iterations/neb0_image08_iter53_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 09:11:19
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 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.276 0.395 0.293- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.649 0.644 0.472- 53 1.10 52 1.10 12 1.84 13 1.88
5 0.561 0.583 0.515- 55 1.07 56 1.09 57 1.16 12 1.84
6 0.587 0.777 0.471- 59 1.10 60 1.11 58 1.11 13 1.91
7 0.277 0.488 0.299- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.67 19 1.67 1 1.85 3 1.87
9 0.366 0.536 0.373- 42 1.49 43 1.52 18 1.63 25 1.75
10 0.447 0.468 0.349- 45 1.51 44 1.52 25 1.72 27 1.84
11 0.382 0.418 0.500- 46 1.49 47 1.50 26 1.74 25 1.74
12 0.608 0.580 0.437- 22 1.63 21 1.65 5 1.84 4 1.84
13 0.637 0.729 0.426- 24 1.68 23 1.68 4 1.88 6 1.91
14 0.628 0.423 0.420- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.562 0.323 0.350- 66 1.48 65 1.49 30 1.73 28 1.78
16 0.557 0.368 0.546- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.290 0.519 0.200- 33 0.98 7 1.66
18 0.315 0.512 0.373- 9 1.63 7 1.65
19 0.202 0.561 0.167- 40 0.97 8 1.67
20 0.142 0.594 0.288- 41 0.97 8 1.67
21 0.589 0.589 0.334- 54 0.97 12 1.65
22 0.624 0.503 0.448- 12 1.63 14 1.65
23 0.631 0.717 0.316- 61 0.97 13 1.68
24 0.683 0.776 0.439- 62 0.97 13 1.68
25 0.398 0.468 0.410- 10 1.72 11 1.74 9 1.75
26 0.354 0.457 0.587- 48 1.01 49 1.01 11 1.74
27 0.447 0.557 0.321- 50 1.07 51 1.14 10 1.84
28 0.582 0.373 0.439- 14 1.74 16 1.76 15 1.78
29 0.593 0.387 0.631- 69 1.02 70 1.02 16 1.72
30 0.596 0.260 0.311- 72 1.01 71 1.01 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.233 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.371 0.358- 2 1.10
35 0.308 0.376 0.266- 2 1.10
36 0.250 0.378 0.248- 2 1.10
37 0.120 0.460 0.192- 3 1.10
38 0.131 0.437 0.305- 3 1.10
39 0.168 0.414 0.219- 3 1.10
40 0.183 0.583 0.123- 19 0.97
41 0.114 0.581 0.314- 20 0.97
42 0.381 0.556 0.283- 9 1.49
43 0.369 0.595 0.436- 9 1.52
44 0.482 0.439 0.411- 10 1.52
45 0.454 0.430 0.262- 10 1.51
46 0.351 0.367 0.464- 11 1.49
47 0.423 0.386 0.539- 11 1.50
48 0.323 0.475 0.576- 26 1.01
49 0.370 0.488 0.629- 26 1.01
50 0.483 0.566 0.319- 27 1.07
51 0.431 0.588 0.375- 27 1.14
52 0.639 0.645 0.543- 4 1.10
53 0.685 0.633 0.466- 4 1.10
54 0.602 0.625 0.297- 21 0.97
55 0.563 0.593 0.586- 5 1.07
56 0.555 0.530 0.501- 5 1.09
57 0.535 0.617 0.484- 5 1.16
58 0.585 0.827 0.441- 6 1.11
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.753 0.456- 6 1.11
61 0.637 0.754 0.276- 23 0.97
62 0.682 0.807 0.488- 24 0.97
63 0.638 0.418 0.323- 14 1.49
64 0.667 0.401 0.475- 14 1.49
65 0.520 0.290 0.383- 15 1.49
66 0.553 0.366 0.271- 15 1.48
67 0.521 0.418 0.558- 16 1.50
68 0.539 0.298 0.557- 16 1.49
69 0.598 0.435 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.621 0.271 0.267- 30 1.01
72 0.606 0.222 0.352- 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)
0.223845880 0.525258870 0.340669270
0.276368710 0.394649720 0.292756930
0.146264230 0.454046000 0.242206380
0.649298430 0.643505980 0.472272310
0.561186610 0.582764930 0.515494780
0.586725650 0.776647020 0.470703280
0.277378830 0.487974290 0.298950640
0.177657840 0.533822240 0.260040090
0.366460390 0.536015160 0.373385660
0.446866470 0.467501970 0.348861500
0.382417110 0.418315630 0.499502680
0.608310720 0.580113880 0.436851860
0.637039550 0.729007440 0.425846050
0.628229900 0.422929400 0.420085870
0.561650640 0.322706520 0.349734980
0.557218690 0.367647780 0.545560240
0.290493730 0.519377880 0.200286930
0.314721230 0.511641030 0.372816160
0.202272840 0.560827690 0.166510070
0.142224830 0.594351460 0.288331410
0.589472130 0.588885470 0.333873600
0.624084310 0.502587470 0.448212080
0.630714650 0.717165050 0.315809860
0.682678030 0.776416860 0.438761540
0.398398900 0.468420330 0.409885060
0.354450120 0.457436210 0.586510630
0.447420610 0.557089890 0.320774720
0.581655020 0.372936010 0.439163470
0.593162370 0.386551060 0.631184910
0.596228150 0.259675240 0.311424040
0.212822750 0.496668450 0.399493430
0.232666640 0.575755020 0.364663100
0.265450050 0.541408130 0.169966630
0.271087320 0.371476830 0.358426110
0.308085070 0.375533120 0.266024760
0.249632090 0.377836400 0.247825640
0.119738500 0.460468970 0.192300560
0.130681210 0.436803910 0.304552770
0.168392760 0.413810780 0.218897040
0.183398080 0.582905800 0.122837960
0.113867280 0.581159180 0.314024700
0.381420240 0.556312360 0.282583600
0.369446650 0.595184070 0.436238070
0.481769340 0.438822960 0.411368320
0.453870020 0.430334040 0.262019520
0.350999750 0.366905050 0.464218310
0.423120680 0.386268460 0.538556120
0.323321260 0.474910760 0.575510390
0.370289780 0.488488970 0.629474370
0.482615550 0.566316290 0.318719870
0.430977450 0.588113890 0.375241310
0.639276590 0.644532700 0.543067200
0.685137810 0.633493920 0.465961690
0.601802740 0.624511660 0.297465130
0.563462490 0.592741280 0.585648830
0.554549050 0.530203140 0.500620690
0.534510860 0.617336690 0.483694250
0.585403140 0.827373390 0.441365040
