iterations/neb0_image08_iter55_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 09:35:05
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 0.347- 31 1.10 32 1.10 8 1.83 7 1.87
2 0.281 0.394 0.300- 34 1.10 35 1.10 36 1.11 7 1.87
3 0.151 0.453 0.249- 38 1.10 39 1.10 37 1.10 8 1.87
4 0.659 0.647 0.465- 52 1.11 53 1.12 12 1.85 13 1.92
5 0.579 0.579 0.547- 55 1.21 56 1.22 12 1.92
6 0.584 0.775 0.463- 60 1.11 59 1.11 58 1.11 13 1.95
7 0.280 0.487 0.306- 18 1.64 17 1.66 1 1.87 2 1.87
8 0.182 0.533 0.267- 20 1.67 19 1.68 1 1.83 3 1.87
9 0.364 0.532 0.378- 42 1.49 43 1.56 18 1.56 25 1.75
10 0.440 0.466 0.334- 44 1.61 25 1.77 27 2.09
11 0.385 0.413 0.504- 46 1.41 47 1.47 25 1.76 26 1.78
12 0.616 0.582 0.443- 22 1.63 21 1.83 4 1.85 5 1.92
13 0.638 0.731 0.419- 24 1.69 23 1.69 4 1.92 6 1.95
14 0.626 0.421 0.411- 63 1.43 64 1.50 22 1.71 28 1.73
15 0.556 0.324 0.341- 66 1.43 65 1.48 30 1.77 28 1.88
16 0.554 0.367 0.540- 68 1.48 67 1.53 29 1.66 28 1.73
17 0.294 0.516 0.206- 33 0.99 7 1.66
18 0.314 0.515 0.384- 9 1.56 7 1.64
19 0.206 0.562 0.174- 40 0.96 8 1.68
20 0.146 0.593 0.297- 41 0.97 8 1.67
21 0.580 0.594 0.347- 54 0.98 12 1.83
22 0.631 0.504 0.443- 12 1.63 14 1.71
23 0.629 0.719 0.309- 61 0.98 13 1.69
24 0.679 0.788 0.426- 62 0.99 13 1.69
25 0.394 0.460 0.407- 9 1.75 11 1.76 10 1.77
26 0.358 0.457 0.593- 48 1.00 49 1.00 11 1.78
27 0.424 0.557 0.274- 50 1.24 10 2.09
28 0.578 0.377 0.436- 14 1.73 16 1.73 15 1.88
29 0.589 0.385 0.622- 69 1.08 70 1.09 16 1.66
30 0.592 0.260 0.304- 72 0.99 71 1.00 15 1.77
31 0.217 0.496 0.406- 1 1.10
32 0.237 0.574 0.371- 1 1.10
33 0.270 0.541 0.176- 17 0.99
34 0.275 0.370 0.366- 2 1.10
35 0.312 0.374 0.274- 2 1.10
36 0.254 0.377 0.255- 2 1.11
37 0.124 0.460 0.199- 3 1.10
38 0.135 0.437 0.311- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.187 0.582 0.130- 19 0.96
41 0.118 0.579 0.322- 20 0.97
42 0.377 0.554 0.286- 9 1.49
43 0.375 0.591 0.442- 9 1.56
44 0.484 0.461 0.394- 10 1.61
45 0.448 0.402 0.251-
46 0.354 0.362 0.479- 11 1.41
47 0.426 0.387 0.544- 11 1.47
48 0.327 0.474 0.584- 26 1.00
49 0.374 0.487 0.636- 26 1.00
50 0.459 0.571 0.313- 27 1.24
51 0.386 0.597 0.294-
52 0.648 0.650 0.536- 4 1.11
53 0.696 0.649 0.469- 4 1.12
54 0.592 0.622 0.299- 21 0.98
55 0.586 0.613 0.613- 5 1.21
56 0.582 0.520 0.568- 5 1.22
57 0.539 0.598 0.503-
58 0.582 0.826 0.434- 6 1.11
59 0.584 0.784 0.536- 6 1.11
60 0.551 0.753 0.448- 6 1.11
61 0.632 0.756 0.265- 23 0.98
62 0.679 0.814 0.483- 24 0.99
63 0.634 0.416 0.317- 14 1.43
64 0.664 0.397 0.468- 14 1.50
65 0.516 0.291 0.376- 15 1.48
66 0.549 0.366 0.266- 15 1.43
67 0.518 0.418 0.558- 16 1.53
68 0.536 0.299 0.550- 16 1.48
69 0.594 0.436 0.643- 29 1.08
70 0.619 0.358 0.642- 29 1.09
71 0.616 0.272 0.260- 30 1.00
72 0.600 0.222 0.343- 30 0.99
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)
0.227066590 0.524649970 0.347080110
0.280652080 0.393654730 0.300279540
0.150585690 0.453291540 0.248874550
0.658914250 0.647275630 0.465484760
0.579283530 0.579476840 0.546909670
0.584246600 0.775433090 0.462708420
0.280273280 0.487204460 0.305766940
0.181593100 0.533186940 0.266884050
0.364241620 0.532395570 0.377668540
0.439979950 0.465539940 0.333738660
0.384500210 0.412681780 0.503862090
0.616456880 0.582408380 0.442825630
0.637938520 0.730955780 0.418911870
0.626447630 0.421442290 0.411311600
0.556483330 0.324211530 0.341378490
0.554386230 0.366875110 0.539575420
0.294146720 0.516219470 0.206172630
0.313638090 0.514639730 0.384210950
0.206384230 0.561545490 0.173940000
0.145943630 0.593489890 0.296738510
0.579801670 0.594064800 0.346778020
0.630638480 0.503643550 0.442541090
0.628685810 0.719142810 0.308947440
0.679406460 0.787652780 0.426470510
0.394042480 0.460314920 0.407322860
0.358400560 0.456781290 0.593049020
0.423767120 0.556594250 0.273831800
0.578492390 0.377169770 0.435536290
0.589041240 0.385256920 0.622459710
0.592054600 0.259585200 0.303504960
0.217059990 0.496028400 0.406208280
0.237388770 0.574343680 0.370619560
0.269785380 0.540659520 0.175892000
0.275233720 0.370160720 0.365951800
0.312447120 0.374359990 0.273532590
0.253892790 0.376591940 0.254837350
0.124066100 0.459927850 0.199017200
0.135058740 0.436732900 0.311489860
0.172535520 0.412762580 0.225942320
0.187456270 0.582482260 0.130140100
0.117973010 0.578977850 0.322094670
0.376906000 0.553856950 0.285758210
0.374891660 0.591348150 0.441866010
0.484168290 0.460674910 0.394046600
0.448150990 0.401653850 0.251467090
0.354160220 0.362414880 0.479356140
0.425878230 0.386741310 0.543716130
0.327467320 0.474123990 0.583881240
0.374098040 0.486952280 0.635983490
0.458727110 0.571191560 0.313129420
0.386114050 0.596889730 0.294052700
0.647769500 0.650142550 0.536126180
0.696101030 0.649452920 0.468875950
0.592170660 0.622335900 0.299240200
0.585770020 0.613105350 0.613008750
0.581758050 0.520398070 0.567711730
0.539198380 0.598063180 0.503381830
0.581787500 0.826457380 0.433640460
0.584347900 0.783586610 0.536009270
