iterations/neb0_image06_iter42_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 07:00:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.220 0.526 0.333- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.273 0.395 0.288- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.454 0.235- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.656 0.646 0.478- 53 1.08 52 1.15 12 1.71 13 1.87
5 0.582 0.593 0.553- 55 1.15 12 1.93
6 0.590 0.777 0.476- 60 1.10 59 1.11 58 1.11 13 1.91
7 0.274 0.488 0.292- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.174 0.534 0.252- 20 1.65 19 1.67 1 1.85 3 1.87
9 0.364 0.540 0.367- 42 1.45 51 1.47 43 1.48 18 1.64 25 1.75 27 2.22
10 0.436 0.462 0.327- 45 1.51 25 1.79
11 0.378 0.419 0.498- 47 1.49 46 1.50 26 1.73 25 1.74
12 0.620 0.583 0.451- 22 1.67 4 1.71 21 1.87 5 1.93
13 0.640 0.729 0.430- 24 1.66 23 1.68 4 1.87 6 1.91
14 0.633 0.422 0.429- 64 1.46 63 1.54 22 1.63 28 1.77
15 0.566 0.323 0.359- 65 1.49 66 1.50 28 1.67 30 1.76
16 0.561 0.368 0.557- 67 1.51 68 1.53 29 1.61 28 1.87
17 0.286 0.515 0.190- 33 0.99 7 1.66
18 0.312 0.514 0.363- 9 1.64 7 1.65
19 0.199 0.564 0.161- 40 0.98 8 1.67
20 0.138 0.592 0.284- 41 0.98 8 1.65
21 0.588 0.590 0.344- 54 1.05 12 1.87
22 0.629 0.501 0.453- 14 1.63 12 1.67
23 0.638 0.714 0.320- 61 0.97 13 1.68
24 0.685 0.775 0.447- 62 0.95 13 1.66
25 0.392 0.470 0.407- 11 1.74 9 1.75 10 1.79
26 0.349 0.458 0.583- 48 1.01 49 1.02 11 1.73
27 0.414 0.572 0.267- 42 1.06 51 1.23 9 2.22
28 0.585 0.370 0.442- 15 1.67 14 1.77 16 1.87
29 0.597 0.386 0.633- 69 1.02 70 1.03 16 1.61
30 0.600 0.258 0.315- 71 1.01 72 1.01 15 1.76
31 0.209 0.498 0.391- 1 1.10
32 0.229 0.577 0.356- 1 1.11
33 0.262 0.542 0.162- 17 0.99
34 0.267 0.371 0.352- 2 1.10
35 0.304 0.375 0.261- 2 1.10
36 0.246 0.379 0.243- 2 1.10
37 0.115 0.462 0.185- 3 1.10
38 0.126 0.438 0.298- 3 1.10
39 0.164 0.413 0.212- 3 1.10
40 0.179 0.584 0.117- 19 0.98
41 0.109 0.579 0.310- 20 0.98
42 0.380 0.558 0.280- 27 1.06 9 1.45
43 0.365 0.597 0.431- 9 1.48
44 0.479 0.443 0.405-
45 0.450 0.423 0.245- 10 1.51
46 0.347 0.368 0.456- 11 1.50
47 0.420 0.387 0.532- 11 1.49
48 0.319 0.476 0.568- 26 1.01
49 0.365 0.491 0.623- 26 1.02
50 0.481 0.552 0.310-
51 0.396 0.590 0.337- 27 1.23 9 1.47
52 0.641 0.642 0.548- 4 1.15
53 0.691 0.633 0.470- 4 1.08
54 0.606 0.622 0.302- 21 1.05
55 0.575 0.598 0.629- 5 1.15
56 0.595 0.514 0.532-
57 0.545 0.617 0.497-
58 0.589 0.828 0.447- 6 1.11
59 0.592 0.783 0.550- 6 1.11
60 0.557 0.754 0.463- 6 1.10
61 0.641 0.753 0.282- 23 0.97
62 0.685 0.806 0.495- 24 0.95
63 0.642 0.418 0.329- 14 1.54
64 0.671 0.403 0.483- 14 1.46
65 0.524 0.291 0.390- 15 1.49
66 0.558 0.366 0.279- 15 1.50
67 0.523 0.417 0.568- 16 1.51
68 0.543 0.296 0.564- 16 1.53
69 0.601 0.434 0.655- 29 1.02
70 0.623 0.358 0.654- 29 1.03
71 0.624 0.270 0.272- 30 1.01
72 0.609 0.219 0.355- 30 1.01
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)
0.220224380 0.526176330 0.332669360
0.272766180 0.395112660 0.287759200
0.142026740 0.454304150 0.234797600
0.656043400 0.645949130 0.477784160
0.581772970 0.592965780 0.553413810
0.590074720 0.776675180 0.476375110
0.273506790 0.488400010 0.292038880
0.173744880 0.533652640 0.252405280
0.363958880 0.540270400 0.367371320
0.435790290 0.461957320 0.326696640
0.378255760 0.418956560 0.497554650
0.619765620 0.583273660 0.450774370
0.640166280 0.729024060 0.430385690
0.632542930 0.421703380 0.429467810
0.566405370 0.322580970 0.358600360
0.560950060 0.368127750 0.556736660
0.285532230 0.515041970 0.190287620
0.312085430 0.514138160 0.362710040
0.198502100 0.563746530 0.161128560
0.138148170 0.591765030 0.284282680
0.587632430 0.589900270 0.344012210
0.629313410 0.501272530 0.453439960
0.637604440 0.714127710 0.320244710
0.685399720 0.775129380 0.446930920
0.392294280 0.469761980 0.407287580
0.349211980 0.457721190 0.582810710
0.413664040 0.572288380 0.266603590
0.585103420 0.370302690 0.441733510
0.596837890 0.386464790 0.633097450
0.599573530 0.257617020 0.314988310
0.209064370 0.497687190 0.391420820
0.229221860 0.576923700 0.355758560
0.261766000 0.542219600 0.161773320
0.267153440 0.370832420 0.352289210
0.304159260 0.374909970 0.261261040
0.245818230 0.379249700 0.242857170
0.115414090 0.461889000 0.185240500
0.126275610 0.438192290 0.297754880
0.163655890 0.413370020 0.212012580
0.178761570 0.584234720 0.116842720
0.109212480 0.579203560 0.309716570
0.380111270 0.558430000 0.279689890
0.365494070 0.596877320 0.431361270
0.478701600 0.443378600 0.404616430
0.449632960 0.423143260 0.245088900
0.347394330 0.368485530 0.456396640
0.419901360 0.386912920 0.531525800
0.318675150 0.475721510 0.568133530
0.365165370 0.490750550 0.623385920
0.480627940 0.552377420 0.309831260
0.396248810 0.590452110 0.337085740
0.640506580 0.642244760 0.547849360
0.690951180 0.633473130 0.469860260
0.605773250 0.622202650 0.302357210
0.575147060 0.598234260 0.628559250
0.594886170 0.514225820 0.532447720