0.588177710 0.783183110 0.543776880
0.554246790 0.753190710 0.455528110
0.636757920 0.754076610 0.275726900
0.682143130 0.807471330 0.488155470
0.638140190 0.417734420 0.322884330
0.666986890 0.401075850 0.475243120
0.519909530 0.290438710 0.382929170
0.553373750 0.365729150 0.270843740
0.520685670 0.417901250 0.557790980
0.539476030 0.298497360 0.556590870
0.598256050 0.435373480 0.647581700
0.620407120 0.358129540 0.646429520
0.620764370 0.271031640 0.267391250
0.605660960 0.221525050 0.351703630
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)
0.22384588 0.52525887 0.34066927
0.27636871 0.39464972 0.29275693
0.14626423 0.45404600 0.24220638
0.64929843 0.64350598 0.47227231
0.56118661 0.58276493 0.51549478
0.58672565 0.77664702 0.47070328
0.27737883 0.48797429 0.29895064
0.17765784 0.53382224 0.26004009
0.36646039 0.53601516 0.37338566
0.44686647 0.46750197 0.34886150
0.38241711 0.41831563 0.49950268
0.60831072 0.58011388 0.43685186
0.63703955 0.72900744 0.42584605
0.62822990 0.42292940 0.42008587
0.56165064 0.32270652 0.34973498
0.55721869 0.36764778 0.54556024
0.29049373 0.51937788 0.20028693
0.31472123 0.51164103 0.37281616
0.20227284 0.56082769 0.16651007
0.14222483 0.59435146 0.28833141
0.58947213 0.58888547 0.33387360
0.62408431 0.50258747 0.44821208
0.63071465 0.71716505 0.31580986
0.68267803 0.77641686 0.43876154
0.39839890 0.46842033 0.40988506
0.35445012 0.45743621 0.58651063
0.44742061 0.55708989 0.32077472
0.58165502 0.37293601 0.43916347
0.59316237 0.38655106 0.63118491
0.59622815 0.25967524 0.31142404
0.21282275 0.49666845 0.39949343
0.23266664 0.57575502 0.36466310
0.26545005 0.54140813 0.16996663
0.27108732 0.37147683 0.35842611
0.30808507 0.37553312 0.26602476
0.24963209 0.37783640 0.24782564
0.11973850 0.46046897 0.19230056
0.13068121 0.43680391 0.30455277
0.16839276 0.41381078 0.21889704
0.18339808 0.58290580 0.12283796
0.11386728 0.58115918 0.31402470
0.38142024 0.55631236 0.28258360
0.36944665 0.59518407 0.43623807
0.48176934 0.43882296 0.41136832
0.45387002 0.43033404 0.26201952
0.35099975 0.36690505 0.46421831
0.42312068 0.38626846 0.53855612
0.32332126 0.47491076 0.57551039
0.37028978 0.48848897 0.62947437
0.48261555 0.56631629 0.31871987
0.43097745 0.58811389 0.37524131
0.63927659 0.64453270 0.54306720
0.68513781 0.63349392 0.46596169
0.60180274 0.62451166 0.29746513
0.56346249 0.59274128 0.58564883
0.55454905 0.53020314 0.50062069
0.53451086 0.61733669 0.48369425
0.58540314 0.82737339 0.44136504
0.58817771 0.78318311 0.54377688
0.55424679 0.75319071 0.45552811
0.63675792 0.75407661 0.27572690
0.68214313 0.80747133 0.48815547
0.63814019 0.41773442 0.32288433
0.66698689 0.40107585 0.47524312
0.51990953 0.29043871 0.38292917
0.55337375 0.36572915 0.27084374
0.52068567 0.41790125 0.55779098
0.53947603 0.29849736 0.55659087
0.59825605 0.43537348 0.64758170
0.62040712 0.35812954 0.64642952
0.62076437 0.27103164 0.26739125
0.60566096 0.22152505 0.35170363
position of ions in cartesian coordinates (Angst):
6.71537640 10.50517740 5.11003905
8.29106130 7.89299440 4.39135395
4.38792690 9.08092000 3.63309570
19.47895290 12.87011960 7.08408465
16.83559830 11.65529860 7.73242170
17.60176950 15.53294040 7.06054920
8.32136490 9.75948580 4.48425960
5.32973520 10.67644480 3.90060135
10.99381170 10.72030320 5.60078490
13.40599410 9.35003940 5.23292250
11.47251330 8.36631260 7.49254020
18.24932160 11.60227760 6.55277790
19.11118650 14.58014880 6.38769075
18.84689700 8.45858800 6.30128805
16.84951920 6.45413040 5.24602470
16.71656070 7.35295560 8.18340360
8.71481190 10.38755760 3.00430395
9.44163690 10.23282060 5.59224240
6.06818520 11.21655380 2.49765105
4.26674490 11.88702920 4.32497115
17.68416390 11.77770940 5.00810400
18.72252930 10.05174940 6.72318120
18.92143950 14.34330100 4.73714790
20.48034090 15.52833720 6.58142310
11.95196700 9.36840660 6.14827590
10.63350360 9.14872420 8.79765945
13.42261830 11.14179780 4.81162080
17.44965060 7.45872020 6.58745205
17.79487110 7.73102120 9.46777365
17.88684450 5.19350480 4.67136060
6.38468250 9.93336900 5.99240145
6.97999920 11.51510040 5.46994650
7.96350150 10.82816260 2.54949945
8.13261960 7.42953660 5.37639165
9.24255210 7.51066240 3.99037140
7.48896270 7.55672800 3.71738460
3.59215500 9.20937940 2.88450840
3.92043630 8.73607820 4.56829155
5.05178280 8.27621560 3.28345560
5.50194240 11.65811600 1.84256940
3.41601840 11.62318360 4.71037050
11.44260720 11.12624720 4.23875400
11.08339950 11.90368140 6.54357105
14.45308020 8.77645920 6.17052480
13.61610060 8.60668080 3.93029280
10.52999250 7.33810100 6.96327465
12.69362040 7.72536920 8.07834180
9.69963780 9.49821520 8.63265585
11.10869340 9.76977940 9.44211555
14.47846650 11.32632580 4.78079805
12.92932350 11.76227780 5.62861965
19.17829770 12.89065400 8.14600800
20.55413430 12.66987840 6.98942535
18.05408220 12.49023320 4.46197695
16.90387470 11.85482560 8.78473245
16.63647150 10.60406280 7.50931035
16.03532580 12.34673380 7.25541375