0.551324260 0.752793200 0.447511130
0.631962500 0.755542010 0.265407340
0.679073650 0.813637990 0.482889510
0.633759420 0.416397290 0.317154450
0.664095710 0.397130800 0.468082900
0.515989910 0.291217830 0.376256680
0.548944900 0.366012410 0.265838950
0.517734170 0.418498300 0.557855060
0.535561230 0.298818000 0.549859610
0.594323660 0.436422580 0.642888750
0.619050440 0.358219830 0.641942240
0.615601660 0.271889260 0.259590130
0.600401050 0.221521730 0.342790010
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)
0.22706659 0.52464997 0.34708011
0.28065208 0.39365473 0.30027954
0.15058569 0.45329154 0.24887455
0.65891425 0.64727563 0.46548476
0.57928353 0.57947684 0.54690967
0.58424660 0.77543309 0.46270842
0.28027328 0.48720446 0.30576694
0.18159310 0.53318694 0.26688405
0.36424162 0.53239557 0.37766854
0.43997995 0.46553994 0.33373866
0.38450021 0.41268178 0.50386209
0.61645688 0.58240838 0.44282563
0.63793852 0.73095578 0.41891187
0.62644763 0.42144229 0.41131160
0.55648333 0.32421153 0.34137849
0.55438623 0.36687511 0.53957542
0.29414672 0.51621947 0.20617263
0.31363809 0.51463973 0.38421095
0.20638423 0.56154549 0.17394000
0.14594363 0.59348989 0.29673851
0.57980167 0.59406480 0.34677802
0.63063848 0.50364355 0.44254109
0.62868581 0.71914281 0.30894744
0.67940646 0.78765278 0.42647051
0.39404248 0.46031492 0.40732286
0.35840056 0.45678129 0.59304902
0.42376712 0.55659425 0.27383180
0.57849239 0.37716977 0.43553629
0.58904124 0.38525692 0.62245971
0.59205460 0.25958520 0.30350496
0.21705999 0.49602840 0.40620828
0.23738877 0.57434368 0.37061956
0.26978538 0.54065952 0.17589200
0.27523372 0.37016072 0.36595180
0.31244712 0.37435999 0.27353259
0.25389279 0.37659194 0.25483735
0.12406610 0.45992785 0.19901720
0.13505874 0.43673290 0.31148986
0.17253552 0.41276258 0.22594232
0.18745627 0.58248226 0.13014010
0.11797301 0.57897785 0.32209467
0.37690600 0.55385695 0.28575821
0.37489166 0.59134815 0.44186601
0.48416829 0.46067491 0.39404660
0.44815099 0.40165385 0.25146709
0.35416022 0.36241488 0.47935614
0.42587823 0.38674131 0.54371613
0.32746732 0.47412399 0.58388124
0.37409804 0.48695228 0.63598349
0.45872711 0.57119156 0.31312942
0.38611405 0.59688973 0.29405270
0.64776950 0.65014255 0.53612618
0.69610103 0.64945292 0.46887595
0.59217066 0.62233590 0.29924020
0.58577002 0.61310535 0.61300875
0.58175805 0.52039807 0.56771173
0.53919838 0.59806318 0.50338183
0.58178750 0.82645738 0.43364046
0.58434790 0.78358661 0.53600927
0.55132426 0.75279320 0.44751113
0.63196250 0.75554201 0.26540734
0.67907365 0.81363799 0.48288951
0.63375942 0.41639729 0.31715445
0.66409571 0.39713080 0.46808290
0.51598991 0.29121783 0.37625668
0.54894490 0.36601241 0.26583895
0.51773417 0.41849830 0.55785506
0.53556123 0.29881800 0.54985961
0.59432366 0.43642258 0.64288875
0.61905044 0.35821983 0.64194224
0.61560166 0.27188926 0.25959013
0.60040105 0.22152173 0.34279001
position of ions in cartesian coordinates (Angst):
6.81199770 10.49299940 5.20620165
8.41956240 7.87309460 4.50419310
4.51757070 9.06583080 3.73311825
19.76742750 12.94551260 6.98227140
17.37850590 11.58953680 8.20364505
17.52739800 15.50866180 6.94062630
8.40819840 9.74408920 4.58650410
5.44779300 10.66373880 4.00326075
10.92724860 10.64791140 5.66502810
13.19939850 9.31079880 5.00607990
11.53500630 8.25363560 7.55793135
18.49370640 11.64816760 6.64238445
19.13815560 14.61911560 6.28367805
18.79342890 8.42884580 6.16967400
16.69449990 6.48423060 5.12067735
16.63158690 7.33750220 8.09363130
8.82440160 10.32438940 3.09258945
9.40914270 10.29279460 5.76316425
6.19152690 11.23090980 2.60910000
4.37830890 11.86979780 4.45107765
17.39405010 11.88129600 5.20167030
18.91915440 10.07287100 6.63811635
18.86057430 14.38285620 4.63421160
20.38219380 15.75305560 6.39705765
11.82127440 9.20629840 6.10984290
10.75201680 9.13562580 8.89573530
12.71301360 11.13188500 4.10747700
17.35477170 7.54339540 6.53304435
17.67123720 7.70513840 9.33689565
17.76163800 5.19170400 4.55257440
6.51179970 9.92056800 6.09312420
7.12166310 11.48687360 5.55929340
8.09356140 10.81319040 2.63838000
8.25701160 7.40321440 5.48927700
9.37341360 7.48719980 4.10298885
7.61678370 7.53183880 3.82256025
3.72198300 9.19855700 2.98525800
4.05176220 8.73465800 4.67234790
5.17606560 8.25525160 3.38913480
5.62368810 11.64964520 1.95210150
3.53919030 11.57955700 4.83142005
11.30718000 11.07713900 4.28637315
11.24674980 11.82696300 6.62799015
14.52504870 9.21349820 5.91069900
13.44452970 8.03307700 3.77200635
10.62480660 7.24829760 7.19034210
12.77634690 7.73482620 8.15574195
9.82401960 9.48247980 8.75821860
11.22294120 9.73904560 9.53975235
13.76181330 11.42383120 4.69694130
11.58342150 11.93779460 4.41079050
19.43308500 13.00285100 8.04189270
20.88303090 12.98905840 7.03313925
17.76511980 12.44671800 4.48860300
17.57310060 12.26210700 9.19513125
17.45274150 10.40796140 8.51567595
16.17595140 11.96126360 7.55072745
17.45362500 16.52914760 6.50460690