0.544682400 0.616630150 0.497027310
0.588933910 0.827549150 0.447031590
0.592231310 0.783000470 0.549655290
0.557124380 0.754258850 0.462913800
0.641438110 0.752795780 0.281562590
0.685248280 0.806415800 0.494785480
0.641839060 0.418390950 0.328663480
0.671437420 0.402764410 0.482550200
0.524463390 0.290850030 0.390154690
0.557780240 0.365512440 0.278538600
0.522916120 0.417006600 0.567661950
0.543378290 0.296475630 0.564367830
0.601104340 0.434158820 0.654609440
0.623429540 0.357875680 0.653505410
0.624253910 0.270264410 0.271971780
0.608799130 0.219324370 0.355302680
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)
0.22022438 0.52617633 0.33266936
0.27276618 0.39511266 0.28775920
0.14202674 0.45430415 0.23479760
0.65604340 0.64594913 0.47778416
0.58177297 0.59296578 0.55341381
0.59007472 0.77667518 0.47637511
0.27350679 0.48840001 0.29203888
0.17374488 0.53365264 0.25240528
0.36395888 0.54027040 0.36737132
0.43579029 0.46195732 0.32669664
0.37825576 0.41895656 0.49755465
0.61976562 0.58327366 0.45077437
0.64016628 0.72902406 0.43038569
0.63254293 0.42170338 0.42946781
0.56640537 0.32258097 0.35860036
0.56095006 0.36812775 0.55673666
0.28553223 0.51504197 0.19028762
0.31208543 0.51413816 0.36271004
0.19850210 0.56374653 0.16112856
0.13814817 0.59176503 0.28428268
0.58763243 0.58990027 0.34401221
0.62931341 0.50127253 0.45343996
0.63760444 0.71412771 0.32024471
0.68539972 0.77512938 0.44693092
0.39229428 0.46976198 0.40728758
0.34921198 0.45772119 0.58281071
0.41366404 0.57228838 0.26660359
0.58510342 0.37030269 0.44173351
0.59683789 0.38646479 0.63309745
0.59957353 0.25761702 0.31498831
0.20906437 0.49768719 0.39142082
0.22922186 0.57692370 0.35575856
0.26176600 0.54221960 0.16177332
0.26715344 0.37083242 0.35228921
0.30415926 0.37490997 0.26126104
0.24581823 0.37924970 0.24285717
0.11541409 0.46188900 0.18524050
0.12627561 0.43819229 0.29775488
0.16365589 0.41337002 0.21201258
0.17876157 0.58423472 0.11684272
0.10921248 0.57920356 0.30971657
0.38011127 0.55843000 0.27968989
0.36549407 0.59687732 0.43136127
0.47870160 0.44337860 0.40461643
0.44963296 0.42314326 0.24508890
0.34739433 0.36848553 0.45639664
0.41990136 0.38691292 0.53152580
0.31867515 0.47572151 0.56813353
0.36516537 0.49075055 0.62338592
0.48062794 0.55237742 0.30983126
0.39624881 0.59045211 0.33708574
0.64050658 0.64224476 0.54784936
0.69095118 0.63347313 0.46986026
0.60577325 0.62220265 0.30235721
0.57514706 0.59823426 0.62855925
0.59488617 0.51422582 0.53244772
0.54468240 0.61663015 0.49702731
0.58893391 0.82754915 0.44703159
0.59223131 0.78300047 0.54965529
0.55712438 0.75425885 0.46291380
0.64143811 0.75279578 0.28156259
0.68524828 0.80641580 0.49478548
0.64183906 0.41839095 0.32866348
0.67143742 0.40276441 0.48255020
0.52446339 0.29085003 0.39015469
0.55778024 0.36551244 0.27853860
0.52291612 0.41700660 0.56766195
0.54337829 0.29647563 0.56436783
0.60110434 0.43415882 0.65460944
0.62342954 0.35787568 0.65350541
0.62425391 0.27026441 0.27197178
0.60879913 0.21932437 0.35530268
position of ions in cartesian coordinates (Angst):
6.60673140 10.52352660 4.99004040
8.18298540 7.90225320 4.31638800
4.26080220 9.08608300 3.52196400
19.68130200 12.91898260 7.16676240
17.45318910 11.85931560 8.30120715
17.70224160 15.53350360 7.14562665
8.20520370 9.76800020 4.38058320
5.21234640 10.67305280 3.78607920
10.91876640 10.80540800 5.51056980
13.07370870 9.23914640 4.90044960
11.34767280 8.37913120 7.46331975
18.59296860 11.66547320 6.76161555
19.20498840 14.58048120 6.45578535
18.97628790 8.43406760 6.44201715
16.99216110 6.45161940 5.37900540
16.82850180 7.36255500 8.35104990
8.56596690 10.30083940 2.85431430
9.36256290 10.28276320 5.44065060
5.95506300 11.27493060 2.41692840
4.14444510 11.83530060 4.26424020
17.62897290 11.79800540 5.16018315
18.87940230 10.02545060 6.80159940
19.12813320 14.28255420 4.80367065
20.56199160 15.50258760 6.70396380
11.76882840 9.39523960 6.10931370
10.47635940 9.15442380 8.74216065
12.40992120 11.44576760 3.99905385
17.55310260 7.40605380 6.62600265
17.90513670 7.72929580 9.49646175
17.98720590 5.15234040 4.72482465
6.27193110 9.95374380 5.87131230
6.87665580 11.53847400 5.33637840
7.85298000 10.84439200 2.42659980
8.01460320 7.41664840 5.28433815
9.12477780 7.49819940 3.91891560
7.37454690 7.58499400 3.64285755
3.46242270 9.23778000 2.77860750
3.78826830 8.76384580 4.46632320
4.90967670 8.26740040 3.18018870
5.36284710 11.68469440 1.75264080
3.27637440 11.58407120 4.64574855
11.40333810 11.16860000 4.19534835
10.96482210 11.93754640 6.47041905
14.36104800 8.86757200 6.06924645
13.48898880 8.46286520 3.67633350
10.42182990 7.36971060 6.84594960
12.59704080 7.73825840 7.97288700
9.56025450 9.51443020 8.52200295
10.95496110 9.81501100 9.35078880
14.41883820 11.04754840 4.64746890
11.88746430 11.80904220 5.05628610
19.21519740 12.84489520 8.21774040
20.72853540 12.66946260 7.04790390
18.17319750 12.44405300 4.53535815
