyden)= 0.14498E-01
rms(prec ) = 0.22711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
3.2395 2.5158 1.2789 1.2789 0.9975 0.9975 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21675.80496459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41784766
PAW double counting = 18412.01171412 -18267.06298899
entropy T*S EENTRO = 0.01161006
eigenvalues EBANDS = -2144.77535490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85130146 eV
energy without entropy = -373.86291152 energy(sigma->0) = -373.85517148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1396228E-01 (-0.9776320E-03)
number of electron 184.0000067 magnetization
augmentation part 5.9725556 magnetization
Broyden mixing:
rms(total) = 0.99472E-02 rms(broyden)= 0.99393E-02
rms(prec ) = 0.14465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
4.0167 2.5076 1.7918 1.0616 1.0616 1.2382 1.0869 1.0869 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21689.14887078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.51163018
PAW double counting = 18390.80965303 -18245.85409494
entropy T*S EENTRO = 0.01160424
eigenvalues EBANDS = -2131.54602067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.86526374 eV
energy without entropy = -373.87686798 energy(sigma->0) = -373.86913182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8729253E-02 (-0.2956273E-03)
number of electron 184.0000067 magnetization
augmentation part 5.9729424 magnetization
Broyden mixing:
rms(total) = 0.66451E-02 rms(broyden)= 0.66425E-02
rms(prec ) = 0.91720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
4.9551 2.4661 2.4054 1.1302 1.1302 1.1604 1.1604 0.9327 0.9327 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21697.52813140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56285002
PAW double counting = 18381.87192735 -18236.91016854
entropy T*S EENTRO = 0.01160216
eigenvalues EBANDS = -2123.23290776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.87399299 eV
energy without entropy = -373.88559515 energy(sigma->0) = -373.87786038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8409269E-02 (-0.1171220E-03)
number of electron 184.0000067 magnetization
augmentation part 5.9725026 magnetization
Broyden mixing:
rms(total) = 0.43057E-02 rms(broyden)= 0.43039E-02
rms(prec ) = 0.58958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7998
5.9654 2.7543 2.3804 1.0838 1.0838 1.2202 1.2202 1.2530 0.8921 0.9725
0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21702.25287585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.58947832
PAW double counting = 18386.90531529 -18241.94373899
entropy T*S EENTRO = 0.01160101
eigenvalues EBANDS = -2118.54301724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.88240226 eV
energy without entropy = -373.89400327 energy(sigma->0) = -373.88626927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8209613E-02 (-0.4674256E-04)
number of electron 184.0000067 magnetization
augmentation part 5.9727959 magnetization
Broyden mixing:
rms(total) = 0.29052E-02 rms(broyden)= 0.29046E-02
rms(prec ) = 0.39393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
6.2447 3.0385 2.3908 1.1161 1.1161 1.4039 1.3110 1.3110 1.0096 1.0096
0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21704.35273414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.58315215
PAW double counting = 18390.68728644 -18245.72367934
entropy T*S EENTRO = 0.01160032
eigenvalues EBANDS = -2116.44707250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.89061188 eV
energy without entropy = -373.90221219 energy(sigma->0) = -373.89447865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7284155E-02 (-0.4926578E-04)
number of electron 184.0000067 magnetization
augmentation part 5.9724169 magnetization
Broyden mixing:
rms(total) = 0.21655E-02 rms(broyden)= 0.21648E-02
rms(prec ) = 0.27521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.8684 3.3949 2.2630 2.2630 1.0878 1.0878 1.2491 1.2491 1.0371 1.0371
0.8817 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21705.36733088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.57753258
PAW double counting = 18397.48240990 -18252.51981167
entropy T*S EENTRO = 0.01160015
