iterations/neb0_image09_iter67_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 12:00:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.524 0.346- 31 1.10 32 1.10 8 1.84 7 1.85
2 0.280 0.394 0.300- 34 1.10 36 1.10 35 1.10 7 1.85
3 0.150 0.453 0.248- 37 1.10 38 1.10 39 1.10 8 1.87
4 0.658 0.656 0.468- 53 1.08 52 1.11 13 1.88 12 2.02
5 0.574 0.579 0.544- 55 0.90 57 0.91 56 0.91 12 1.90
6 0.586 0.774 0.465- 60 1.09 58 1.09 59 1.09 13 1.85
7 0.278 0.486 0.306- 17 1.65 18 1.67 1 1.85 2 1.85
8 0.180 0.534 0.266- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.366 0.535 0.382- 43 1.37 18 1.64 25 1.74
10 0.444 0.468 0.327- 44 1.35 45 1.51 27 1.54 25 1.87
11 0.383 0.412 0.504- 46 1.45 47 1.50 26 1.75 25 1.86
12 0.615 0.579 0.447- 21 1.66 22 1.69 5 1.90 4 2.02
13 0.637 0.737 0.417- 24 1.58 23 1.66 6 1.85 4 1.88
14 0.628 0.421 0.415- 64 1.46 63 1.49 22 1.62 28 1.77
15 0.559 0.325 0.346- 65 1.48 66 1.50 30 1.73 28 1.76
16 0.556 0.369 0.542- 67 1.48 68 1.51 29 1.72 28 1.77
17 0.293 0.517 0.208- 33 0.97 7 1.65
18 0.313 0.515 0.383- 9 1.64 7 1.67
19 0.205 0.561 0.173- 40 0.96 8 1.68
20 0.144 0.594 0.294- 41 0.96 8 1.67
21 0.585 0.595 0.357- 54 0.94 12 1.66
22 0.633 0.500 0.437- 14 1.62 12 1.69
23 0.631 0.719 0.310- 61 0.96 13 1.66
24 0.678 0.787 0.428- 62 0.97 13 1.58
25 0.394 0.460 0.400- 9 1.74 11 1.86 10 1.87
26 0.358 0.459 0.589- 49 1.02 48 1.02 11 1.75
27 0.434 0.538 0.291- 50 0.82 10 1.54
28 0.578 0.376 0.433- 15 1.76 14 1.77 16 1.77
29 0.592 0.385 0.627- 70 0.99 69 1.02 16 1.72
30 0.592 0.262 0.306- 72 1.01 71 1.02 15 1.73
31 0.216 0.496 0.406- 1 1.10
32 0.236 0.574 0.369- 1 1.10
33 0.270 0.541 0.176- 17 0.97
34 0.275 0.371 0.365- 2 1.10
35 0.312 0.376 0.273- 2 1.10
36 0.254 0.376 0.254- 2 1.10
37 0.123 0.459 0.198- 3 1.10
38 0.135 0.436 0.311- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.583 0.129- 19 0.96
41 0.117 0.580 0.322- 20 0.96
42 0.375 0.564 0.274-
43 0.374 0.587 0.439- 9 1.37
44 0.479 0.459 0.383- 10 1.35
45 0.444 0.410 0.264- 10 1.51
46 0.352 0.359 0.480- 11 1.45
47 0.426 0.387 0.540- 11 1.50
48 0.325 0.473 0.583- 26 1.02
49 0.376 0.486 0.634- 26 1.02
50 0.450 0.571 0.299- 27 0.82
51 0.382 0.600 0.303-
52 0.652 0.653 0.541- 4 1.11
53 0.693 0.647 0.463- 4 1.08
54 0.592 0.622 0.308- 21 0.94
55 0.582 0.606 0.588- 5 0.90
56 0.577 0.537 0.569- 5 0.91
57 0.547 0.589 0.521- 5 0.91
58 0.584 0.823 0.434- 6 1.09
59 0.586 0.782 0.537- 6 1.09
60 0.555 0.750 0.448- 6 1.09
61 0.633 0.755 0.269- 23 0.96
62 0.680 0.815 0.481- 24 0.97
63 0.635 0.416 0.317- 14 1.49
64 0.665 0.394 0.467- 14 1.46
65 0.518 0.292 0.378- 15 1.48
66 0.550 0.367 0.266- 15 1.50
67 0.520 0.418 0.558- 16 1.48
68 0.537 0.299 0.550- 16 1.51
69 0.596 0.434 0.645- 29 1.02
70 0.620 0.359 0.642- 29 0.99
71 0.617 0.272 0.261- 30 1.02
72 0.601 0.222 0.344- 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)
0.225547880 0.524331570 0.346359240
0.279978100 0.394102010 0.299590640
0.149700460 0.453227550 0.247697040
0.657801870 0.656140210 0.467717210
0.574330010 0.578694920 0.543691790
0.586073580 0.774027990 0.464725980
0.277933150 0.486442530 0.305626910
0.179900490 0.533796440 0.265668860
0.366205900 0.535155760 0.381532500
0.444037970 0.467995260 0.327262600
0.382572920 0.412379080 0.503829630
0.615396880 0.579467150 0.446924250
0.637286890 0.736742620 0.417371700
0.628317360 0.420524340 0.414899910
0.558942120 0.325296340 0.346194800
0.555708420 0.369099940 0.541794750
0.292888860 0.516538820 0.207602660
0.313188470 0.514608500 0.383406000
0.205388390 0.561094050 0.172960370
0.144244750 0.594109040 0.294135580
0.584849110 0.594573650 0.356550300
0.633129750 0.499543830 0.437337380
0.630515180 0.718802230 0.310132080
0.677674590 0.786956270 0.427964860
0.393981090 0.460204300 0.400345710
0.357903760 0.458699180 0.589305510
0.433879420 0.538157830 0.290596550
0.578187200 0.376390860 0.433276140
0.592427310 0.385023740 0.627245150
0.592405880 0.261733380 0.306267730
0.215616370 0.495882250 0.405819310
0.236085420 0.574283180 0.369300380
0.269746300 0.541034600 0.175785630
0.274920270 0.370848910 0.365001420
0.311909990 0.375790290 0.273063150
0.253828470 0.375996210 0.254448700
0.123138560 0.458913870 0.197642130
0.134511230 0.436260110 0.310686220
0.172342600 0.413239590 0.225055630
0.187110050 0.582955970 0.128828610
0.116961480 0.579886070 0.321883730
0.374810240 0.564300730 0.274084660
0.374448060 0.587119990 0.438674330
0.478961440 0.458848090 0.382932580
0.443599250 0.409789690 0.263566950
0.352125640 0.359080700 0.480453660
0.426010890 0.387474390 0.539973850
0.325453890 0.473107620 0.582583920
0.376033260 0.485682040 0.633844100
0.449552670 0.571177600 0.299220350
0.381811760 0.599639170 0.302820240
0.652318620 0.652783000 0.540577450
0.693082640 0.647003780 0.463398650
0.592481810 0.622033420 0.308047090
0.582468840 0.605866730 0.588337470
0.576714100 0.537329550 0.568998740
0.547027280 0.589479850 0.521207240
0.584245770 0.823406550 0.434294910