17.25441180 11.96468520 9.42838875
17.84658510 10.28451640 7.98671580
16.34047200 12.33260300 7.45540965
17.66801730 16.55098300 6.70547385
17.76693930 15.66000940 8.24482935
16.71373140 15.08517700 6.94370700
19.24314330 15.05591560 4.22343885
20.55744840 16.12831600 7.42178220
19.25517180 8.36781900 4.92995220
20.14312260 8.05528820 7.23825300
15.73390170 5.81700060 5.85232035
16.73340720 7.31024880 4.17807900
15.68748360 8.34013200 8.51492925
16.30134870 5.92951260 8.46551745
18.03313020 8.68317640 9.81914160
18.70288620 7.15751360 9.80258115
18.72761730 5.40528820 4.07957670
18.26397390 4.38648740 5.32954020
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 1428 (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) : 0.1429639E+04 (-0.4411153E+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 = 14623.68277520
-Hartree energ DENC = -20168.52376608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.68690824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02067303
eigenvalues EBANDS = -1094.07766884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1429.63887373 eV
energy without entropy = 1429.61820070 energy(sigma->0) = 1429.63198272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1194981E+04 (-0.1122719E+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 = 14623.68277520
-Hartree energ DENC = -20168.52376608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.68690824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02056658
eigenvalues EBANDS = -2289.05852749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.65790863 eV
energy without entropy = 234.63734205 energy(sigma->0) = 234.65105310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5770886E+03 (-0.5725795E+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 = 14623.68277520
-Hartree energ DENC = -20168.52376608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.68690824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2866.13815710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.43069175 eV
energy without entropy = -342.44228756 energy(sigma->0) = -342.43455702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6972922E+02 (-0.6918965E+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 = 14623.68277520
-Hartree energ DENC = -20168.52376608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.68690824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2935.86737460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15990925 eV
energy without entropy = -412.17150506 energy(sigma->0) = -412.16377452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1634265E+01 (-0.1628424E+01)
number of electron 183.9999945 magnetization
augmentation part 8.0271466 magnetization
Broyden mixing:
rms(total) = 0.41418E+01 rms(broyden)= 0.41392E+01
rms(prec ) = 0.42976E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20168.52376608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.68690824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2937.50163991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79417456 eV
energy without entropy = -413.80577037 energy(sigma->0) = -413.79803983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4284061E+02 (-0.1410983E+02)
number of electron 183.9999953 magnetization
augmentation part 6.1027666 magnetization
Broyden mixing:
rms(total) = 0.20195E+01 rms(broyden)= 0.20187E+01
rms(prec ) = 0.20561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20574.46060879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.64115520
PAW double counting = 9936.07523719 -9790.17409355
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2507.97132794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.95356129 eV
energy without entropy = -370.96515710 energy(sigma->0) = -370.95742656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3119767E+01 (-0.1161815E+01)
number of electron 183.9999952 magnetization
augmentation part 5.8831389 magnetization
Broyden mixing:
rms(total) = 0.10107E+01 rms(broyden)= 0.10105E+01
rms(prec ) = 0.10355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.2601 1.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20698.87742093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.62132228
PAW double counting = 14445.04863951 -14299.61698656
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2386.94542506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.83379415 eV
energy without entropy = -367.84538996 energy(sigma->0) = -367.83765942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1352901E+01 (-0.1668900E+00)
number of electron 183.9999951 magnetization
augmentation part 5.9360002 magnetization
Broyden mixing:
rms(total) = 0.42846E+00 rms(broyden)= 0.42843E+00
rms(prec ) = 0.44708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.2987 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20772.30958505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44142377