eigenvalues EBANDS = -2115.43313131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.89789603 eV
energy without entropy = -373.90949618 energy(sigma->0) = -373.90176275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3781521E-02 (-0.1974490E-04)
number of electron 184.0000067 magnetization
augmentation part 5.9723195 magnetization
Broyden mixing:
rms(total) = 0.11953E-02 rms(broyden)= 0.11949E-02
rms(prec ) = 0.15872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
7.3209 3.8130 2.4280 2.4280 1.0949 1.0949 1.2306 1.2306 0.9531 0.9531
0.9750 0.9750 1.0204 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21705.96866840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.57291544
PAW double counting = 18398.96636449 -18254.00368444
entropy T*S EENTRO = 0.01160003
eigenvalues EBANDS = -2114.83103986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90167755 eV
energy without entropy = -373.91327758 energy(sigma->0) = -373.90554423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1850020E-02 (-0.8530672E-05)
number of electron 184.0000067 magnetization
augmentation part 5.9723735 magnetization
Broyden mixing:
rms(total) = 0.85385E-03 rms(broyden)= 0.85351E-03
rms(prec ) = 0.11000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.6624 4.1835 2.5222 2.5222 1.3506 1.3506 1.0796 1.0796 1.2836 1.0632
1.0632 0.9943 0.9943 0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.18364660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56964578
PAW double counting = 18399.52679998 -18254.56369095
entropy T*S EENTRO = 0.01159994
eigenvalues EBANDS = -2114.61507091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90352757 eV
energy without entropy = -373.91512751 energy(sigma->0) = -373.90739422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1185956E-02 (-0.5077649E-05)
number of electron 184.0000067 magnetization
augmentation part 5.9724003 magnetization
Broyden mixing:
rms(total) = 0.49785E-03 rms(broyden)= 0.49763E-03
rms(prec ) = 0.65775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9810
8.1542 4.8025 2.6313 2.6313 1.9741 1.0586 1.0586 1.0780 1.0780 1.1904
1.1904 1.0371 1.0371 0.9032 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.28376871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56732032
PAW double counting = 18397.81194441 -18252.84860466
entropy T*S EENTRO = 0.01159990
eigenvalues EBANDS = -2114.51403999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90471353 eV
energy without entropy = -373.91631343 energy(sigma->0) = -373.90858016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5841425E-03 (-0.1946143E-05)
number of electron 184.0000067 magnetization
augmentation part 5.9723684 magnetization
Broyden mixing:
rms(total) = 0.27647E-03 rms(broyden)= 0.27641E-03
rms(prec ) = 0.38291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
8.3780 5.2612 2.8466 2.5987 2.0521 1.0769 1.0769 1.4539 1.1171 1.1171
1.1923 1.1923 0.9933 0.9933 0.9853 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.34863565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56689491
PAW double counting = 18397.26687371 -18252.30368479
entropy T*S EENTRO = 0.01159989
eigenvalues EBANDS = -2114.44918093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90529767 eV
energy without entropy = -373.91689756 energy(sigma->0) = -373.90916430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2564955E-03 (-0.8767455E-06)
number of electron 184.0000067 magnetization
augmentation part 5.9723677 magnetization
Broyden mixing:
rms(total) = 0.18827E-03 rms(broyden)= 0.18817E-03
rms(prec ) = 0.25270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
8.4047 5.6395 2.9939 2.6085 2.1241 1.6208 1.0632 1.0632 1.3947 1.1192
1.1192 1.1091 1.1091 1.0587 0.9689 0.9689 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.38295412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56675042
PAW double counting = 18397.00869255 -18252.04550002
entropy T*S EENTRO = 0.01159991
eigenvalues EBANDS = -2114.41497810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90555417 eV
energy without entropy = -373.91715407 energy(sigma->0) = -373.90942080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1168693E-03 (-0.4085275E-06)
number of electron 184.0000067 magnetization