17.56209420 16.54746780 6.62047560
17.64533130 15.66366220 8.15665320
16.62740370 15.06381420 6.83292165
19.10273760 15.08153220 4.13590350
20.46429390 16.14942660 7.32233205
19.14420570 8.35468840 4.84326495
20.00960670 8.02151700 7.12864680
15.59728590 5.80877420 5.74393755
16.60121250 7.31458300 4.06265610
15.62057010 8.35802500 8.36686470
16.18428090 5.96994720 8.34886305
17.94768150 8.70746960 9.71372550
18.61221360 7.16259080 9.69644280
18.62293110 5.42063280 4.01086875
18.16982880 4.43050100 5.27555445
--------------------------------------------------------------------------------------------------------
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 563044. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8012. 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 2411
Maximum index for augmentation-charges 1416 (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) : 0.1445012E+04 (-0.4422026E+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 = 15246.09166833
-Hartree energ DENC = -20767.64454549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15170741
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01654807
eigenvalues EBANDS = -1103.45305659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.01227392 eV
energy without entropy = 1444.99572585 energy(sigma->0) = 1445.00675790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1217210E+04 (-0.1143086E+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 = 15246.09166833
-Hartree energ DENC = -20767.64454549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15170741
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05571092
eigenvalues EBANDS = -2320.70225292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.80224044 eV
energy without entropy = 227.74652952 energy(sigma->0) = 227.78367013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5894948E+03 (-0.5861832E+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 = 15246.09166833
-Hartree energ DENC = -20767.64454549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15170741
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01957088
eigenvalues EBANDS = -2910.16095561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.69260230 eV
energy without entropy = -361.71217318 energy(sigma->0) = -361.69912592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6886278E+02 (-0.6860497E+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 = 15246.09166833
-Hartree energ DENC = -20767.64454549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15170741
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160368
eigenvalues EBANDS = -2979.01576990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.55538379 eV
energy without entropy = -430.56698747 energy(sigma->0) = -430.55925168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1566758E+01 (-0.1563760E+01)
number of electron 183.9999969 magnetization
augmentation part 8.2477403 magnetization
Broyden mixing:
rms(total) = 0.42449E+01 rms(broyden)= 0.42425E+01
rms(prec ) = 0.44043E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -20767.64454549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15170741
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160383
eigenvalues EBANDS = -2980.58252852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.12214225 eV
energy without entropy = -432.13374608 energy(sigma->0) = -432.12601020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4540058E+02 (-0.1479544E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3446660 magnetization
Broyden mixing:
rms(total) = 0.20734E+01 rms(broyden)= 0.20726E+01
rms(prec ) = 0.21110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21193.85371376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22023421
PAW double counting = 10099.54402552 -9953.99982164
entropy T*S EENTRO = 0.03179245
eigenvalues EBANDS = -2528.99745036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.72155967 eV
energy without entropy = -386.75335212 energy(sigma->0) = -386.73215715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3393948E+01 (-0.1262158E+01)
number of electron 183.9999984 magnetization
augmentation part 6.0615366 magnetization
Broyden mixing:
rms(total) = 0.10351E+01 rms(broyden)= 0.10348E+01
rms(prec ) = 0.10604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.2818 1.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21333.26144527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.18856314
PAW double counting = 14947.39479073 -14802.53581487
entropy T*S EENTRO = 0.03141806
eigenvalues EBANDS = -2393.47849697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32761125 eV
energy without entropy = -383.35902931 energy(sigma->0) = -383.33808394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1427988E+01 (-0.2133469E+00)
number of electron 183.9999984 magnetization
augmentation part 6.1522130 magnetization
Broyden mixing:
rms(total) = 0.42971E+00 rms(broyden)= 0.42967E+00