PAW double counting = 16579.87995265 -16434.65689584
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2315.77186578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.48089365 eV
energy without entropy = -366.49248946 energy(sigma->0) = -366.48475892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5481530E+00 (-0.6544695E-01)
number of electron 183.9999951 magnetization
augmentation part 5.9250663 magnetization
Broyden mixing:
rms(total) = 0.92082E-01 rms(broyden)= 0.92020E-01
rms(prec ) = 0.11296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.2839 1.0416 1.0416 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20853.40980511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31030572
PAW double counting = 18242.57906223 -18097.57320816
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2237.77517197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.93274068 eV
energy without entropy = -365.94433649 energy(sigma->0) = -365.93660595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5590153E-01 (-0.9979092E-02)
number of electron 183.9999951 magnetization
augmentation part 5.9122192 magnetization
Broyden mixing:
rms(total) = 0.66766E-01 rms(broyden)= 0.66748E-01
rms(prec ) = 0.84515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
2.1808 0.8506 1.0964 1.0964 1.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20875.09127085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.81855272
PAW double counting = 18256.33975071 -18111.30674434
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2216.57320400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87683915 eV
energy without entropy = -365.88843496 energy(sigma->0) = -365.88070442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3549067E-01 (-0.2346157E-02)
number of electron 183.9999951 magnetization
augmentation part 5.9081719 magnetization
Broyden mixing:
rms(total) = 0.37764E-01 rms(broyden)= 0.37757E-01
rms(prec ) = 0.54995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.3337 2.3337 0.9126 0.9126 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20894.37609442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.12478916
PAW double counting = 18239.36711471 -18094.27006930
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2197.62316524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.84134848 eV
energy without entropy = -365.85294429 energy(sigma->0) = -365.84521375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2097278E-01 (-0.1503850E-02)
number of electron 183.9999951 magnetization
augmentation part 5.9074649 magnetization
Broyden mixing:
rms(total) = 0.20114E-01 rms(broyden)= 0.20110E-01
rms(prec ) = 0.34465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.9016 2.4906 1.1327 1.1327 0.9754 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20915.69544721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.45482856
PAW double counting = 18220.40501859 -18075.25992610
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2176.66092615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.82037571 eV
energy without entropy = -365.83197152 energy(sigma->0) = -365.82424098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9809200E-03 (-0.1459157E-02)
number of electron 183.9999951 magnetization
augmentation part 5.9052123 magnetization
Broyden mixing:
rms(total) = 0.15114E-01 rms(broyden)= 0.15109E-01
rms(prec ) = 0.23570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
3.1806 2.4842 1.2310 1.2310 1.0482 1.0482 0.8704 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20934.02526610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.69635091
PAW double counting = 18201.94782201 -18056.77379311
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2158.60058510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.81939479 eV
energy without entropy = -365.83099060 energy(sigma->0) = -365.82326006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1163938E-01 (-0.6888748E-03)
number of electron 183.9999951 magnetization
augmentation part 5.9052772 magnetization
Broyden mixing:
rms(total) = 0.10290E-01 rms(broyden)= 0.10285E-01
rms(prec ) = 0.15743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
3.9215 2.5069 1.9717 1.1261 1.1261 0.9904 0.9904 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20945.22785727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.77720173
PAW double counting = 18184.55882794 -18039.37450985
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2147.50077332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.83103417 eV
energy without entropy = -365.84262998 energy(sigma->0) = -365.83489944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1226817E-01 (-0.3687851E-03)
number of electron 183.9999951 magnetization
augmentation part 5.9042209 magnetization
Broyden mixing:
rms(total) = 0.54734E-02 rms(broyden)= 0.54702E-02