augmentation part 5.9723578 magnetization
Broyden mixing:
rms(total) = 0.14466E-03 rms(broyden)= 0.14463E-03
rms(prec ) = 0.18295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
8.5177 5.8693 3.4449 2.5004 2.3561 1.5741 1.5741 1.0819 1.0819 1.3439
1.1709 1.1709 1.1215 1.1215 0.9889 0.9889 0.9258 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.39919581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56700047
PAW double counting = 18397.02288734 -18252.05976660
entropy T*S EENTRO = 0.01159993
eigenvalues EBANDS = -2114.39903157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90567104 eV
energy without entropy = -373.91727096 energy(sigma->0) = -373.90953768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6797061E-04 (-0.3060546E-06)
number of electron 184.0000067 magnetization
augmentation part 5.9723506 magnetization
Broyden mixing:
rms(total) = 0.91477E-04 rms(broyden)= 0.91417E-04
rms(prec ) = 0.11310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
8.5133 6.3169 3.8022 2.6014 2.4011 2.0466 1.3742 1.3742 1.0795 1.0795
1.1440 1.1440 1.2026 1.2026 0.9917 0.9917 0.9941 0.9941 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.41429941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56712754
PAW double counting = 18396.97881966 -18252.01567217
entropy T*S EENTRO = 0.01159993
eigenvalues EBANDS = -2114.38414975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90573901 eV
energy without entropy = -373.91733894 energy(sigma->0) = -373.90960565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2720815E-04 (-0.1509674E-06)
number of electron 184.0000067 magnetization
augmentation part 5.9723524 magnetization
Broyden mixing:
rms(total) = 0.73927E-04 rms(broyden)= 0.73903E-04
rms(prec ) = 0.86632E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0581
8.6338 6.5649 4.2431 2.6606 2.4642 1.9714 1.5063 1.5063 1.0852 1.0852
1.2371 1.2371 1.1058 1.1058 1.1046 1.1046 0.9869 0.9869 0.8797 0.8797
0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.41745903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56694710
PAW double counting = 18397.03291610 -18252.06973405
entropy T*S EENTRO = 0.01159994
eigenvalues EBANDS = -2114.38087148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90576621 eV
energy without entropy = -373.91736615 energy(sigma->0) = -373.90963286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1312266E-04 (-0.8370993E-07)
number of electron 184.0000067 magnetization
augmentation part 5.9723543 magnetization
Broyden mixing:
rms(total) = 0.50226E-04 rms(broyden)= 0.50189E-04
rms(prec ) = 0.59211E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0722
8.6421 6.7608 4.3840 2.6042 2.6042 2.0980 2.0980 1.3461 1.3461 1.0855
1.0855 1.1397 1.1397 1.2631 1.1419 1.1419 0.9860 0.9860 0.9578 0.9578
0.9102 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.42415547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56697516
PAW double counting = 18397.04730016 -18252.08411281
entropy T*S EENTRO = 0.01159995
eigenvalues EBANDS = -2114.37422152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90577934 eV
energy without entropy = -373.91737928 energy(sigma->0) = -373.90964599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9728543E-05 (-0.4393473E-07)
number of electron 184.0000067 magnetization
augmentation part 5.9723543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.10912960
-Hartree energ DENC = -21706.42904086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56706994
PAW double counting = 18397.08500700 -18252.12185667
entropy T*S EENTRO = 0.01159995
eigenvalues EBANDS = -2114.36940361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.90578906 eV
energy without entropy = -373.91738901 energy(sigma->0) = -373.90965571
--------------------------------------------------------------------------------------------------------
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 -57.4240 2 -57.3737 3 -57.9029 4 -57.8815 5 -57.4768
6 -58.0725 7 -92.8825 8 -93.3870 9 -92.9078 10 -93.7063
11 -92.8681 12 -93.3700 13 -93.8138 14 -93.3265 15 -92.9212
16 -92.9085 17 -79.2418 18 -79.4181 19 -80.3462 20 -80.1497
21 -79.2398 22 -80.1328 23 -80.4654 24 -80.3299 25 -72.0825