rms(prec ) = 0.44815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.2790 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21407.73258163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.10649702
PAW double counting = 17131.67672098 -16987.02027570
entropy T*S EENTRO = 0.01767146
eigenvalues EBANDS = -2321.28102928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89962323 eV
energy without entropy = -381.91729469 energy(sigma->0) = -381.90551372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5651140E+00 (-0.6243575E-01)
number of electron 183.9999984 magnetization
augmentation part 6.1256535 magnetization
Broyden mixing:
rms(total) = 0.91336E-01 rms(broyden)= 0.91281E-01
rms(prec ) = 0.11187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.2878 1.0252 1.0252 1.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21492.39982742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.26565619
PAW double counting = 18823.86108384 -18679.49859492
entropy T*S EENTRO = 0.01272444
eigenvalues EBANDS = -2239.90892528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.33450923 eV
energy without entropy = -381.34723367 energy(sigma->0) = -381.33875071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5676814E-01 (-0.9549288E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1133107 magnetization
Broyden mixing:
rms(total) = 0.66078E-01 rms(broyden)= 0.66064E-01
rms(prec ) = 0.83086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
2.1715 1.1206 1.1206 0.9053 1.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21514.91752242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81944080
PAW double counting = 18883.38264426 -18738.97640992
entropy T*S EENTRO = 0.01325828
eigenvalues EBANDS = -2217.93252601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27774110 eV
energy without entropy = -381.29099938 energy(sigma->0) = -381.28216053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3523543E-01 (-0.1532755E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1146944 magnetization
Broyden mixing:
rms(total) = 0.32905E-01 rms(broyden)= 0.32901E-01
rms(prec ) = 0.50444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.4132 2.4132 0.9996 0.9996 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21535.80850479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14293732
PAW double counting = 18867.57044718 -18723.08174194
entropy T*S EENTRO = 0.01245738
eigenvalues EBANDS = -2197.41147474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.24250567 eV
energy without entropy = -381.25496304 energy(sigma->0) = -381.24665813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2184846E-01 (-0.1807033E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1106837 magnetization
Broyden mixing:
rms(total) = 0.18866E-01 rms(broyden)= 0.18861E-01
rms(prec ) = 0.31721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
3.0723 2.5075 0.9370 1.1592 1.1592 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21560.82058752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58624039
PAW double counting = 18870.48110483 -18725.94675784
entropy T*S EENTRO = 0.01198389
eigenvalues EBANDS = -2172.86601487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.22065720 eV
energy without entropy = -381.23264109 energy(sigma->0) = -381.22465183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2317639E-02 (-0.1754232E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1070618 magnetization
Broyden mixing:
rms(total) = 0.13535E-01 rms(broyden)= 0.13527E-01
rms(prec ) = 0.20611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
3.3613 2.4956 1.3658 1.3658 1.0275 1.0275 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21580.26612635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81151115
PAW double counting = 18837.11813482 -18692.55855259
entropy T*S EENTRO = 0.01181252
eigenvalues EBANDS = -2153.67312833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.22297484 eV
energy without entropy = -381.23478737 energy(sigma->0) = -381.22691235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1170379E-01 (-0.6629039E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1071618 magnetization
Broyden mixing:
rms(total) = 0.10751E-01 rms(broyden)= 0.10745E-01
rms(prec ) = 0.14882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
3.9049 2.4620 1.9377 1.1667 1.1667 0.9230 0.9937 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21590.47021534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87848381
PAW double counting = 18820.97143545 -18676.40506804
entropy T*S EENTRO = 0.01176383
eigenvalues EBANDS = -2143.55445227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.23467863 eV
energy without entropy = -381.24644246 energy(sigma->0) = -381.23859991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1021782E-01 (-0.2850469E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1069306 magnetization
Broyden mixing:
rms(total) = 0.52961E-02 rms(broyden)= 0.52929E-02
rms(prec ) = 0.80657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
5.5843 2.6159 2.3879 1.1459 0.9674 0.9674 1.1001 1.1001 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21598.74123172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93498137
PAW double counting = 18818.36648619 -18673.79749377
entropy T*S EENTRO = 0.01172640
eigenvalues EBANDS = -2135.35273884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.24489644 eV
energy without entropy = -381.25662284 energy(sigma->0) = -381.24880524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8224245E-02 (-0.1088673E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1072911 magnetization
Broyden mixing:
rms(total) = 0.48471E-02 rms(broyden)= 0.48460E-02
rms(prec ) = 0.61113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8139
5.9409 2.7801 2.3961 1.1865 1.1865 1.1218 1.1218 1.2875 1.1637 0.9424
0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21603.62916825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94645377
PAW double counting = 18814.99275027 -18670.41980633
entropy T*S EENTRO = 0.01171451
eigenvalues EBANDS = -2130.48843859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25312069 eV
energy without entropy = -381.26483520 energy(sigma->0) = -381.25702553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8774543E-02 (-0.1001742E-03)
number of electron 183.9999984 magnetization
augmentation part 6.1073844 magnetization
Broyden mixing:
rms(total) = 0.40473E-02 rms(broyden)= 0.40452E-02
rms(prec ) = 0.47998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7733
6.0378 2.9311 2.4129 1.1097 1.1097 1.3636 1.3636 1.0280 1.0428 1.0428
0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21604.97993544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93697603
PAW double counting = 18820.40030538 -18675.82733487
entropy T*S EENTRO = 0.01171628
eigenvalues EBANDS = -2129.13699654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26189523 eV
energy without entropy = -381.27361152 energy(sigma->0) = -381.26580066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5496558E-02 (-0.2699412E-04)
number of electron 183.9999984 magnetization
augmentation part 6.1066618 magnetization
Broyden mixing:
rms(total) = 0.23980E-02 rms(broyden)= 0.23976E-02
rms(prec ) = 0.29938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
6.9780 3.6306 2.3824 2.3824 1.0473 1.0473 1.1895 1.1895 1.0351 1.0351
0.9133 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21605.71428277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93522863
PAW double counting = 18827.07174516 -18682.50050925
entropy T*S EENTRO = 0.01171165
eigenvalues EBANDS = -2128.40465912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26739179 eV
energy without entropy = -381.27910344 energy(sigma->0) = -381.27129567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4689539E-02 (-0.3231743E-04)
number of electron 183.9999984 magnetization
augmentation part 6.1066250 magnetization
Broyden mixing:
rms(total) = 0.13582E-02 rms(broyden)= 0.13575E-02
rms(prec ) = 0.16799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
7.3117 3.8843 2.4111 2.4111 1.0459 1.0459 1.1265 0.9171 0.9171 1.0494
1.0751 1.0751 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.49654782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92742151
PAW double counting = 18831.05175966 -18686.47955583
entropy T*S EENTRO = 0.01170945
eigenvalues EBANDS = -2127.62024222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27208133 eV
energy without entropy = -381.28379078 energy(sigma->0) = -381.27598448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1438988E-02 (-0.5416151E-05)
number of electron 183.9999984 magnetization
augmentation part 6.1066096 magnetization
Broyden mixing:
rms(total) = 0.87347E-03 rms(broyden)= 0.87315E-03
rms(prec ) = 0.11288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
7.8882 4.0879 2.5063 2.5063 1.6341 1.0478 1.0478 1.3253 1.1024 1.1024
1.0952 1.0952 0.9099 0.9099 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.66705034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92591788
PAW double counting = 18830.30380357 -18685.73140707
entropy T*S EENTRO = 0.01171158
eigenvalues EBANDS = -2127.44986986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27352032 eV
energy without entropy = -381.28523190 energy(sigma->0) = -381.27742418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1310650E-02 (-0.5275598E-05)
number of electron 183.9999984 magnetization
augmentation part 6.1067310 magnetization
Broyden mixing:
rms(total) = 0.47727E-03 rms(broyden)= 0.47701E-03
rms(prec ) = 0.64360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
8.0155 4.6951 2.5942 2.5942 1.8565 1.0336 1.0336 1.1054 1.1054 1.1882
1.1882 1.0352 1.0352 0.8838 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.76039031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92280967