17.53043700 15.67173220 8.04013905
16.53972780 15.05586400 6.71266695
18.95887500 15.11084020 3.98111010
20.37220950 16.27275980 7.24334265
19.01278260 8.32794580 4.75731675
19.92287130 7.94261600 7.02124350
15.47969730 5.82435660 5.64385020
16.46834700 7.32024820 3.98758425
15.53202510 8.36996600 8.36782590
16.06683690 5.97636000 8.24789415
17.82970980 8.72845160 9.64333125
18.57151320 7.16439660 9.62913360
18.46804980 5.43778520 3.89385195
18.01203150 4.43043460 5.14185015
--------------------------------------------------------------------------------------------------------
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 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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 2409
Maximum index for augmentation-charges 1421 (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) : 0.1424539E+04 (-0.4403185E+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 = 15029.82605316
-Hartree energ DENC = -20587.23064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.12684451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06480626
eigenvalues EBANDS = -1085.96815967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1424.53924366 eV
energy without entropy = 1424.60404993 energy(sigma->0) = 1424.56084575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1197303E+04 (-0.1124327E+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 = 15029.82605316
-Hartree energ DENC = -20587.23064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.12684451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04061124
eigenvalues EBANDS = -2283.37648500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.23633584 eV
energy without entropy = 227.19572460 energy(sigma->0) = 227.22279876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5754021E+03 (-0.5703964E+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 = 15029.82605316
-Hartree energ DENC = -20587.23064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.12684451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2858.74961784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.16581244 eV
energy without entropy = -348.17740825 energy(sigma->0) = -348.16967771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7039326E+02 (-0.6997090E+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 = 15029.82605316
-Hartree energ DENC = -20587.23064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.12684451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2929.14287584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.55907044 eV
energy without entropy = -418.57066625 energy(sigma->0) = -418.56293571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1803144E+01 (-0.1798846E+01)
number of electron 184.0000065 magnetization
augmentation part 8.1176556 magnetization
Broyden mixing:
rms(total) = 0.41484E+01 rms(broyden)= 0.41459E+01
rms(prec ) = 0.43078E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -20587.23064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.12684451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2930.94601997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.36221457 eV
energy without entropy = -420.37381038 energy(sigma->0) = -420.36607984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4358283E+02 (-0.1476553E+02)
number of electron 184.0000050 magnetization
augmentation part 6.1384904 magnetization
Broyden mixing:
rms(total) = 0.20211E+01 rms(broyden)= 0.20203E+01
rms(prec ) = 0.20569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21005.27753983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.63752608
PAW double counting = 9850.45785836 -9704.65898701
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2489.01760036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.77938818 eV
energy without entropy = -376.79098400 energy(sigma->0) = -376.78325346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2980804E+01 (-0.1098500E+01)
number of electron 184.0000048 magnetization
augmentation part 5.9193725 magnetization
Broyden mixing:
rms(total) = 0.10211E+01 rms(broyden)= 0.10209E+01
rms(prec ) = 0.10461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.2706 1.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21127.08976997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.43753677
PAW double counting = 14207.80486735 -14062.45049895
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2370.58007392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.79858416 eV
energy without entropy = -373.81017997 energy(sigma->0) = -373.80244943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1404379E+01 (-0.1886387E+00)
number of electron 184.0000050 magnetization
augmentation part 5.9880398 magnetization
Broyden mixing:
rms(total) = 0.41123E+00 rms(broyden)= 0.41119E+00
rms(prec ) = 0.42910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