0.585617490 0.782030800 0.536761390
0.554750840 0.749574600 0.447881150
0.632510070 0.755368220 0.269135860
0.680249150 0.814842520 0.480598250
0.634756710 0.416036660 0.316613790
0.665262040 0.393688960 0.467107960
0.517549490 0.292300980 0.377759860
0.549572490 0.367013120 0.265617700
0.519570910 0.417553510 0.558467930
0.537164460 0.299380700 0.549880860
0.595519440 0.433844790 0.644859370
0.619600080 0.358881130 0.641826170
0.616620640 0.271888120 0.260693080
0.601219420 0.221825690 0.344059680
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)
0.22554788 0.52433157 0.34635924
0.27997810 0.39410201 0.29959064
0.14970046 0.45322755 0.24769704
0.65780187 0.65614021 0.46771721
0.57433001 0.57869492 0.54369179
0.58607358 0.77402799 0.46472598
0.27793315 0.48644253 0.30562691
0.17990049 0.53379644 0.26566886
0.36620590 0.53515576 0.38153250
0.44403797 0.46799526 0.32726260
0.38257292 0.41237908 0.50382963
0.61539688 0.57946715 0.44692425
0.63728689 0.73674262 0.41737170
0.62831736 0.42052434 0.41489991
0.55894212 0.32529634 0.34619480
0.55570842 0.36909994 0.54179475
0.29288886 0.51653882 0.20760266
0.31318847 0.51460850 0.38340600
0.20538839 0.56109405 0.17296037
0.14424475 0.59410904 0.29413558
0.58484911 0.59457365 0.35655030
0.63312975 0.49954383 0.43733738
0.63051518 0.71880223 0.31013208
0.67767459 0.78695627 0.42796486
0.39398109 0.46020430 0.40034571
0.35790376 0.45869918 0.58930551
0.43387942 0.53815783 0.29059655
0.57818720 0.37639086 0.43327614
0.59242731 0.38502374 0.62724515
0.59240588 0.26173338 0.30626773
0.21561637 0.49588225 0.40581931
0.23608542 0.57428318 0.36930038
0.26974630 0.54103460 0.17578563
0.27492027 0.37084891 0.36500142
0.31190999 0.37579029 0.27306315
0.25382847 0.37599621 0.25444870
0.12313856 0.45891387 0.19764213
0.13451123 0.43626011 0.31068622
0.17234260 0.41323959 0.22505563
0.18711005 0.58295597 0.12882861
0.11696148 0.57988607 0.32188373
0.37481024 0.56430073 0.27408466
0.37444806 0.58711999 0.43867433
0.47896144 0.45884809 0.38293258
0.44359925 0.40978969 0.26356695
0.35212564 0.35908070 0.48045366
0.42601089 0.38747439 0.53997385
0.32545389 0.47310762 0.58258392
0.37603326 0.48568204 0.63384410
0.44955267 0.57117760 0.29922035
0.38181176 0.59963917 0.30282024
0.65231862 0.65278300 0.54057745
0.69308264 0.64700378 0.46339865
0.59248181 0.62203342 0.30804709
0.58246884 0.60586673 0.58833747
0.57671410 0.53732955 0.56899874
0.54702728 0.58947985 0.52120724
0.58424577 0.82340655 0.43429491
0.58561749 0.78203080 0.53676139
0.55475084 0.74957460 0.44788115
0.63251007 0.75536822 0.26913586
0.68024915 0.81484252 0.48059825
0.63475671 0.41603666 0.31661379
0.66526204 0.39368896 0.46710796
0.51754949 0.29230098 0.37775986
0.54957249 0.36701312 0.26561770
0.51957091 0.41755351 0.55846793
0.53716446 0.29938070 0.54988086
0.59551944 0.43384479 0.64485937
0.61960008 0.35888113 0.64182617
0.61662064 0.27188812 0.26069308
0.60121942 0.22182569 0.34405968
position of ions in cartesian coordinates (Angst):
6.76643640 10.48663140 5.19538860
8.39934300 7.88204020 4.49385960
4.49101380 9.06455100 3.71545560
19.73405610 13.12280420 7.01575815
17.22990030 11.57389840 8.15537685
17.58220740 15.48055980 6.97088970
8.33799450 9.72885060 4.58440365
5.39701470 10.67592880 3.98503290
10.98617700 10.70311520 5.72298750
13.32113910 9.35990520 4.90893900
11.47718760 8.24758160 7.55744445
18.46190640 11.58934300 6.70386375
19.11860670 14.73485240 6.26057550
18.84952080 8.41048680 6.22349865
16.76826360 6.50592680 5.19292200
16.67125260 7.38199880 8.12692125
8.78666580 10.33077640 3.11403990
9.39565410 10.29217000 5.75109000
6.16165170 11.22188100 2.59440555
4.32734250 11.88218080 4.41203370
17.54547330 11.89147300 5.34825450
18.99389250 9.99087660 6.56006070
18.91545540 14.37604460 4.65198120
20.33023770 15.73912540 6.41947290
11.81943270 9.20408600 6.00518565
10.73711280 9.17398360 8.83958265
13.01638260 10.76315660 4.35894825
17.34561600 7.52781720 6.49914210
17.77281930 7.70047480 9.40867725
17.77217640 5.23466760 4.59401595
6.46849110 9.91764500 6.08728965
7.08256260 11.48566360 5.53950570
8.09238900 10.82069200 2.63678445
8.24760810 7.41697820 5.47502130
9.35729970 7.51580580 4.09594725
7.61485410 7.51992420 3.81673050
3.69415680 9.17827740 2.96463195
4.03533690 8.72520220 4.66029330
5.17027800 8.26479180 3.37583445
5.61330150 11.65911940 1.93242915
3.50884440 11.59772140 4.82825595
11.24430720 11.28601460 4.11126990
11.23344180 11.74239980 6.58011495
14.36884320 9.17696180 5.74398870
13.30797750 8.19579380 3.95350425
10.56376920 7.18161400 7.20680490
12.78032670 7.74948780 8.09960775
9.76361670 9.46215240 8.73875880
11.28099780 9.71364080 9.50766150
13.48658010 11.42355200 4.48830525
11.45435280 11.99278340 4.54230360
19.56955860 13.05566000 8.10866175
20.79247920 12.94007560 6.95097975
17.77445430 12.44066840 4.62070635
17.47406520 12.11733460 8.82506205
17.30142300 10.74659100 8.53498110