PAW double counting = 18828.38891851 -18683.81612916
entropy T*S EENTRO = 0.01171271
eigenvalues EBANDS = -2127.35512632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27483097 eV
energy without entropy = -381.28654368 energy(sigma->0) = -381.27873520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5160106E-03 (-0.1578068E-05)
number of electron 183.9999984 magnetization
augmentation part 6.1067075 magnetization
Broyden mixing:
rms(total) = 0.30644E-03 rms(broyden)= 0.30637E-03
rms(prec ) = 0.42357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
8.4092 5.1636 2.9543 2.5521 2.0339 1.0479 1.0479 1.1813 1.1813 1.2804
1.2804 1.0740 1.0740 1.0195 0.9033 0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.80189076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92272515
PAW double counting = 18828.55968463 -18683.98711886
entropy T*S EENTRO = 0.01171214
eigenvalues EBANDS = -2127.31383321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27534698 eV
energy without entropy = -381.28705912 energy(sigma->0) = -381.27925102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3197914E-03 (-0.1081016E-05)
number of electron 183.9999984 magnetization
augmentation part 6.1067094 magnetization
Broyden mixing:
rms(total) = 0.20094E-03 rms(broyden)= 0.20082E-03
rms(prec ) = 0.26811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
8.4550 5.5552 3.0263 2.4582 2.3097 1.0430 1.0430 1.1660 1.1660 1.2484
1.2484 1.1687 1.1687 1.0584 1.0584 0.8721 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.84583843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92252071
PAW double counting = 18828.14011549 -18683.56755169
entropy T*S EENTRO = 0.01171143
eigenvalues EBANDS = -2127.26999820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27566677 eV
energy without entropy = -381.28737820 energy(sigma->0) = -381.27957058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1034640E-03 (-0.3779436E-06)
number of electron 183.9999984 magnetization
augmentation part 6.1067144 magnetization
Broyden mixing:
rms(total) = 0.19447E-03 rms(broyden)= 0.19443E-03
rms(prec ) = 0.23419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0074
8.4974 5.8191 3.1811 2.6031 2.3212 1.0490 1.0490 1.5211 1.5211 1.3108
1.3108 1.0806 1.0806 1.0844 1.0844 0.9203 0.9203 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.85391008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92247379
PAW double counting = 18828.26598259 -18683.69350624
entropy T*S EENTRO = 0.01171184
eigenvalues EBANDS = -2127.26189607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27577023 eV
energy without entropy = -381.28748208 energy(sigma->0) = -381.27967418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8499844E-04 (-0.3402676E-06)
number of electron 183.9999984 magnetization
augmentation part 6.1067125 magnetization
Broyden mixing:
rms(total) = 0.14047E-03 rms(broyden)= 0.14041E-03
rms(prec ) = 0.16143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
8.6647 6.1068 3.7082 2.6040 2.3851 2.1188 1.0523 1.0523 1.1976 1.1976
1.1220 1.1220 1.2562 1.2562 1.0687 1.0687 0.9142 0.9142 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.86112526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92242393
PAW double counting = 18828.24236685 -18683.66990398
entropy T*S EENTRO = 0.01171252
eigenvalues EBANDS = -2127.25470322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27585523 eV
energy without entropy = -381.28756775 energy(sigma->0) = -381.27975940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3140960E-04 (-0.1984570E-06)
number of electron 183.9999984 magnetization
augmentation part 6.1066948 magnetization
Broyden mixing:
rms(total) = 0.11427E-03 rms(broyden)= 0.11423E-03
rms(prec ) = 0.12629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
8.5908 6.3389 3.9482 2.6373 2.4106 1.9284 1.2781 1.2781 1.0522 1.0522
1.2940 1.2940 1.1295 1.1295 1.0656 1.0656 0.9366 0.9366 0.8850 0.8850
0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.87192442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92253376
PAW double counting = 18828.25693838 -18683.68446744
entropy T*S EENTRO = 0.01171249
eigenvalues EBANDS = -2127.24405334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27588664 eV
energy without entropy = -381.28759913 energy(sigma->0) = -381.27979080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8721187E-05 (-0.7260614E-07)
number of electron 183.9999984 magnetization
augmentation part 6.1066948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15246.09166833
-Hartree energ DENC = -21606.87440139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92253958
PAW double counting = 18828.20022980 -18683.62774537
entropy T*S EENTRO = 0.01171232
eigenvalues EBANDS = -2127.24160423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27589536 eV
energy without entropy = -381.28760768 energy(sigma->0) = -381.27979947
--------------------------------------------------------------------------------------------------------