rms(prec ) = 0.85204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
5.2962 2.4662 2.4662 1.0853 1.0853 1.0234 1.0234 1.0078 1.0078 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20955.75041075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.84868137
PAW double counting = 18176.04364680 -18030.85472086
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2137.06657550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.84330234 eV
energy without entropy = -365.85489815 energy(sigma->0) = -365.84716761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8410499E-02 (-0.1950286E-03)
number of electron 183.9999951 magnetization
augmentation part 5.9038953 magnetization
Broyden mixing:
rms(total) = 0.44062E-02 rms(broyden)= 0.44041E-02
rms(prec ) = 0.59812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
5.6719 2.6941 2.4035 1.1936 1.1936 1.1018 0.8986 0.8986 0.9963 0.9963
0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20960.95200300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.87701628
PAW double counting = 18176.08870486 -18030.89814524
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2131.90336234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.85171283 eV
energy without entropy = -365.86330865 energy(sigma->0) = -365.85557811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8469612E-02 (-0.5755658E-04)
number of electron 183.9999951 magnetization
augmentation part 5.9043575 magnetization
Broyden mixing:
rms(total) = 0.31539E-02 rms(broyden)= 0.31529E-02
rms(prec ) = 0.42417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7826
6.1837 2.8650 2.5258 1.8167 0.9798 0.9798 1.1317 1.1317 1.0289 0.8578
0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20962.44621986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.86613452
PAW double counting = 18179.72677063 -18034.53586247
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2130.40708187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.86018245 eV
energy without entropy = -365.87177826 energy(sigma->0) = -365.86404772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8148023E-02 (-0.5592383E-04)
number of electron 183.9999951 magnetization
augmentation part 5.9042074 magnetization
Broyden mixing:
rms(total) = 0.17895E-02 rms(broyden)= 0.17890E-02
rms(prec ) = 0.24588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
6.9784 3.3828 2.3217 2.3217 1.2209 1.2209 0.9018 0.9018 1.0597 1.0597
0.8026 0.9488 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20963.76942160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.86095878
PAW double counting = 18187.27342305 -18042.08280086
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2129.08656644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.86833047 eV
energy without entropy = -365.87992628 energy(sigma->0) = -365.87219574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3596470E-02 (-0.1742318E-04)
number of electron 183.9999951 magnetization
augmentation part 5.9040052 magnetization
Broyden mixing:
rms(total) = 0.13506E-02 rms(broyden)= 0.13503E-02
rms(prec ) = 0.17435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8562
7.2246 3.6955 2.4176 2.4176 1.3068 1.3068 0.9800 0.9800 1.0510 1.0510
0.9309 0.9309 0.8698 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.29594683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85391542
PAW double counting = 18187.52945786 -18042.33830712
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.55712287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87192694 eV
energy without entropy = -365.88352275 energy(sigma->0) = -365.87579221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1950031E-02 (-0.8908982E-05)
number of electron 183.9999951 magnetization
augmentation part 5.9039496 magnetization
Broyden mixing:
rms(total) = 0.83728E-03 rms(broyden)= 0.83688E-03
rms(prec ) = 0.11167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
7.4759 4.0465 2.3935 2.3935 1.4199 1.4199 1.1511 1.1511 0.9345 0.9345
0.9284 0.9284 1.0475 0.9154 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.54408105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85200685
PAW double counting = 18187.75321107 -18042.56190203
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.30918841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87387697 eV
energy without entropy = -365.88547278 energy(sigma->0) = -365.87774224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1008665E-02 (-0.3528481E-05)
number of electron 183.9999951 magnetization
augmentation part 5.9039430 magnetization
Broyden mixing:
rms(total) = 0.65944E-03 rms(broyden)= 0.65916E-03
rms(prec ) = 0.84289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9211
7.7794 4.6239 2.6379 2.6379 1.7584 1.0705 1.0705 1.3435 0.9943 0.9943
0.9505 0.9505 1.0416 1.0416 1.0447 0.7974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.68241591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85085728