16.41081840 11.78959700 7.81810860
17.52737310 16.46813100 6.51442365
17.56852470 15.64061600 8.05142085
16.64252520 14.99149200 6.71821725
18.97530210 15.10736440 4.03703790
20.40747450 16.29685040 7.20897375
19.04270130 8.32073320 4.74920685
19.95786120 7.87377920 7.00661940
15.52648470 5.84601960 5.66639790
16.48717470 7.34026240 3.98426550
15.58712730 8.35107020 8.37701895
16.11493380 5.98761400 8.24821290
17.86558320 8.67689580 9.67289055
18.58800240 7.17762260 9.62739255
18.49861920 5.43776240 3.91039620
18.03658260 4.43651380 5.16089520
--------------------------------------------------------------------------------------------------------
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 562996. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7964. 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 2379
Maximum index for augmentation-charges 1422 (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) : 0.1475734E+04 (-0.4438662E+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 = 15222.02145036
-Hartree energ DENC = -20697.17086452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54650747
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04465917
eigenvalues EBANDS = -1120.46877485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1475.73361148 eV
energy without entropy = 1475.77827065 energy(sigma->0) = 1475.74849787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1231014E+04 (-0.1154673E+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 = 15222.02145036
-Hartree energ DENC = -20697.17086452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54650747
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02482556
eigenvalues EBANDS = -2351.55196634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 244.71990472 eV
energy without entropy = 244.69507916 energy(sigma->0) = 244.71162953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6005438E+03 (-0.5965679E+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 = 15222.02145036
-Hartree energ DENC = -20697.17086452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54650747
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01222674
eigenvalues EBANDS = -2952.08315221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.82387998 eV
energy without entropy = -355.83610671 energy(sigma->0) = -355.82795556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7396395E+02 (-0.7361744E+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 = 15222.02145036
-Hartree energ DENC = -20697.17086452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54650747
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02543591
eigenvalues EBANDS = -3026.06030707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.78782567 eV
energy without entropy = -429.81326158 energy(sigma->0) = -429.79630430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1679380E+01 (-0.1675099E+01)
number of electron 184.0000068 magnetization
augmentation part 8.4765068 magnetization
Broyden mixing:
rms(total) = 0.44734E+01 rms(broyden)= 0.44709E+01
rms(prec ) = 0.46433E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -20697.17086452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.54650747
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02562109
eigenvalues EBANDS = -3027.73987205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.46720546 eV
energy without entropy = -431.49282655 energy(sigma->0) = -431.47574583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5204833E+02 (-0.1613147E+02)
number of electron 184.0000058 magnetization
augmentation part 6.4959777 magnetization
Broyden mixing:
rms(total) = 0.22061E+01 rms(broyden)= 0.22053E+01
rms(prec ) = 0.22458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21144.40232149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.89289519
PAW double counting = 10286.55234458 -10141.31480295
entropy T*S EENTRO = 0.01266220
eigenvalues EBANDS = -2549.42280774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.41887425 eV
energy without entropy = -379.43153646 energy(sigma->0) = -379.42309499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3920476E+01 (-0.1609173E+01)
number of electron 184.0000055 magnetization
augmentation part 6.1797764 magnetization
Broyden mixing:
rms(total) = 0.10945E+01 rms(broyden)= 0.10941E+01
rms(prec ) = 0.11204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.2587 1.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21293.12036500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.35125535
PAW double counting = 15533.12715549 -15388.68737657
entropy T*S EENTRO = 0.01295588
eigenvalues EBANDS = -2404.44517915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.49839803 eV
energy without entropy = -375.51135392 energy(sigma->0) = -375.50271666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1542370E+01 (-0.2467840E+00)
number of electron 184.0000056 magnetization