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 -57.4420 2 -57.3786 3 -57.9050 4 -57.7250 5 -57.4028
6 -58.0449 7 -92.9493 8 -93.3998 9 -92.8907 10 -92.9767
11 -92.7891 12 -93.1153 13 -93.6936 14 -93.2262 15 -92.9739
16 -92.9048 17 -79.2819 18 -79.6067 19 -80.3705 20 -80.1539
21 -79.6791 22 -79.8117 23 -80.4168 24 -80.2329 25 -71.9164
26 -72.2483 27 -72.1366 28 -72.0814 29 -72.3970 30 -72.4016
31 -41.6250 32 -41.5110 33 -43.3132 34 -41.1624 35 -41.1300
36 -41.2395 37 -41.7155 38 -41.7546 39 -41.6799 40 -44.6743
41 -44.5914 42 -39.4152 43 -39.8355 44 -39.6398 45 -39.8826
46 -39.6094 47 -39.7951 48 -42.9767 49 -42.9735 50 -42.1609
51 -42.1843 52 -41.8917 53 -41.7739 54 -43.8400 55 -41.6382
56 -41.4839 57 -40.8491 58 -41.7409 59 -41.7474 60 -41.6672
61 -44.7713 62 -44.7097 63 -40.0233 64 -39.8100 65 -39.9737
66 -39.9750 67 -39.7424 68 -39.9665 69 -43.0850 70 -43.0561
71 -43.1297 72 -43.1623
E-fermi : -4.7956 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9710 2.00000
2 -24.9333 2.00000
3 -24.4674 2.00000
4 -24.3705 2.00000
5 -24.2797 2.00000
6 -24.0340 2.00000
7 -23.7234 2.00000
8 -23.4882 2.00000
9 -20.6199 2.00000
10 -20.5128 2.00000
11 -20.4732 2.00000
12 -20.1742 2.00000
13 -19.6196 2.00000
14 -19.1991 2.00000
15 -17.3182 2.00000
16 -17.1727 2.00000
17 -16.8248 2.00000
18 -16.6408 2.00000
19 -16.3347 2.00000
20 -16.2208 2.00000
21 -13.7168 2.00000
22 -13.5287 2.00000
23 -13.4276 2.00000
24 -13.2001 2.00000
25 -12.8670 2.00000
26 -12.8011 2.00000
27 -12.5265 2.00000
28 -12.4227 2.00000
29 -12.3915 2.00000
30 -12.1251 2.00000
31 -11.8981 2.00000
32 -11.5490 2.00000
33 -11.4945 2.00000
34 -11.4103 2.00000
35 -11.2909 2.00000
36 -11.1993 2.00000
37 -10.6112 2.00000
38 -10.3994 2.00000
39 -10.1683 2.00000
40 -10.1007 2.00000
41 -10.0055 2.00000
42 -9.8975 2.00000
43 -9.8670 2.00000
44 -9.7538 2.00000
45 -9.7306 2.00000
46 -9.6165 2.00000
47 -9.5182 2.00000
48 -9.5048 2.00000
49 -9.4299 2.00000
50 -9.3469 2.00000
51 -9.1701 2.00000
52 -9.0997 2.00000
53 -9.0832 2.00000
54 -8.9588 2.00000
55 -8.9303 2.00000
56 -8.8245 2.00000
57 -8.7800 2.00000
58 -8.7001 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.172 13.526 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.526 17.985 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.308 0.002 -0.003 8.430 -0.003 0.005
0.003 0.004 0.002 -4.306 0.001 -0.003 8.426 -0.001
-0.001 -0.001 -0.003 0.001 -4.302 0.005 -0.001 8.418
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-0.010 -0.013 -0.003 8.426 -0.001 0.005 -18.622 0.003
0.003 0.004 0.005 -0.001 8.418 -0.010 0.003 -18.606
total augmentation occupancy for first ion, spin component: 1
7.331 -3.118 0.093 0.192 -0.025 0.014 0.030 -0.004
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0.093 -0.069 1.592 -0.003 -0.006 0.138 -0.003 0.006
0.192 -0.153 -0.003 1.594 0.009 -0.003 0.133 -0.001
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0.030 -0.017 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4545.26125 4671.46193 6029.35600 579.41931 -555.37416 1116.00808
Hartree 6518.85251 6803.81541 8284.21662 542.77139 -471.69636 1101.76544
E(xc) -723.00742 -723.71241 -723.66574 0.00961 -0.31372 -0.20495
Local -13044.08451-13468.69614-16290.24959 -1124.84404 1005.77186 -2221.31136
n-local -63.86649 -60.89788 -60.26336 -2.03111 0.77372 -1.67338
augment 10.65259 10.37575 9.54565 -0.09319 1.43908 -0.06341
Kinetic 2740.53654 2740.02656 2723.77024 10.11059 17.47356 6.49310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8927829 -14.8640389 -14.5274448 5.3425581 -1.9260192 1.0135189
in kB -0.5149724 -2.6460918 -2.5861714 0.9510806 -0.3428694 0.1804263
external PRESSURE = -1.9157452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.305E+02 -.544E+02 -.363E+02 0.526E-12 0.995E-13 0.384E-12 -.305E+02 0.544E+02 0.363E+02 0.685E-03 -.150E-02 0.788E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71538 10.50518 5.11004 0.008453 -0.044759 -0.020422
8.29106 7.89299 4.39135 0.010744 0.018994 0.024113
4.38793 9.08092 3.63310 -0.013298 0.009267 -0.037233
19.47895 12.87012 7.08408 -0.286557 0.579447 -0.022344
16.83560 11.65530 7.73242 -1.447026 1.146547 -1.983978
17.60177 15.53294 7.06055 0.132164 -0.134806 0.054840
8.32136 9.75949 4.48426 -0.179053 -0.009462 -0.066976
5.32974 10.67644 3.90060 -0.080265 0.012620 0.033772
10.99381 10.72030 5.60078 -0.529779 0.120440 -0.245003
13.40599 9.35004 5.23292 0.613450 1.228322 0.267392
11.47251 8.36631 7.49254 -0.195841 -0.174421 0.200875
18.24932 11.60228 6.55278 -0.040734 0.164787 -0.062298
19.11119 14.58015 6.38769 0.062209 0.264576 -0.076512
18.84690 8.45859 6.30129 0.230326 0.231280 0.225658
16.84952 6.45413 5.24602 0.123295 0.094539 0.264105
16.71656 7.35296 8.18340 -0.100304 0.195996 0.024845
8.71481 10.38756 3.00430 -0.118534 0.024153 -0.000943
9.44164 10.23282 5.59224 -0.599158 -0.138086 0.229456
6.06819 11.21655 2.49765 -0.085703 0.039062 -0.096234
4.26674 11.88703 4.32497 -0.163730 0.017111 0.011840