2.2865 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21203.19637408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.46436780
PAW double counting = 16382.37565937 -16237.19822739
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2296.91898537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.39420511 eV
energy without entropy = -372.40580092 energy(sigma->0) = -372.39807038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5092082E+00 (-0.5765674E-01)
number of electron 184.0000050 magnetization
augmentation part 5.9593247 magnetization
Broyden mixing:
rms(total) = 0.93385E-01 rms(broyden)= 0.93329E-01
rms(prec ) = 0.11224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
2.2707 1.0272 1.0272 1.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21284.76989491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39592554
PAW double counting = 17900.65930007 -17755.70708801
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2218.54259417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.88499694 eV
energy without entropy = -371.89659275 energy(sigma->0) = -371.88886221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5156144E-01 (-0.7939902E-02)
number of electron 184.0000049 magnetization
augmentation part 5.9533784 magnetization
Broyden mixing:
rms(total) = 0.62193E-01 rms(broyden)= 0.62179E-01
rms(prec ) = 0.78832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.2022 1.0847 1.0847 0.8818 1.7237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21305.49682080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.84875632
PAW double counting = 17914.14198387 -17769.13628583
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2198.27042362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.83343549 eV
energy without entropy = -371.84503130 energy(sigma->0) = -371.83730076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3039127E-01 (-0.2681955E-02)
number of electron 184.0000049 magnetization
augmentation part 5.9499604 magnetization
Broyden mixing:
rms(total) = 0.36605E-01 rms(broyden)= 0.36597E-01
rms(prec ) = 0.52195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.3166 2.3166 0.9862 0.9862 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21325.34606529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.20337423
PAW double counting = 17905.92736523 -17760.85862265
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2178.80845030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.80304422 eV
energy without entropy = -371.81464003 energy(sigma->0) = -371.80690949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1483867E-01 (-0.1367156E-02)
number of electron 184.0000049 magnetization
augmentation part 5.9480787 magnetization
Broyden mixing:
rms(total) = 0.19253E-01 rms(broyden)= 0.19248E-01
rms(prec ) = 0.32675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.8965 2.5076 1.1242 1.1242 0.9966 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21345.23711523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.51249404
PAW double counting = 17878.71236619 -17733.59858964
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2159.25671548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.78820555 eV
energy without entropy = -371.79980136 energy(sigma->0) = -371.79207082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1901418E-03 (-0.1092413E-02)
number of electron 184.0000049 magnetization
augmentation part 5.9476403 magnetization
Broyden mixing:
rms(total) = 0.13882E-01 rms(broyden)= 0.13878E-01
rms(prec ) = 0.22078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
3.1483 2.5477 1.2553 0.9556 1.1373 1.1373 1.0687 1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21363.45173318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.74960496
PAW double counting = 17856.90007631 -17711.75320860
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2141.31248974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.78839569 eV
energy without entropy = -371.79999150 energy(sigma->0) = -371.79226096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1272056E-01 (-0.7111973E-03)
number of electron 184.0000049 magnetization
augmentation part 5.9454264 magnetization
Broyden mixing:
rms(total) = 0.89636E-02 rms(broyden)= 0.89583E-02
rms(prec ) = 0.13998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
4.1263 2.5756 2.0692 1.0125 1.0125 1.1916 1.0517 1.0517 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21375.77226697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.84836013
PAW double counting = 17837.89810214 -17692.74650680
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2129.10815932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.80111625 eV
energy without entropy = -371.81271206 energy(sigma->0) = -371.80498152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9980125E-02 (-0.3440842E-03)
number of electron 184.0000049 magnetization
augmentation part 5.9450985 magnetization
Broyden mixing:
rms(total) = 0.59546E-02 rms(broyden)= 0.59519E-02
rms(prec ) = 0.83247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
5.0722 2.5106 2.5106 1.0667 1.0667 1.0608 1.0608 1.0437 1.0437 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21385.93071158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91428595
PAW double counting = 17827.76857219 -17682.61004195
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2119.03255555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.81109637 eV
energy without entropy = -371.82269218 energy(sigma->0) = -371.81496164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8192408E-02 (-0.1539537E-03)
number of electron 184.0000049 magnetization
augmentation part 5.9452151 magnetization
Broyden mixing:
rms(total) = 0.45005E-02 rms(broyden)= 0.44972E-02
rms(prec ) = 0.58462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
5.5435 2.6822 2.4652 1.0444 1.0444 1.1954 1.1954 1.0359 1.0323 1.0323
0.7049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21390.15719716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.93567369
PAW double counting = 17832.62924223 -17687.47010935
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2114.83625276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.81928878 eV
energy without entropy = -371.83088459 energy(sigma->0) = -371.82315405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6990977E-02 (-0.3355776E-04)
number of electron 184.0000049 magnetization
augmentation part 5.9455481 magnetization
Broyden mixing:
rms(total) = 0.29022E-02 rms(broyden)= 0.29015E-02
rms(prec ) = 0.39189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7860
6.2095 2.7924 2.4693 1.7791 1.0460 1.0460 1.1579 1.1579 1.0136 1.0136
0.9446 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21391.64348704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.92815955
PAW double counting = 17837.33175971 -17692.17131602
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.35075052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.82627976 eV
energy without entropy = -371.83787557 energy(sigma->0) = -371.83014503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5960879E-02 (-0.3099387E-04)
number of electron 184.0000049 magnetization
augmentation part 5.9454646 magnetization
Broyden mixing:
rms(total) = 0.19370E-02 rms(broyden)= 0.19366E-02
rms(prec ) = 0.26141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
6.8931 3.1947 2.2385 2.2385 1.0243 1.0243 1.1095 1.1095 1.1709 1.1709
0.9655 0.9655 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21392.74141346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.92316217
PAW double counting = 17841.89598370 -17696.73470360
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.25462401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.83224064 eV
energy without entropy = -371.84383645 energy(sigma->0) = -371.83610591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3939500E-02 (-0.2175640E-04)
number of electron 184.0000049 magnetization
augmentation part 5.9451296 magnetization
Broyden mixing:
rms(total) = 0.12740E-02 rms(broyden)= 0.12736E-02
rms(prec ) = 0.16936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8654
7.2218 3.5887 2.4161 2.4161 1.1064 1.1064 1.2272 1.2272 1.0523 1.0523
0.9744 0.9744 0.9664 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.30293965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91665113
PAW double counting = 17843.25175169 -17698.09041299
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.69058487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.83618014 eV
energy without entropy = -371.84777595 energy(sigma->0) = -371.84004541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2123877E-02 (-0.9933970E-05)
number of electron 184.0000049 magnetization
augmentation part 5.9451437 magnetization
Broyden mixing:
rms(total) = 0.77110E-03 rms(broyden)= 0.77077E-03
rms(prec ) = 0.10567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
7.5470 3.9917 2.4332 2.4332 1.2631 1.2631 1.0367 1.0367 1.1556 1.1556
1.1606 0.9737 0.9737 0.9503 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.54690337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91290864
PAW double counting = 17843.79175893 -17698.63024191
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.44518088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.83830401 eV
energy without entropy = -371.84989982 energy(sigma->0) = -371.84216928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1011313E-02 (-0.3482766E-05)
number of electron 184.0000049 magnetization
augmentation part 5.9451498 magnetization
Broyden mixing:
rms(total) = 0.57165E-03 rms(broyden)= 0.57146E-03
rms(prec ) = 0.76379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.8409 4.6207 2.6467 2.6467 1.8744 1.1537 1.1537 1.3246 1.0193 1.0193
1.0826 1.0826 0.9752 0.9752 1.0090 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.67947487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91150583