augmentation part 6.2813894 magnetization
Broyden mixing:
rms(total) = 0.47589E+00 rms(broyden)= 0.47584E+00
rms(prec ) = 0.49564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.2579 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21365.77269953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.11848332
PAW double counting = 17702.56685263 -17558.36269388
entropy T*S EENTRO = 0.01374648
eigenvalues EBANDS = -2333.78287264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.95602767 eV
energy without entropy = -373.96977415 energy(sigma->0) = -373.96060983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6812406E+00 (-0.8106761E-01)
number of electron 184.0000056 magnetization
augmentation part 6.2407074 magnetization
Broyden mixing:
rms(total) = 0.10138E+00 rms(broyden)= 0.10131E+00
rms(prec ) = 0.12270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
2.2449 1.0105 1.0105 1.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21459.44307355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.68948184
PAW double counting = 19585.65532315 -19441.81225273
entropy T*S EENTRO = 0.01499164
eigenvalues EBANDS = -2243.64241334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.27478705 eV
energy without entropy = -373.28977869 energy(sigma->0) = -373.27978426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6144449E-01 (-0.1242107E-01)
number of electron 184.0000056 magnetization
augmentation part 6.2348477 magnetization
Broyden mixing:
rms(total) = 0.76575E-01 rms(broyden)= 0.76553E-01
rms(prec ) = 0.94252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
2.1818 1.0887 1.0887 0.9105 1.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21481.15828696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.16669653
PAW double counting = 19620.73605231 -19476.82650332
entropy T*S EENTRO = 0.01524259
eigenvalues EBANDS = -2222.40969966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.21334255 eV
energy without entropy = -373.22858515 energy(sigma->0) = -373.21842342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4224097E-01 (-0.2673564E-02)
number of electron 184.0000056 magnetization
augmentation part 6.2368636 magnetization
Broyden mixing:
rms(total) = 0.41092E-01 rms(broyden)= 0.41084E-01
rms(prec ) = 0.59551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
2.3585 2.3585 1.0794 1.0794 0.9385 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21501.00819277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.49426740
PAW double counting = 19626.69645628 -19482.71417204
entropy T*S EENTRO = 0.01576826
eigenvalues EBANDS = -2202.91838467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.17110158 eV
energy without entropy = -373.18686984 energy(sigma->0) = -373.17635767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3116652E-01 (-0.1900666E-02)
number of electron 184.0000056 magnetization
augmentation part 6.2330908 magnetization
Broyden mixing:
rms(total) = 0.24066E-01 rms(broyden)= 0.24061E-01
rms(prec ) = 0.38159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.9244 2.4867 0.9714 1.1466 1.1466 1.0169 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21526.69681463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.93116381
PAW double counting = 19624.79218259 -19480.74988423
entropy T*S EENTRO = 0.01611951
eigenvalues EBANDS = -2177.69585808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.13993506 eV
energy without entropy = -373.15605458 energy(sigma->0) = -373.14530824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4791691E-02 (-0.2212186E-02)
number of electron 184.0000056 magnetization
augmentation part 6.2288919 magnetization
Broyden mixing:
rms(total) = 0.16682E-01 rms(broyden)= 0.16672E-01
rms(prec ) = 0.25091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
3.0014 2.5354 1.2823 1.2823 1.0071 1.0071 0.8539 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21547.05523688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.20488134
PAW double counting = 19606.65246385 -19462.58305812
entropy T*S EENTRO = 0.01643551
eigenvalues EBANDS = -2157.63378502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.13514337 eV
energy without entropy = -373.15157888 energy(sigma->0) = -373.14062188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1159712E-01 (-0.9882499E-03)
number of electron 184.0000056 magnetization
augmentation part 6.2297181 magnetization
Broyden mixing:
rms(total) = 0.13445E-01 rms(broyden)= 0.13434E-01
rms(prec ) = 0.18759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
3.3552 2.4584 1.4692 1.3269 1.3269 1.0775 1.0775 0.9285 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21557.33027680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.26010626
PAW double counting = 19576.42674651 -19432.35042406
entropy T*S EENTRO = 0.01681957
eigenvalues EBANDS = -2147.43286793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.14674049 eV