17.68416 11.77771 5.00810 -0.114525 -0.230231 0.037903
18.72253 10.05175 6.72318 0.479103 -0.831427 -0.173773
18.92144 14.34330 4.73715 0.133255 -0.097055 0.123058
20.48034 15.52834 6.58142 -0.246298 -0.102297 -0.154705
11.95197 9.36841 6.14828 -0.371513 -0.149996 -0.019024
10.63350 9.14872 8.79766 0.274090 -0.168645 -0.330699
13.42262 11.14180 4.81162 1.961614 0.060715 1.776119
17.44965 7.45872 6.58745 -0.112211 -0.085953 -0.248952
17.79487 7.73102 9.46777 0.290542 -0.087391 0.166130
17.88684 5.19350 4.67136 -0.167854 0.211804 0.028378
6.38468 9.93337 5.99240 -0.051410 -0.006429 0.015891
6.98000 11.51510 5.46995 -0.025827 -0.002186 -0.014573
7.96350 10.82816 2.54950 0.085438 -0.057181 0.058195
8.13262 7.42954 5.37639 -0.007810 0.009041 0.007341
9.24255 7.51066 3.99037 -0.010173 0.025528 -0.001189
7.48896 7.55673 3.71738 -0.005444 -0.036387 -0.016189
3.59215 9.20938 2.88451 -0.026932 -0.023082 -0.025160
3.92044 8.73608 4.56829 -0.014869 -0.005149 0.016314
5.05178 8.27622 3.28346 0.008197 0.010489 -0.009874
5.50194 11.65812 1.84257 0.055866 -0.028634 0.044129
3.41602 11.62318 4.71037 0.052769 0.030163 -0.028575
11.44261 11.12625 4.23875 -0.832076 -0.110451 0.140291
11.08340 11.90368 6.54357 0.047929 -0.236545 -0.063603
14.45308 8.77646 6.17052 -0.034650 0.247028 -0.282475
13.61610 8.60668 3.93029 -0.391965 0.157825 0.217348
10.52999 7.33810 6.96327 -0.028005 -0.064214 0.117417
12.69362 7.72537 8.07834 -0.047250 0.091038 -0.125906
9.69964 9.49822 8.63266 -0.365830 0.044869 -0.097305
11.10869 9.76978 9.44212 0.233771 0.059864 0.094626
14.47847 11.32633 4.78080 -1.337334 0.568805 0.195597
12.92932 11.76228 5.62862 2.155429 -1.492984 -2.017884
19.17830 12.89065 8.14601 0.498874 0.163547 0.160166
20.55413 12.66988 6.98943 -0.016877 -0.033583 -0.059935
18.05408 12.49023 4.46198 0.103726 0.283049 0.042286
16.90387 11.85483 8.78473 0.298517 0.023086 0.644645
16.63647 10.60406 7.50931 -1.172793 -0.234955 0.541340
16.03533 12.34673 7.25541 0.795149 -1.158187 0.836705
17.56209 16.54747 6.62048 0.131518 -0.152366 -0.007261
17.64533 15.66366 8.15665 0.036481 -0.047072 -0.074888
16.62740 15.06381 6.83292 0.233909 -0.102616 -0.014030
19.10274 15.08153 4.13590 0.001512 0.076202 0.040746
20.46429 16.14943 7.32233 0.038853 0.146542 0.084807
19.14421 8.35469 4.84326 0.022928 -0.055093 -0.047837
20.00961 8.02152 7.12865 -0.006124 -0.175690 -0.099288
15.59729 5.80877 5.74394 0.062329 0.060023 0.020669
16.60121 7.31458 4.06266 -0.012494 0.059039 -0.055944
15.62057 8.35802 8.36686 0.049015 -0.100473 -0.124521
16.18428 5.96995 8.34886 0.047794 -0.020776 -0.017294
17.94768 8.70747 9.71373 -0.005689 -0.087768 0.031169
18.61221 7.16259 9.69644 -0.153143 0.125764 -0.077010
18.62293 5.42063 4.01087 0.089192 0.021377 -0.080655
18.16983 4.43050 5.27555 0.030640 -0.136589 0.102327
-----------------------------------------------------------------------------------
total drift: 0.008192 0.014546 0.005999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.2758953622 eV
energy without entropy= -381.2876076823 energy(sigma->0) = -381.27979947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.500 0.013 2.186
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.673 1.497 0.014 2.184
5 0.671 1.510 0.017 2.198
6 0.670 1.487 0.017 2.174
7 0.669 0.967 0.337 1.973
8 0.673 0.965 0.321 1.960
9 0.684 0.978 0.283 1.945
10 0.682 0.950 0.215 1.847
11 0.677 0.977 0.234 1.888
12 0.670 0.984 0.359 2.013
13 0.669 0.936 0.304 1.910
14 0.672 0.957 0.270 1.900
15 0.679 0.972 0.228 1.878
16 0.680 0.980 0.236 1.896
17 1.244 2.948 0.010 4.202
18 1.239 2.982 0.006 4.227
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.241 2.958 0.010 4.209
22 1.234 2.985 0.004 4.223
23 1.241 2.951 0.010 4.203
24 1.246 2.940 0.011 4.197
25 0.974 2.213 0.006 3.193
26 0.965 2.232 0.014 3.212
27 0.996 2.084 0.013 3.094
28 0.974 2.183 0.006 3.163
29 0.961 2.237 0.014 3.212
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
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 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.150 0.001 0.000 0.151
43 0.150 0.001 0.000 0.151
44 0.149 0.001 0.000 0.150
45 0.148 0.001 0.000 0.149
46 0.152 0.001 0.000 0.153
47 0.150 0.001 0.000 0.151
48 0.163 0.004 0.000 0.167
49 0.162 0.004 0.000 0.166
50 0.150 0.003 0.000 0.153
51 0.137 0.003 0.000 0.140
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.151 0.006 0.000 0.157
55 0.166 0.002 0.000 0.168
56 0.163 0.002 0.000 0.165
57 0.151 0.002 0.000 0.152
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.62 3.03 91.75
total amount of memory used by VASP MPI-rank0 563044. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8012. 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): 651.456
User time (sec): 580.278
System time (sec): 71.178
Elapsed time (sec): 652.243
Maximum memory used (kb): 1294024.
Average memory used (kb): N/A
Minor page faults: 333392
Major page faults: 0
Voluntary context switches: 11315