26 -72.3911 27 -72.4874 28 -72.1144 29 -72.5113 30 -72.4023
31 -41.6056 32 -41.4779 33 -43.2939 34 -41.1716 35 -41.1573
36 -41.2457 37 -41.7032 38 -41.7423 39 -41.6744 40 -44.6501
41 -44.5939 42 -40.1253 43 -40.0580 44 -39.4358 45 -40.8012
46 -39.5960 47 -39.8196 48 -42.9963 49 -43.0111 50 -39.9877
51 -42.6240 52 -41.9876 53 -41.9955 54 -43.0164 55 -40.8128
56 -40.4606 57 -40.0916 58 -41.7608 59 -41.7582 60 -41.6302
61 -44.7518 62 -44.7195 63 -39.9080 64 -39.9159 65 -39.9385
66 -39.8329 67 -39.7076 68 -39.9346 69 -43.2150 70 -43.1303
71 -43.1400 72 -43.1474
E-fermi : -4.2408 XC(G=0): -1.0276 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0401 2.00000
2 -24.9176 2.00000
3 -24.5335 2.00000
4 -24.3691 2.00000
5 -24.3595 2.00000
6 -23.9044 2.00000
7 -23.3726 2.00000
8 -23.2008 2.00000
9 -20.7100 2.00000
10 -20.5819 2.00000
11 -20.5341 2.00000
12 -20.1140 2.00000
13 -19.6619 2.00000
14 -18.6552 2.00000
15 -17.5818 2.00000
16 -17.1587 2.00000
17 -16.8586 2.00000
18 -16.6325 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
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13.524 17.983 0.001 0.004 -0.001 -0.005 -0.013 0.004
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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 4342.84972 4779.58423 6219.66263 559.38933 -562.62141 1046.80216
Hartree 6320.95899 6930.59987 8454.87025 530.85512 -495.19084 1055.30525
E(xc) -719.95391 -721.07255 -720.89962 -0.16352 -0.50441 -0.41320
Local -12642.86172-13708.66099-16650.61839 -1093.22491 1036.29922 -2107.60828
n-local -56.08197 -55.44126 -51.58832 -0.85438 4.38697 -0.63150
augment 9.84434 10.33594 8.84964 -0.20809 1.16050 -0.17981
Kinetic 2727.37570 2733.23451 2706.25274 17.02835 17.13605 6.15565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1061071 -18.6575029 -20.7083226 12.8219100 0.6660685 -0.5697320
in kB -0.9089877 -3.3214031 -3.6864894 2.2825526 0.1185733 -0.1014235
external PRESSURE = -2.6389601 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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-----------------------------------------------------------------------------------------------
0.339E+02 -.413E+02 -.334E+02 -.576E-12 -.142E-12 0.341E-12 -.339E+02 0.413E+02 0.333E+02 -.270E-03 -.108E-02 -.113E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.79845 10.49664 5.17405 -0.145604 -0.005441 -0.006091
8.37347 7.88830 4.45483 -0.021545 -0.017133 0.007330
4.46700 9.06879 3.69800 -0.028250 -0.011590 -0.033851
19.48292 12.92007 7.01308 0.960973 1.255099 0.841122
16.98721 11.80449 7.85932 -1.456347 -2.065627 -1.779923
17.51009 15.54328 7.00203 0.271394 -0.118250 -0.040962
8.39736 9.75221 4.54525 0.141077 0.135686 0.124114
5.40926 10.66427 3.96450 -0.030672 0.004736 0.011873
11.08389 10.73090 5.65893 -2.326397 -1.435311 0.737959
13.34716 9.21111 5.18611 1.480906 3.004330 1.853091
11.53335 8.34814 7.59216 -0.032620 -0.653881 -0.191336
18.36705 11.67971 6.53569 -4.245178 -1.204416 -1.405291
19.02253 14.60818 6.31054 -0.050684 -0.044287 -0.017475
18.75802 8.46503 6.24280 0.330715 -0.302464 -0.504174
16.78410 6.45601 5.19038 -0.206827 0.176308 -0.230987
16.65418 7.36289 8.14342 -0.488267 -0.064928 -0.635445
8.79569 10.38719 3.07158 -0.093642 -0.020854 -0.045448
9.52347 10.22242 5.65444 -0.612328 -0.087201 0.261751
6.14754 11.20606 2.56097 -0.094694 0.019598 -0.075176
4.34605 11.87348 4.38187 -0.200117 0.087426 0.030039
17.59300 11.78639 4.98639 1.445088 0.909519 0.433471
18.61453 10.05073 6.63653 1.200512 -0.298892 -0.170161
18.82005 14.34251 4.66863 0.245787 0.280253 -0.015416
20.39839 15.51692 6.51909 -0.037216 0.504139 0.100863
11.99336 9.34655 6.23670 -0.269638 -0.285726 -0.294756
10.70889 9.13565 8.87898 -0.061861 0.271326 0.037985
13.04298 11.29061 4.62283 4.529057 -2.171487 0.984087
17.36171 7.45269 6.51199 0.192814 0.320785 0.521538
17.73069 7.74044 9.40127 0.785776 -0.248304 0.465750
17.81840 5.20416 4.60746 -0.089805 0.029897 0.092052
6.46581 9.92213 6.05446 -0.040787 0.000545 0.012328
7.05586 11.50926 5.53628 -0.014436 -0.059026 -0.038886
8.04177 10.81929 2.61673 0.036048 -0.010795 -0.003597
8.21616 7.42436 5.43868 -0.016163 0.007050 0.043497
9.32376 7.50385 4.05509 0.007465 0.031964 -0.021470