energy without entropy = -373.16356006 energy(sigma->0) = -373.15234701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1071807E-01 (-0.3903323E-03)
number of electron 184.0000056 magnetization
augmentation part 6.2286148 magnetization
Broyden mixing:
rms(total) = 0.62395E-02 rms(broyden)= 0.62341E-02
rms(prec ) = 0.10087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
5.2393 2.6166 2.3269 1.0803 1.0803 1.1545 1.0486 1.0486 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21567.22647708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.34121544
PAW double counting = 19573.92132635 -19429.84213144
entropy T*S EENTRO = 0.01725704
eigenvalues EBANDS = -2137.63180482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.15745856 eV
energy without entropy = -373.17471560 energy(sigma->0) = -373.16321091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7250445E-02 (-0.2222489E-03)
number of electron 184.0000056 magnetization
augmentation part 6.2287393 magnetization
Broyden mixing:
rms(total) = 0.55575E-02 rms(broyden)= 0.55552E-02
rms(prec ) = 0.70684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
5.7599 2.6778 2.3588 1.2623 1.2623 1.0348 1.0348 1.1870 1.0843 1.0145
0.8200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21574.85528585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.37744843
PAW double counting = 19562.79115191 -19418.70646704
entropy T*S EENTRO = 0.01757544
eigenvalues EBANDS = -2130.05228785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.16470901 eV
energy without entropy = -373.18228445 energy(sigma->0) = -373.17056749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8925557E-02 (-0.2204843E-03)
number of electron 184.0000056 magnetization
augmentation part 6.2290397 magnetization
Broyden mixing:
rms(total) = 0.74352E-02 rms(broyden)= 0.74315E-02
rms(prec ) = 0.81603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
5.8812 2.7122 2.3685 1.2646 1.2646 1.0529 1.0529 1.1610 1.0275 1.0275
0.7375 0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21577.00710049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.37786543
PAW double counting = 19567.03196468 -19422.94708304
entropy T*S EENTRO = 0.01761965
eigenvalues EBANDS = -2127.91005674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.17363456 eV
energy without entropy = -373.19125421 energy(sigma->0) = -373.17950778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5152050E-02 (-0.3956733E-04)
number of electron 184.0000056 magnetization
augmentation part 6.2284845 magnetization
Broyden mixing:
rms(total) = 0.39742E-02 rms(broyden)= 0.39735E-02
rms(prec ) = 0.46589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
6.5342 3.1028 2.4734 2.2509 0.9954 0.9954 1.2205 1.2205 1.0124 1.0124
0.9273 0.9273 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21577.52741475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.37306536
PAW double counting = 19575.14387907 -19431.05994530
entropy T*S EENTRO = 0.01766916
eigenvalues EBANDS = -2127.38919610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.17878661 eV
energy without entropy = -373.19645577 energy(sigma->0) = -373.18467633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7152614E-02 (-0.7873061E-04)
number of electron 184.0000056 magnetization
augmentation part 6.2285020 magnetization
Broyden mixing:
rms(total) = 0.18534E-02 rms(broyden)= 0.18509E-02
rms(prec ) = 0.22535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
7.3428 3.4805 2.3708 2.3708 0.9761 0.9761 1.2103 0.9560 0.9053 0.9053
1.1002 1.1002 1.0588 1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21578.67667123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.36399849
PAW double counting = 19585.78250321 -19441.69759377
entropy T*S EENTRO = 0.01772839
eigenvalues EBANDS = -2126.23906027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.18593923 eV
energy without entropy = -373.20366762 energy(sigma->0) = -373.19184869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1823144E-02 (-0.7336887E-05)
number of electron 184.0000056 magnetization
augmentation part 6.2283198 magnetization
Broyden mixing:
rms(total) = 0.13941E-02 rms(broyden)= 0.13937E-02
rms(prec ) = 0.16800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
7.6153 3.6687 2.3825 2.3825 0.9741 0.9741 1.4281 1.4281 1.1163 1.1163
1.0470 1.0470 0.8935 0.8526 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21578.95610864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.36144511
PAW double counting = 19585.50854504 -19441.42365631
entropy T*S EENTRO = 0.01771862
eigenvalues EBANDS = -2125.95886215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.18776237 eV
energy without entropy = -373.20548099 energy(sigma->0) = -373.19366858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1500532E-02 (-0.6247254E-05)
number of electron 184.0000056 magnetization