PAW double counting = 18187.08131908 -18041.89010957
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.17061312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87488564 eV
energy without entropy = -365.88648145 energy(sigma->0) = -365.87875091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8576932E-03 (-0.4342700E-05)
number of electron 183.9999951 magnetization
augmentation part 5.9039734 magnetization
Broyden mixing:
rms(total) = 0.35468E-03 rms(broyden)= 0.35445E-03
rms(prec ) = 0.46168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
8.1061 5.1251 2.6334 2.6334 1.9656 1.2524 1.2524 1.2237 1.2237 0.9649
0.9649 0.9216 0.9216 1.0153 1.0153 0.9057 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.77668062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85022068
PAW double counting = 18186.32841087 -18041.13693896
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.07683190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87574333 eV
energy without entropy = -365.88733914 energy(sigma->0) = -365.87960860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2146786E-03 (-0.7762606E-06)
number of electron 183.9999951 magnetization
augmentation part 5.9039122 magnetization
Broyden mixing:
rms(total) = 0.32346E-03 rms(broyden)= 0.32326E-03
rms(prec ) = 0.39293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
8.2511 5.3429 2.9387 2.5110 1.9913 1.0985 1.0985 1.4151 1.4151 0.9463
0.9463 1.1387 0.9946 0.9946 0.9634 0.9634 0.9452 0.8061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.81872995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85025818
PAW double counting = 18186.61249225 -18041.42128181
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.03477328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87595801 eV
energy without entropy = -365.88755382 energy(sigma->0) = -365.87982328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1611039E-03 (-0.4452023E-06)
number of electron 183.9999951 magnetization
augmentation part 5.9039103 magnetization
Broyden mixing:
rms(total) = 0.18384E-03 rms(broyden)= 0.18379E-03
rms(prec ) = 0.23645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
8.3726 5.6568 3.0947 2.4445 2.2333 1.2101 1.2101 1.4970 1.2895 1.2895
0.9523 0.9523 0.9363 0.9363 1.0902 0.9925 0.9925 0.8814 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.84862201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85020482
PAW double counting = 18186.28043553 -18041.08917163
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.00504242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87611911 eV
energy without entropy = -365.88771492 energy(sigma->0) = -365.87998438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8558947E-04 (-0.3301413E-06)
number of electron 183.9999951 magnetization
augmentation part 5.9039250 magnetization
Broyden mixing:
rms(total) = 0.16939E-03 rms(broyden)= 0.16925E-03
rms(prec ) = 0.19986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9568
8.3743 5.9663 3.4805 2.5688 2.3230 1.5945 1.5945 1.1242 1.1242 1.3457
0.9614 0.9614 1.0341 1.0341 0.9270 0.9270 1.0358 1.0358 0.9221 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.86723695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85013199
PAW double counting = 18186.13587326 -18040.94460203
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2127.98644757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87620470 eV
energy without entropy = -365.88780051 energy(sigma->0) = -365.88006997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6100235E-04 (-0.2094392E-06)
number of electron 183.9999951 magnetization
augmentation part 5.9039114 magnetization
Broyden mixing:
rms(total) = 0.12358E-03 rms(broyden)= 0.12355E-03
rms(prec ) = 0.14057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9959
8.5445 6.4174 4.0013 2.5856 2.4858 2.0133 1.2042 1.2042 1.3564 1.3564
1.2290 1.2290 0.9565 0.9565 0.9278 0.9278 0.9915 0.9915 0.8039 0.8692
0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.88120683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85025824
PAW double counting = 18186.09380689 -18040.90255139
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2127.97264921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87626570 eV
energy without entropy = -365.88786151 energy(sigma->0) = -365.88013097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2722326E-04 (-0.1576087E-06)
number of electron 183.9999951 magnetization
augmentation part 5.9038985 magnetization
Broyden mixing:
rms(total) = 0.97921E-04 rms(broyden)= 0.97861E-04
rms(prec ) = 0.10771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
8.5900 6.5211 4.1741 2.6606 2.5110 2.0538 1.1309 1.1309 1.2498 1.2498
1.2160 1.2160 0.9946 0.9946 0.9665 0.9665 1.0041 1.0041 0.8981 0.8981