7.57117 7.55046 3.78356 -0.026863 -0.063646 -0.045550
3.67057 9.19649 2.94849 0.000316 -0.025384 -0.002681
3.99951 8.72088 4.63347 0.006343 0.009994 -0.014443
5.13444 8.26715 3.34742 -0.007706 0.002898 -0.008190
5.58195 11.64940 1.90644 0.055572 -0.031427 0.050350
3.49629 11.61917 4.77494 0.054387 0.015531 -0.026725
11.54061 11.11095 4.30744 -1.840531 -0.064978 -1.146877
11.16465 11.90780 6.61146 -0.102034 -0.225105 0.157099
14.50710 8.78040 6.24080 -0.907388 0.479955 -1.300366
13.73242 8.55221 3.91642 -0.577721 -0.130174 -0.324477
10.60103 7.31349 7.01525 0.081348 0.055373 0.337598
12.78404 7.70192 8.14654 -0.259968 0.193426 -0.163528
9.76786 9.48710 8.69696 0.057984 -0.046650 0.037844
11.19675 9.76740 9.51755 -0.015483 -0.153064 -0.131885
14.43723 11.26346 4.73969 -3.022456 0.863815 0.341058
12.34976 11.77492 5.46363 4.250270 0.353281 -1.206926
19.03158 12.86875 8.05173 1.361450 0.420989 -0.386516
20.54253 12.66609 6.90453 0.236575 0.468685 0.229138
17.97014 12.49707 4.37292 -0.563631 -0.852490 1.131487
16.89210 11.90825 9.01829 0.461105 0.084615 -2.096628
17.25272 10.45342 7.57290 -2.588074 3.265678 1.477198
16.05884 12.33647 7.20306 1.851079 -1.881078 2.029903
17.48069 16.55827 6.55792 0.116587 -0.176765 0.023733
17.56266 15.67248 8.09597 0.034014 -0.046029 -0.036319
16.53524 15.07974 6.77422 0.226664 -0.139494 -0.023516
19.02380 15.08843 4.07585 -0.069149 -0.113317 0.093031
20.37560 16.14947 7.25936 0.077098 -0.043792 -0.195385
19.06638 8.37262 4.76543 -0.024503 -0.083476 0.274745
19.92972 8.05246 7.06685 -0.013091 -0.226637 -0.048963
15.52341 5.81751 5.67483 0.060646 0.009356 0.032635
16.52506 7.32631 3.99937 0.030645 -0.078201 0.092372
15.57247 8.36896 8.34888 -0.019240 -0.040924 -0.177649
16.10468 5.97675 8.28607 0.124470 0.062230 0.026017
17.87407 8.71412 9.64923 -0.003168 0.065432 0.104174
18.54577 7.16972 9.64474 -0.237263 0.207371 -0.099952
18.55451 5.42936 3.94669 0.092168 0.022398 -0.075881
18.09878 4.44187 5.21717 0.035013 -0.091444 0.025669
-----------------------------------------------------------------------------------
total drift: -0.004521 0.018966 -0.025696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -373.9057890650 eV
energy without entropy= -373.9173890135 energy(sigma->0) = -373.90965571
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.500 0.013 2.185
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.193
4 0.680 1.519 0.014 2.213
5 0.657 1.340 0.010 2.007
6 0.669 1.488 0.017 2.174
7 0.669 0.968 0.338 1.975
8 0.673 0.965 0.322 1.960
9 0.686 0.989 0.305 1.980
10 0.688 0.865 0.170 1.723
11 0.678 0.978 0.235 1.890
12 0.669 0.951 0.340 1.960
13 0.669 0.940 0.310 1.919
14 0.671 0.957 0.273 1.901
15 0.678 0.979 0.236 1.893
16 0.681 0.983 0.237 1.900
17 1.244 2.949 0.010 4.203
18 1.239 2.975 0.006 4.220
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.010 4.201
21 1.249 2.894 0.009 4.152
22 1.238 2.985 0.005 4.228
23 1.244 2.946 0.010 4.199
24 1.247 2.941 0.011 4.199
25 0.979 2.200 0.007 3.186
26 0.964 2.229 0.014 3.208
27 1.082 1.835 0.010 2.927
28 0.974 2.183 0.006 3.163
29 0.962 2.245 0.014 3.221
30 0.965 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 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 0.162 0.002 0.000 0.165
37 0.161 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 0.161
42 0.148 0.002 0.000 0.150
43 0.149 0.001 0.000 0.150
44 0.137 0.000 0.000 0.138
45 0.148 0.001 0.000 0.149
46 0.151 0.001 0.000 0.151
47 0.148 0.001 0.000 0.149
48 0.160 0.004 0.000 0.164
49 0.159 0.004 0.000 0.163
50 0.114 0.001 0.000 0.115
51 0.137 0.003 0.000 0.140
52 0.151 0.002 0.000 0.154
53 0.159 0.002 0.000 0.161
54 0.141 0.005 0.000 0.147
55 0.146 0.002 0.000 0.148
56 0.120 0.001 0.000 0.121
57 0.135 0.001 0.000 0.136
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.153 0.006 0.000 0.159
62 0.154 0.006 0.000 0.160
63 0.150 0.001 0.000 0.150
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.04 55.05 3.00 91.09
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 641.047
User time (sec): 571.213
System time (sec): 69.834
Elapsed time (sec): 642.088
Maximum memory used (kb): 1292212.
Average memory used (kb): N/A
Minor page faults: 345091
Major page faults: 0
Voluntary context switches: 11167