augmentation part 6.2283841 magnetization
Broyden mixing:
rms(total) = 0.71221E-03 rms(broyden)= 0.71196E-03
rms(prec ) = 0.94443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
7.6625 4.6780 2.4767 2.4767 1.4876 1.4876 0.9747 0.9747 1.3438 1.0553
1.0553 1.0180 1.0180 0.8593 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.04595752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35737384
PAW double counting = 19584.50551033 -19440.42024811
entropy T*S EENTRO = 0.01769977
eigenvalues EBANDS = -2125.86679717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.18926290 eV
energy without entropy = -373.20696267 energy(sigma->0) = -373.19516283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1054094E-02 (-0.4851579E-05)
number of electron 184.0000056 magnetization
augmentation part 6.2283320 magnetization
Broyden mixing:
rms(total) = 0.48810E-03 rms(broyden)= 0.48799E-03
rms(prec ) = 0.61564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
7.9410 5.0615 2.6101 2.6101 1.7823 1.7823 0.9710 0.9710 1.0909 1.0909
1.0401 1.0401 1.1056 1.1056 0.9259 0.8616 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.14769947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35641303
PAW double counting = 19585.05417204 -19440.96926908
entropy T*S EENTRO = 0.01768335
eigenvalues EBANDS = -2125.76477282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19031700 eV
energy without entropy = -373.20800035 energy(sigma->0) = -373.19621145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4604499E-03 (-0.1321869E-05)
number of electron 184.0000056 magnetization
augmentation part 6.2283474 magnetization
Broyden mixing:
rms(total) = 0.24408E-03 rms(broyden)= 0.24401E-03
rms(prec ) = 0.33554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
8.2149 5.4926 2.7654 2.6076 2.2441 1.4321 1.4321 0.9728 0.9728 1.3060
1.0777 1.0777 1.0461 1.0461 1.1186 0.8849 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.21712971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35582799
PAW double counting = 19583.45450354 -19439.36949975
entropy T*S EENTRO = 0.01767456
eigenvalues EBANDS = -2125.69531004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19077745 eV
energy without entropy = -373.20845200 energy(sigma->0) = -373.19666896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2082818E-03 (-0.6636929E-06)
number of electron 184.0000056 magnetization
augmentation part 6.2283937 magnetization
Broyden mixing:
rms(total) = 0.17877E-03 rms(broyden)= 0.17870E-03
rms(prec ) = 0.22880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0074
8.4525 5.7567 3.4092 2.4314 2.4314 1.9458 1.5383 0.9709 0.9709 1.1062
1.1062 1.1700 1.1700 1.0247 1.0247 0.9826 0.8929 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.25280228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35571784
PAW double counting = 19583.04162934 -19438.95653912
entropy T*S EENTRO = 0.01767205
eigenvalues EBANDS = -2125.65981951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19098573 eV
energy without entropy = -373.20865778 energy(sigma->0) = -373.19687641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1053590E-03 (-0.4239016E-06)
number of electron 184.0000056 magnetization
augmentation part 6.2283851 magnetization
Broyden mixing:
rms(total) = 0.13897E-03 rms(broyden)= 0.13893E-03
rms(prec ) = 0.16171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0030
8.6244 5.9660 3.7061 2.4921 2.3416 1.9676 0.9719 0.9719 1.2815 1.2815
1.3318 1.3318 1.0559 1.0559 1.0355 1.0355 0.9053 0.9053 0.8996 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.29180587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35621903
PAW double counting = 19583.00540246 -19438.92032656
entropy T*S EENTRO = 0.01767137
eigenvalues EBANDS = -2125.62140746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19109109 eV
energy without entropy = -373.20876245 energy(sigma->0) = -373.19698154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2511018E-04 (-0.1448988E-06)
number of electron 184.0000056 magnetization
augmentation part 6.2283685 magnetization
Broyden mixing:
rms(total) = 0.71497E-04 rms(broyden)= 0.71463E-04
rms(prec ) = 0.92829E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
8.5724 6.3478 4.0466 2.4962 2.4962 1.9112 1.9112 0.9714 0.9714 1.5031
1.2278 1.2278 1.1527 1.1527 1.0378 1.0378 0.9710 0.9710 0.8799 0.8805
0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.30395100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35637055
PAW double counting = 19583.05474729 -19438.96970639
entropy T*S EENTRO = 0.01767065
eigenvalues EBANDS = -2125.60940324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19111620 eV
energy without entropy = -373.20878685 energy(sigma->0) = -373.19700641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2930347E-04 (-0.1566269E-06)
number of electron 184.0000056 magnetization
augmentation part 6.2283575 magnetization