0.7991 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.89095661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85023834
PAW double counting = 18186.18701018 -18040.99574439
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2127.96291704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87629293 eV
energy without entropy = -365.88788874 energy(sigma->0) = -365.88015820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7156332E-05 (-0.5140392E-07)
number of electron 183.9999951 magnetization
augmentation part 5.9038985 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.68277520
-Hartree energ DENC = -20964.89257126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.85015057
PAW double counting = 18186.17698758 -18040.98569170
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2127.96125188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87630008 eV
energy without entropy = -365.88789589 energy(sigma->0) = -365.88016535
--------------------------------------------------------------------------------------------------------
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 -57.7649 2 -57.6771 3 -58.1603 4 -57.6706 5 -57.7911
6 -57.9387 7 -93.3764 8 -93.6324 9 -94.3961 10 -93.8588
11 -93.1834 12 -93.6496 13 -93.6177 14 -93.2905 15 -92.3602
16 -92.9592 17 -79.6338 18 -80.3690 19 -80.6551 20 -80.3814
21 -78.7408 22 -80.3967 23 -80.2343 24 -80.0726 25 -72.5871
26 -72.6861 27 -73.4871 28 -71.8938 29 -72.8258 30 -71.9138
31 -41.9510 32 -41.8380 33 -43.5343 34 -41.4768 35 -41.4517
36 -41.5450 37 -41.9613 38 -41.9911 39 -41.9211 40 -44.8469
41 -44.7068 42 -45.2432 43 -41.2136 44 -38.4264 45 -40.7973
46 -39.8614 47 -40.1541 48 -43.4378 49 -43.3141 50 -37.9717
51 -44.1211 52 -41.7500 53 -41.9516 54 -42.1784 55 -41.1783
56 -40.6264 57 -39.6488 58 -41.6063 59 -41.5891 60 -41.4370
61 -44.5212 62 -44.7522 63 -39.5078 64 -40.1280 65 -39.4596
66 -39.1988 67 -39.6913 68 -39.6706 69 -43.4690 70 -43.4111
71 -42.6738 72 -42.6923
E-fermi : -3.3842 XC(G=0): -1.0461 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1827 2.00000
2 -24.8406 2.00000
3 -24.6172 2.00000
4 -24.5579 2.00000
5 -24.5458 2.00000
6 -24.3340 2.00000
7 -23.8686 2.00000
8 -22.2772 2.00000
9 -21.7569 2.00000
10 -21.1051 2.00000
11 -20.8713 2.00000
12 -20.0761 2.00000
13 -20.0022 2.00000
14 -19.4025 2.00000
15 -17.6047 2.00000
16 -17.4507 2.00000
17 -16.9549 2.00000
18 -16.7163 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
10.192 13.553 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.553 18.021 0.001 0.004 -0.001 -0.004 -0.014 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 4258.21625 4270.34568 6095.10844 553.62974 -526.21328 1062.60575
Hartree 6277.97629 6426.76369 8260.16062 494.12959 -478.47440 1085.66976
E(xc) -718.53257 -719.28752 -718.58070 -0.15731 -0.65241 -0.76318
Local -12514.06710-12699.02673-16322.33729 -1043.28810 986.55045 -2161.57563
n-local -53.38305 -51.97639 -51.74433 2.37981 7.36553 2.12541
augment 9.43709 10.03379 8.78263 -0.57855 0.85295 -0.11899
Kinetic 2722.86439 2735.94324 2692.19054 4.84112 15.15203 15.27884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7259557 -14.4414998 -23.6573419 10.9562844 4.5808758 3.2219651
in kB -0.8413132 -2.5708715 -4.2114730 1.9504345 0.8154861 0.5735733
external PRESSURE = -2.5412192 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
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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)
-----------------------------------------------------------------------------------
6.60673 10.52353 4.99004 0.160510 -0.106763 0.082841
8.18299 7.90225 4.31639 0.005519 -0.015415 0.082500
4.26080 9.08608 3.52196 0.021635 -0.002265 -0.023496
19.68130 12.91898 7.16676 1.366571 1.717381 1.108886
17.45319 11.85932 8.30121 -2.909675 -2.203626 -3.060274
17.70224 15.53350 7.14563 0.066483 -0.151653 -0.009072
8.20520 9.76800 4.38058 -0.295815 -0.201199 -0.477914
5.21235 10.67305 3.78608 0.051799 -0.130063 0.198804
10.91877 10.80541 5.51057 -3.353473 -4.300233 4.591846
13.07371 9.23915 4.90045 4.800050 2.334740 2.798443
11.34767 8.37913 7.46332 -0.336942 -0.569252 -0.174999
18.59297 11.66547 6.76162 -5.539926 -1.795471 -1.890292
19.20499 14.58048 6.45579 0.178894 0.157243 -0.159400
18.97629 8.43407 6.44202 -0.381448 -0.934483 -1.899888
16.99216 6.45162 5.37901 -0.603442 -1.219217 -2.171029
16.82850 7.36255 8.35105 -2.393934 -1.291179 -3.654522
8.56597 10.30084 2.85431 -0.334218 0.390392 -0.113380
9.36256 10.28276 5.44065 0.080116 0.505772 -0.181631
5.95506 11.27493 2.41693 -0.359681 0.149826 -0.465371
4.14445 11.83530 4.26424 -0.882510 0.313419 0.304679
17.62897 11.79801 5.16018 3.149449 1.324848 1.309481
18.87940 10.02545 6.80160 0.702465 0.454092 -0.070995
19.12813 14.28255 4.80367 0.032843 0.342548 0.238709
20.56199 15.50259 6.70396 0.133394 -0.120708 -0.713586
11.76883 9.39524 6.10931 0.531713 1.264723 -2.103239
10.47636 9.15442 8.74216 0.572367 -0.073199 -0.159803