PAW double counting = 17843.39135724 -17698.23006814
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.31198994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.83931533 eV
energy without entropy = -371.85091114 energy(sigma->0) = -371.84318060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9201163E-03 (-0.4597464E-05)
number of electron 184.0000049 magnetization
augmentation part 5.9451661 magnetization
Broyden mixing:
rms(total) = 0.30731E-03 rms(broyden)= 0.30715E-03
rms(prec ) = 0.40647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
8.1894 5.1293 2.7139 2.5812 2.0661 1.1825 1.1825 1.1933 1.1933 1.0120
1.0120 1.0323 1.0323 1.0157 1.0157 0.9149 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.76445359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91052815
PAW double counting = 17841.95733655 -17696.79603056
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.22697055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84023544 eV
energy without entropy = -371.85183125 energy(sigma->0) = -371.84410071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1666759E-03 (-0.3951969E-06)
number of electron 184.0000049 magnetization
augmentation part 5.9451339 magnetization
Broyden mixing:
rms(total) = 0.22966E-03 rms(broyden)= 0.22958E-03
rms(prec ) = 0.30642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9775
8.3131 5.3913 3.0628 2.5549 2.2038 1.1546 1.1546 1.3724 1.3724 1.0120
1.0120 1.1903 1.0873 1.0873 0.9501 0.9501 0.9295 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.80366001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91071143
PAW double counting = 17842.15183103 -17696.99070991
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.18792923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84040212 eV
energy without entropy = -371.85199793 energy(sigma->0) = -371.84426739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1813656E-03 (-0.5889272E-06)
number of electron 184.0000049 magnetization
augmentation part 5.9451128 magnetization
Broyden mixing:
rms(total) = 0.17090E-03 rms(broyden)= 0.17082E-03
rms(prec ) = 0.20924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9735
8.4811 5.7764 3.1989 2.5149 2.2709 1.6463 1.1614 1.1614 1.3335 1.3335
1.0097 1.0097 1.0567 1.0567 0.9852 0.9852 0.9267 0.8156 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.83433308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91087654
PAW double counting = 17841.98050000 -17696.81938919
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.15759231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84058348 eV
energy without entropy = -371.85217929 energy(sigma->0) = -371.84444875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5293798E-04 (-0.2240392E-06)
number of electron 184.0000049 magnetization
augmentation part 5.9451137 magnetization
Broyden mixing:
rms(total) = 0.16946E-03 rms(broyden)= 0.16941E-03
rms(prec ) = 0.19345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9673
8.5071 5.9112 3.3760 2.4307 2.4307 1.8920 1.1748 1.1748 1.2400 1.2400
1.0272 1.0272 1.1698 1.1698 0.9456 0.9456 1.0142 1.0142 0.7907 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.84313663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91068874
PAW double counting = 17842.07472539 -17696.91359944
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.14866904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84063642 eV
energy without entropy = -371.85223223 energy(sigma->0) = -371.84450169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3781042E-04 (-0.1372593E-06)
number of electron 184.0000049 magnetization
augmentation part 5.9451148 magnetization
Broyden mixing:
rms(total) = 0.71403E-04 rms(broyden)= 0.71345E-04
rms(prec ) = 0.93067E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
8.6655 6.3543 3.9650 2.6003 2.3652 2.2077 1.2136 1.2136 1.2511 1.2511
1.0266 1.0266 1.2149 1.2149 1.0790 1.0790 0.9605 0.9605 0.9252 0.7932
0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.85000660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91071122
PAW double counting = 17842.07201746 -17696.91084005
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.14191083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84067423 eV
energy without entropy = -371.85227004 energy(sigma->0) = -371.84453950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2601283E-04 (-0.1343685E-06)
number of electron 184.0000049 magnetization
augmentation part 5.9451156 magnetization
Broyden mixing:
rms(total) = 0.93450E-04 rms(broyden)= 0.93406E-04
rms(prec ) = 0.10247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
8.6772 6.5717 4.1777 2.7255 2.3768 2.2029 1.1962 1.1962 1.2219 1.2219
1.2919 1.2919 1.0206 1.0206 1.0609 1.0609 0.9775 0.9775 0.9136 0.9136
0.7874 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.85678128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91065038