Broyden mixing:
rms(total) = 0.11225E-03 rms(broyden)= 0.11220E-03
rms(prec ) = 0.12011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
8.7294 6.5557 4.1578 2.5636 2.5636 2.0011 1.8702 1.2514 1.2514 0.9721
0.9721 1.2158 1.2158 1.0653 1.0653 1.0110 1.0110 1.0633 0.9156 0.9156
0.8760 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.31039055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35648275
PAW double counting = 19583.27102368 -19439.18598065
entropy T*S EENTRO = 0.01767068
eigenvalues EBANDS = -2125.60310736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19114550 eV
energy without entropy = -373.20881619 energy(sigma->0) = -373.19703573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3571045E-05 (-0.4414484E-07)
number of electron 184.0000056 magnetization
augmentation part 6.2283575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.02145036
-Hartree energ DENC = -21579.30994091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.35636353
PAW double counting = 19583.26972314 -19439.18466677
entropy T*S EENTRO = 0.01767127
eigenvalues EBANDS = -2125.60345529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.19114907 eV
energy without entropy = -373.20882034 energy(sigma->0) = -373.19703950
--------------------------------------------------------------------------------------------------------
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 -57.7329 2 -57.6236 3 -58.1175 4 -57.4548 5 -56.8291
6 -57.7685 7 -93.3412 8 -93.6459 9 -94.0175 10 -91.3351
11 -92.7459 12 -93.2962 13 -93.2622 14 -92.9110 15 -92.5534
16 -92.7024 17 -79.8041 18 -80.1458 19 -80.6222 20 -80.3938
21 -79.4029 22 -79.5818 23 -80.2152 24 -80.3730 25 -71.1858
26 -72.2783 27 -70.2857 28 -71.8173 29 -72.3007 30 -72.0903
31 -41.9989 32 -41.8568 33 -43.8884 34 -41.4400 35 -41.3262
36 -41.5258 37 -41.9030 38 -41.9566 39 -41.8814 40 -45.0055
41 -44.9283 42 -43.2166 43 -41.2406 44 -39.5151 45 -38.5957
46 -39.9221 47 -39.7747 48 -42.9571 49 -42.9945 50 -45.8161
51 -43.1851 52 -41.4472 53 -41.5410 54 -44.0697 55 -43.8291
56 -43.4785 57 -43.3575 58 -41.7831 59 -41.7242 60 -41.6170
61 -44.7496 62 -44.8468 63 -39.5962 64 -39.7813 65 -39.5739
66 -39.4099 67 -39.6583 68 -39.6048 69 -43.0383 70 -43.2787
71 -42.7852 72 -42.8586
E-fermi : -4.1327 XC(G=0): -1.0230 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2100 2.00000
2 -25.1566 2.00000
3 -24.6786 2.00000
4 -24.5441 2.00000
5 -24.5038 2.00000
6 -24.0094 2.00000
7 -23.9893 2.00000
8 -23.4524 2.00000
9 -20.5368 2.00000
10 -20.2598 2.00000
11 -20.2202 2.00000
12 -19.8082 2.00000
13 -19.3571 2.00000
14 -18.3372 2.00000
15 -17.7827 2.00000
16 -17.4863 2.00000
17 -17.0622 2.00000
18 -16.9369 2.00000
19 -16.5478 2.00000
20 -16.2623 2.00000
21 -14.3425 2.00000
22 -13.7288 2.00000
23 -13.7108 2.00000
24 -13.4640 2.00000
25 -12.9890 2.00000
26 -12.6657 2.00000
27 -12.6162 2.00000
28 -12.5303 2.00000
29 -12.4544 2.00000
30 -12.3860 2.00000
31 -11.8822 2.00000
32 -11.7863 2.00000
33 -11.5291 2.00000
34 -11.5129 2.00000
35 -11.4352 2.00000
36 -11.1974 2.00000
37 -10.4753 2.00000
38 -10.4520 2.00000
39 -10.2289 2.00000
40 -10.2040 2.00000
41 -10.1134 2.00000
42 -10.0284 2.00000
43 -9.9666 2.00000
44 -9.8984 2.00000
45 -9.7858 2.00000
46 -9.7700 2.00000
47 -9.6405 2.00000
48 -9.5572 2.00000
49 -9.5038 2.00000
50 -9.3921 2.00000
51 -9.2825 2.00000
52 -9.2483 2.00000
53 -9.2031 2.00000
54 -8.9831 2.00000
55 -8.8538 2.00000
56 -8.7796 2.00000
57 -8.7476 2.00000
58 -8.6287 2.00000
59 -8.6012 2.00000
60 -8.4536 2.00000
61 -8.3763 2.00000
62 -8.2549 2.00000
63 -8.2144 2.00000
64 -8.1375 2.00000
65 -8.0405 2.00000
66 -7.9878 2.00000
67 -7.9747 2.00000
68 -7.7360 2.00000
69 -7.7179 2.00000
70 -7.7143 2.00000
71 -7.6085 2.00000
72 -7.4911 2.00000
73 -7.4606 2.00000
74 -7.3039 2.00000
75 -7.2485 2.00000
76 -7.0389 2.00000
77 -6.9504 2.00000
78 -6.9165 2.00000
79 -6.7732 2.00000
80 -6.6704 2.00000
81 -6.6468 2.00000
82 -6.4880 2.00000
83 -6.2115 2.00000
84 -6.1659 2.00000
85 -5.9150 2.00000
86 -5.7330 2.00000
87 -5.5798 2.00000
88 -5.3982 2.00000
89 -5.1664 2.00000
90 -4.9056 2.00000
91 -4.5106 2.02247
92 -4.2917 1.97753
93 -1.5200 -0.00000
94 -0.8878 -0.00000
95 -0.6975 -0.00000
96 -0.4039 -0.00000
97 -0.2508 -0.00000
98 -0.1668 -0.00000
99 -0.0806 -0.00000
100 0.0035 -0.00000
101 0.0584 -0.00000
102 0.2068 -0.00000
103 0.2284 -0.00000
104 0.2817 -0.00000
105 0.3452 -0.00000
106 0.4075 -0.00000
107 0.4444 -0.00000
108 0.4704 -0.00000
109 0.5164 -0.00000
110 0.5866 -0.00000
111 0.6292 -0.00000
112 0.6661 -0.00000
113 0.6856 -0.00000
114 0.7050 -0.00000
115 0.7372 -0.00000
116 0.7679 -0.00000
117 0.8078 -0.00000
118 0.8263 -0.00000
119 0.8507 -0.00000
120 0.8777 -0.00000
121 0.9508 -0.00000
122 0.9554 -0.00000
123 0.9902 -0.00000
124 1.0241 -0.00000
125 1.0327 -0.00000
126 1.0624 -0.00000
127 1.1063 -0.00000
128 1.1313 -0.00000
129 1.1477 -0.00000
--------------------------------------------------------------------------------------------------------