12.40992 11.44577 3.99905 -0.451909 -1.044697 4.375032
17.55310 7.40605 6.62600 0.999188 1.906929 3.440398
17.90514 7.72930 9.49646 2.863298 0.523166 2.606608
17.98721 5.15234 4.72482 -0.524899 0.572963 0.385130
6.27193 9.95374 5.87131 -0.043041 0.036393 0.086810
6.87666 11.53847 5.33638 -0.121425 -0.044148 -0.003910
7.85298 10.84439 2.42660 0.396955 -0.358465 0.286475
8.01460 7.41665 5.28434 -0.035876 0.033147 0.176300
9.12478 7.49820 3.91892 0.035952 0.060716 -0.081543
7.37455 7.58499 3.64286 -0.020386 -0.056328 -0.087173
3.46242 9.23778 2.77861 0.014740 -0.083781 -0.009903
3.78827 8.76385 4.46632 0.031782 0.017390 -0.071811
4.90968 8.26740 3.18019 -0.032802 -0.030513 -0.049491
5.36285 11.68469 1.75264 0.302194 -0.147794 0.232910
3.27637 11.58407 4.64575 0.569792 0.105298 -0.267385
11.40334 11.16860 4.19535 -3.006807 -0.646179 -6.049229
10.96482 11.93755 6.47042 -0.048160 0.205933 0.111915
14.36105 8.86757 6.06925 -1.712796 -0.016511 -1.705982
13.48899 8.46287 3.67633 -0.974670 0.134030 0.023339
10.42183 7.36971 6.84595 0.042078 -0.035241 0.349534
12.59704 7.73826 7.97289 -0.090426 0.158180 0.024963
9.56025 9.51443 8.52200 -0.484971 0.092393 -0.081438
10.95496 9.81501 9.35079 0.103446 -0.029716 0.076527
14.41884 11.04755 4.64747 -0.646068 -1.456407 -0.010738
11.88746 11.80904 5.05629 5.487615 3.530991 -1.701077
19.21520 12.84490 8.21774 1.618607 0.613025 -0.770416
20.72854 12.66946 7.04790 0.679448 0.470396 0.076696
18.17320 12.44405 4.53536 -1.399243 -1.395447 1.697847
17.25441 11.96469 9.42839 0.515667 0.104221 -1.756965
17.84659 10.28452 7.98672 -2.074397 2.918420 1.366059
16.34047 12.33260 7.45541 2.444363 -1.806586 2.773150
17.66802 16.55098 6.70547 0.165697 -0.207748 0.026887
17.76694 15.66001 8.24483 0.095301 -0.067696 -0.200162
16.71373 15.08518 6.94371 0.244846 -0.161694 -0.059196
19.24314 15.05592 4.22344 -0.046272 -0.094096 0.036085
20.55745 16.12832 7.42178 -0.001620 0.641977 0.630517
19.25517 8.36782 4.92995 0.070392 -0.097696 0.668022
20.14312 8.05529 7.23825 0.280414 -0.462179 0.289363
15.73390 5.81700 5.85232 -0.057713 -0.087650 0.090225
16.73341 7.31025 4.17808 0.014058 -0.095590 0.044519
15.68748 8.34013 8.51493 0.332484 -0.201208 -0.210369
16.30135 5.92951 8.46552 0.271899 0.541936 0.049984
18.03313 8.68318 9.81914 -0.133978 0.143224 0.081942
18.70289 7.15751 9.80258 -0.426275 0.151196 -0.249269
18.72762 5.40529 4.07958 0.161814 -0.022604 -0.069619
18.26397 4.38649 5.32954 0.128959 -0.152207 0.041138
-----------------------------------------------------------------------------------
total drift: 0.028228 -0.001140 -0.005310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -365.8763000827 eV
energy without entropy= -365.8878958938 energy(sigma->0) = -365.88016535
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.502 0.013 2.188
2 0.672 1.508 0.017 2.198
3 0.671 1.505 0.017 2.193
4 0.686 1.532 0.015 2.233
5 0.676 1.262 0.007 1.945
6 0.669 1.484 0.017 2.169
7 0.670 0.966 0.334 1.969
8 0.674 0.974 0.331 1.979
9 0.681 0.984 0.337 2.002
10 0.673 0.801 0.131 1.605
11 0.680 0.976 0.231 1.887
12 0.669 0.902 0.309 1.880
13 0.668 0.941 0.312 1.921
14 0.672 0.954 0.269 1.895
15 0.681 1.002 0.256 1.939
16 0.683 0.985 0.243 1.911
17 1.243 2.942 0.010 4.195
18 1.244 2.961 0.005 4.211
19 1.244 2.946 0.010 4.200
20 1.243 2.948 0.010 4.201
21 1.262 2.815 0.008 4.085
22 1.242 2.976 0.005 4.223
23 1.245 2.940 0.010 4.196
24 1.245 2.959 0.011 4.215
25 0.982 2.166 0.007 3.155
26 0.968 2.229 0.015 3.212
27 1.126 1.800 0.016 2.942
28 0.977 2.180 0.006 3.163
29 0.965 2.281 0.013 3.260
30 0.967 2.219 0.014 3.201
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.144 0.005 0.000 0.150
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.164
40 0.152 0.005 0.000 0.157
41 0.151 0.005 0.000 0.157
42 0.175 0.005 0.000 0.180
43 0.148 0.001 0.000 0.149
44 0.126 0.000 0.000 0.126
45 0.141 0.001 0.000 0.142
46 0.151 0.001 0.000 0.152
47 0.149 0.001 0.000 0.150
48 0.163 0.004 0.000 0.168
49 0.161 0.004 0.000 0.165
50 0.111 0.000 0.000 0.111
51 0.148 0.003 0.000 0.151
52 0.146 0.002 0.000 0.148
53 0.161 0.002 0.000 0.164
54 0.134 0.004 0.000 0.139
55 0.146 0.002 0.000 0.148
56 0.106 0.001 0.000 0.107
57 0.115 0.001 0.000 0.115
58 0.160 0.002 0.000 0.162
59 0.160 0.002 0.000 0.162
60 0.160 0.002 0.000 0.162
61 0.154 0.006 0.000 0.160
62 0.160 0.006 0.000 0.167
63 0.147 0.001 0.000 0.148
64 0.156 0.001 0.000 0.156
65 0.153 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.148 0.001 0.000 0.148
68 0.147 0.001 0.000 0.148
69 0.160 0.004 0.000 0.164
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 54.75 2.98 90.83
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 673.519
User time (sec): 609.186
System time (sec): 64.333
Elapsed time (sec): 675.656
Maximum memory used (kb): 1290600.
Average memory used (kb): N/A
Minor page faults: 358510
Major page faults: 0
Voluntary context switches: 12019