PAW double counting = 17842.06416416 -17696.90295506
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.13513301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84070024 eV
energy without entropy = -371.85229605 energy(sigma->0) = -371.84456551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7891063E-05 (-0.3936437E-07)
number of electron 184.0000049 magnetization
augmentation part 5.9451156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15029.82605316
-Hartree energ DENC = -21393.85870434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.91062072
PAW double counting = 17842.11117719 -17696.94997038
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2111.13318588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84070814 eV
energy without entropy = -371.85230395 energy(sigma->0) = -371.84457341
--------------------------------------------------------------------------------------------------------
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 -57.4583 2 -57.5524 3 -57.9692 4 -58.1221 5 -58.1630
6 -57.8721 7 -93.1349 8 -93.4188 9 -93.2864 10 -94.0222
11 -92.9739 12 -93.5257 13 -93.7847 14 -93.2601 15 -93.2918
16 -92.7764 17 -79.4828 18 -80.0192 19 -80.4358 20 -80.1415
21 -79.2196 22 -79.5891 23 -80.0811 24 -80.1547 25 -72.1876
26 -72.1641 27 -71.8311 28 -72.1053 29 -72.4601 30 -72.5084
31 -41.7487 32 -41.6189 33 -43.4221 34 -41.2795 35 -41.2433
36 -41.3355 37 -41.7790 38 -41.8409 39 -41.7611 40 -44.8284
41 -44.6372 42 -42.9028 43 -39.5725 44 -39.9045 45 -39.5819
46 -40.3535 47 -40.1904 48 -42.9995 49 -43.0202 50 -40.8381
51 -43.1586 52 -42.0739 53 -41.9471 54 -43.2455 55 -40.8210
56 -40.7109 57 -40.1190 58 -41.4579 59 -41.4185 60 -41.3269
61 -44.3383 62 -44.3397 63 -40.5363 64 -39.7072 65 -40.3774
66 -40.6169 67 -39.3816 68 -40.0574 69 -42.6196 70 -42.5185
71 -43.4105 72 -43.4558
E-fermi : -3.5001 XC(G=0): -1.0403 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9974 2.00000
2 -24.6192 2.00000
3 -24.6100 2.00000
4 -24.4040 2.00000
5 -24.1213 2.00000
6 -23.7640 2.00000
7 -23.6535 2.00000
8 -23.0546 2.00000
9 -20.6700 2.00000
10 -20.4086 2.00000
11 -20.3279 2.00000
12 -19.9841 2.00000
13 -19.4650 2.00000
14 -18.7044 2.00000
15 -17.3249 2.00000
16 -17.2870 2.00000
17 -16.7550 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
10.174 13.529 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.529 17.989 0.001 0.004 -0.001 -0.004 -0.013 0.002
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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 4255.08785 4500.60067 6274.12509 504.70187 -644.75208 1125.45135
Hartree 6228.30677 6685.57883 8479.97975 460.02561 -521.62803 1072.05036
E(xc) -718.49327 -719.08353 -718.87396 -0.15316 -0.37718 -0.09800
Local -12463.37969-13185.23149-16723.85248 -962.15197 1135.74136 -2191.01421
n-local -54.15639 -55.65501 -56.05801 1.82358 -1.01673 4.20062
augment 9.80841 10.41925 8.76200 -0.40618 1.66423 -0.83841
Kinetic 2723.38451 2719.99293 2698.02577 6.52927 26.43105 -18.63889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6790709 -30.6155996 -25.1290968 10.3690170 -3.9373803 -8.8871787
in kB -1.1890062 -5.4501800 -4.4734744 1.8458893 -0.7009313 -1.5820929
external PRESSURE = -3.7042202 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)
-----------------------------------------------------------------------------------
6.81200 10.49300 5.20620 0.106385 -0.191465 -0.131181
8.41956 7.87309 4.50419 -0.033210 -0.074753 0.009927
4.51757 9.06583 3.73312 -0.052319 0.053210 -0.109205
19.76743 12.94551 6.98227 -0.430097 1.365843 0.407695
17.37851 11.58954 8.20365 -2.347674 0.240109 -0.097415
17.52740 15.50866 6.94063 0.161409 -0.132134 0.387282
8.40820 9.74409 4.58650 -0.813754 -0.329995 -0.356213
5.44779 10.66374 4.00326 -0.312970 0.288309 -0.039656
10.92725 10.64791 5.66503 2.010362 1.181258 2.407297
13.19940 9.31080 5.00608 0.288735 0.285410 -1.194132
11.53501 8.25364 7.55793 0.010811 2.131420 1.291782
18.49371 11.64817 6.64238 -2.333769 -0.816093 -1.086244
19.13816 14.61912 6.28368 -0.536095 0.892760 -0.813678
18.79343 8.42885 6.16967 0.403097 1.442199 2.009730
16.69450 6.48423 5.12068 1.564792 -0.489028 1.704410
16.63159 7.33750 8.09363 -1.389531 0.794614 -0.499761
8.82440 10.32439 3.09259 -0.311419 0.199771 -0.035518
9.40914 10.29279 5.76316 -2.520710 -0.773557 0.621331
6.19153 11.23091 2.60910 0.100965 -0.194747 0.243646
4.37831 11.86980 4.45108 0.099521 -0.069702 -0.185142
17.39405 11.88130 5.20167 1.858597 -0.045193 2.025237
18.91915 10.07287 6.63812 0.271149 -1.472408 -1.011232
18.86057 14.38286 4.63421 0.414314 0.156340 0.004283
20.38219 15.75306 6.39706 -0.278907 0.198136 0.933261
11.82127 9.20630 6.10984 0.914096 0.162199 -0.801849
10.75202 9.13563 8.89574 0.614040 -1.159763 -1.264446
12.71301 11.13189 4.10748 7.227415 -0.712862 3.035883
17.35477 7.54340 6.53304 -0.743229 -1.083572 -1.918734
17.67124 7.70514 9.33690 3.808853 1.118316 3.004490
17.76164 5.19170 4.55257 -1.656319 1.487296 0.310425
6.51180 9.92057 6.09312 -0.149998 -0.053340 0.110662
7.12166 11.48687 5.55929 -0.076926 0.136922 0.025285
8.09356 10.81319 2.63838 0.272982 -0.194854 0.212665
8.25701 7.40321 5.48928 0.000586 0.063191 -0.080866
9.37341 7.48720 4.10299 -0.092316 0.101510 0.034525
7.61678 7.53184 3.82256 0.138830 0.030001 0.105378
3.72198 9.19856 2.98526 -0.043459 -0.062454 -0.022998
4.05176 8.73466 4.67235 -0.051169 -0.036206 0.045044
5.17607 8.25525 3.38913 0.021999 0.015661 -0.020993
5.62369 11.64965 1.95210 -0.171186 0.158271 -0.240906
3.53919 11.57956 4.83142 -0.190106 -0.002526 0.070196
11.30718 11.07714 4.28637 -3.811380 -0.365866 -1.261147
11.24675 11.82696 6.62799 -0.166788 -0.734548 -0.549443
14.52505 9.21350 5.91070 -1.052291 0.355590 -0.994247
13.44453 8.03308 3.77201 -0.589841 1.936325 1.699732
10.62481 7.24830 7.19034 -1.079625 -1.355543 -0.353753
12.77635 7.73483 8.15574 0.388159 -0.115592 -0.161567
9.82402 9.48248 8.75822 -0.840932 0.179175 -0.191228
11.22294 9.73905 9.53975 0.671120 0.349121 0.350869
13.76181 11.42383 4.69694 -2.065288 -0.323133 -2.185254
11.58342 11.93779 4.41079 1.548884 -0.863296 -0.093778
19.43309 13.00285 8.04189 0.438933 0.238232 0.046581
20.88303 12.98906 7.03314 -0.646130 -0.476025 -0.617396
17.76512 12.44672 4.48860 0.017906 -0.030655 0.417841
17.57310 12.26211 9.19513 -0.597180 -1.337922 -2.405678
17.45274 10.40796 8.51568 -0.829772 2.864929 -0.649543
16.17595 11.96126 7.55073 3.187531 -1.386532 2.517093
17.45362 16.52915 6.50461 0.371848 -0.291153 -0.061622
17.53044 15.67173 8.04014 0.107829 -0.129957 -0.201572
16.53973 15.05586 6.71267 0.501369 -0.299892 -0.050866
18.95888 15.11084 3.98111 -0.028865 -0.361546 0.658033
20.37221 16.27276 7.24334 0.062158 -0.447269 -0.892065
19.01278 8.32795 4.75732 0.194362 -0.126985 -1.107350
19.92287 7.94262 7.02124 0.026726 -0.290581 -0.283748
15.47970 5.82436 5.64385 -0.155971 0.036175 0.123651
16.46835 7.32025 3.98758 -0.192232 0.710524 -0.896439
15.53203 8.36997 8.36783 0.251136 -0.450555 -0.359597
16.06684 5.97636 8.24789 0.057598 -0.228787 -0.126300
17.82971 8.72845 9.64333 -0.513291 -2.045546 -0.618046
18.57151 7.16440 9.62913 -2.083407 1.044928 -0.832205
18.46805 5.43779 3.89385 0.747777 0.085538 -0.557910
18.01203 4.43043 5.14185 0.325884 -0.747250 0.546693
-----------------------------------------------------------------------------------
total drift: -0.000223 -0.029420 0.015275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -371.8407081353 eV
energy without entropy= -371.8523039461 energy(sigma->0) = -371.84457341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.514 0.014 2.202
2 0.671 1.498 0.017 2.185
3 0.672 1.507 0.017 2.196
4 0.672 1.466 0.013 2.151
5 0.658 1.312 0.010 1.981
6 0.668 1.466 0.017 2.151
7 0.672 0.974 0.340 1.986
8 0.675 0.969 0.321 1.965
9 0.681 0.983 0.339 2.003
10 0.675 0.786 0.154 1.614
11 0.684 0.985 0.227 1.895
12 0.661 0.895 0.290 1.846
13 0.666 0.903 0.284 1.853
14 0.675 0.950 0.256 1.881
15 0.683 0.950 0.198 1.832
16 0.682 1.006 0.264 1.952
17 1.244 2.943 0.010 4.197
18 1.249 3.002 0.007 4.258
19 1.242 2.954 0.010 4.207
20 1.246 2.942 0.011 4.199
21 1.252 2.876 0.009 4.137
22 1.236 2.956 0.004 4.196
23 1.240 2.940 0.009 4.189
24 1.249 2.917 0.010 4.176
25 0.976 2.179 0.006 3.162
26 0.963 2.233 0.014 3.210
27 1.072 1.888 0.008 2.968
28 0.975 2.165 0.006 3.145
29 0.963 2.196 0.011 3.170
30 0.963 2.242 0.015 3.220
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.162
33 0.145 0.006 0.000 0.151
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.156 0.006 0.000 0.163
41 0.156 0.006 0.000 0.163
42 0.152 0.003 0.000 0.155
43 0.145 0.001 0.000 0.146
44 0.137 0.000 0.000 0.137
45 0.123 0.000 0.000 0.124
46 0.163 0.001 0.000 0.164
47 0.153 0.001 0.000 0.153
48 0.166 0.004 0.000 0.171
49 0.165 0.004 0.000 0.170
50 0.125 0.002 0.000 0.127
51 0.109 0.003 0.000 0.112
52 0.158 0.002 0.000 0.161
53 0.153 0.002 0.000 0.155
54 0.150 0.006 0.000 0.156
55 0.142 0.001 0.000 0.143
56 0.141 0.001 0.000 0.142
57 0.119 0.001 0.000 0.119
58 0.159 0.002 0.000 0.161
59 0.160 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.150 0.005 0.000 0.155
62 0.149 0.005 0.000 0.154
63 0.159 0.001 0.000 0.160
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.158 0.001 0.000 0.159
67 0.148 0.001 0.000 0.148
68 0.153 0.001 0.000 0.153
69 0.146 0.003 0.000 0.149
70 0.144 0.003 0.000 0.147
71 0.166 0.004 0.000 0.171
72 0.167 0.004 0.000 0.172
--------------------------------------------------
tot 33.00 54.70 2.90 90.60
total amount of memory used by VASP MPI-rank0 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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): 660.929
User time (sec): 595.766
System time (sec): 65.162
Elapsed time (sec): 662.481
Maximum memory used (kb): 1290392.
Average memory used (kb): N/A
Minor page faults: 353864
Major page faults: 0
Voluntary context switches: 11076