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
10.191 13.552 0.001 0.003 -0.000 -0.003 -0.010 0.000
13.552 18.020 0.001 0.004 -0.000 -0.004 -0.013 0.000
0.001 0.001 -4.323 0.002 -0.003 8.458 -0.003 0.005
0.003 0.004 0.002 -4.321 0.001 -0.003 8.454 -0.001
-0.000 -0.000 -0.003 0.001 -4.317 0.005 -0.001 8.446
-0.003 -0.004 8.458 -0.003 0.005 -18.683 0.006 -0.010
-0.010 -0.013 -0.003 8.454 -0.001 0.006 -18.676 0.002
0.000 0.000 0.005 -0.001 8.446 -0.010 0.002 -18.659
total augmentation occupancy for first ion, spin component: 1
7.489 -3.210 0.075 0.174 0.026 0.011 0.028 0.005
-3.210 1.403 -0.056 -0.142 -0.012 -0.006 -0.016 -0.003
0.075 -0.056 1.600 -0.006 -0.007 0.139 -0.004 0.006
0.174 -0.142 -0.006 1.610 0.015 -0.004 0.135 0.000
0.026 -0.012 -0.007 0.015 1.651 0.006 0.000 0.129
0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.135 0.000 -0.001 0.012 -0.000
0.005 -0.003 0.006 0.000 0.129 0.001 -0.000 0.011
------------------------ 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 4316.97219 4711.18096 6193.85579 447.29960 -582.26992 1129.31098
Hartree 6354.61335 6786.96187 8437.73691 418.39073 -481.18916 1041.78705
E(xc) -727.19836 -727.90383 -727.05363 0.06640 -0.55406 -0.32804
Local -12659.60644-13472.12203-16594.94174 -858.13153 1035.36047 -2153.45435
n-local -72.63949 -59.95681 -74.43628 -2.48745 2.76427 5.36146
augment 11.03036 9.65345 9.68321 -0.29599 1.41659 -1.05087
Kinetic 2775.57345 2760.69798 2742.11817 -2.48167 23.89027 -9.43505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.5078119 21.2743301 -0.2748325 2.3600862 -0.5815513 12.1911748
in kB 2.0486173 3.7872499 -0.0489256 0.4201418 -0.1035276 2.1702693
external PRESSURE = 1.9289805 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
-----------------------------------------------------------------------------------------------
0.122E+03 -.312E+02 -.108E+03 -.122E+03 0.303E+02 0.105E+03 -.167E+00 0.970E+00 0.317E+01 0.420E-04 -.386E-04 0.104E-03
0.688E+02 0.191E+03 0.266E+02 -.681E+02 -.188E+03 -.263E+02 -.713E+00 -.265E+01 -.214E+00 0.242E-04 0.110E-04 0.785E-04
0.164E+03 0.114E+03 0.288E+02 -.162E+03 -.112E+03 -.288E+02 -.169E+01 -.250E+01 -.125E+00 0.446E-04 0.369E-04 0.113E-04
-.170E+03 -.181E+02 -.621E+02 0.167E+03 0.191E+02 0.583E+02 0.344E+00 -.285E+01 0.431E+01 0.160E-04 -.358E-04 -.560E-04
0.250E+02 -.510E+02 -.131E+03 -.208E+02 0.511E+02 0.122E+03 0.189E+01 -.442E+00 -.197E+00 0.283E-04 0.679E-04 0.787E-05
0.659E+02 -.136E+03 -.629E+02 -.636E+02 0.134E+03 0.621E+02 -.253E+01 0.272E+01 0.801E+00 -.292E-05 -.161E-03 0.562E-04
0.991E+02 0.670E+02 0.179E+01 -.102E+03 -.687E+02 -.272E+01 0.333E+01 0.172E+01 0.104E+01 0.110E-03 0.132E-04 0.346E-03
0.133E+03 0.195E+02 -.137E+02 -.132E+03 -.227E+02 0.161E+02 -.368E+00 0.326E+01 -.253E+01 -.938E-04 0.212E-04 0.145E-03
-.157E+02 -.159E+03 -.187E+02 0.162E+02 0.156E+03 0.302E+02 0.101E+01 -.110E+00 -.117E+02 -.212E-03 -.857E-04 0.109E-03
-.850E+02 0.121E+03 0.710E+02 0.887E+02 -.114E+03 -.721E+02 -.602E+01 -.124E+02 0.233E+01 -.606E-04 -.255E-04 0.124E-04
0.571E+01 0.156E+03 -.885E+02 -.614E+01 -.159E+03 0.899E+02 0.117E+01 0.464E+01 -.265E+01 -.724E-04 0.263E-04 -.682E-04
-.115E+03 -.453E+02 -.562E+02 0.111E+03 0.478E+02 0.579E+02 0.429E+01 -.228E+01 -.220E+01 -.368E-04 0.152E-03 -.898E-04
-.302E+02 -.749E+02 -.385E+02 0.307E+02 0.754E+02 0.418E+02 -.161E+01 -.315E+01 -.296E+01 0.880E-04 -.866E-04 0.777E-05
-.182E+03 0.117E+03 0.573E+02 0.185E+03 -.118E+03 -.595E+02 -.408E+01 0.127E+01 0.157E+01 0.245E-03 -.128E-03 -.118E-03
0.419E+02 0.975E+02 0.869E+02 -.447E+02 -.983E+02 -.894E+02 0.252E+01 0.923E+00 0.206E+01 0.342E-04 -.171E-03 -.151E-03
0.615E+02 0.113E+03 -.949E+02 -.637E+02 -.113E+03 0.970E+02 0.211E+01 -.505E+00 -.239E+01 0.387E-04 -.652E-04 0.140E-03
-.564E+02 -.453E+02 0.275E+03 0.908E+02 0.369E+02 -.285E+03 -.342E+02 0.842E+01 0.102E+02 -.435E-04 -.367E-04 0.158E-04
0.121E+03 -.928E+02 -.160E+03 -.132E+03 0.941E+02 0.181E+03 0.116E+02 -.642E+00 -.216E+02 -.587E-04 -.612E-04 0.272E-03
0.786E+02 -.123E+03 0.244E+03 -.441E+02 0.115E+03 -.240E+03 -.344E+02 0.753E+01 -.302E+01 0.388E-04 -.148E-03 -.692E-06
0.251E+03 -.230E+03 -.503E+02 -.236E+03 0.265E+03 0.410E+02 -.147E+02 -.345E+02 0.907E+01 0.147E-03 -.147E-04 0.121E-03
0.731E+02 -.247E+02 0.190E+03 -.101E+03 0.511E+01 -.182E+03 0.277E+02 0.184E+02 -.618E+01 0.858E-04 0.101E-04 -.194E-03
-.272E+03 0.451E+02 -.151E+01 0.284E+03 -.415E+02 0.506E+01 -.125E+02 -.173E+01 -.298E+01 0.927E-04 -.872E-04 -.145E-03
-.777E+02 -.770E+02 0.267E+03 0.727E+02 0.394E+02 -.270E+03 0.501E+01 0.373E+02 0.373E+01 0.304E-04 -.310E-03 -.917E-04
-.290E+03 -.229E+03 0.369E+01 0.314E+03 0.227E+03 -.321E+02 -.226E+02 0.380E+01 0.286E+02 0.592E-04 -.348E-03 -.413E-04
-.131E+02 0.118E+03 -.301E+02 0.156E+02 -.124E+03 0.276E+02 -.233E+01 0.605E+01 0.344E+01 -.156E-03 -.159E-04 0.649E-04
0.811E+02 0.238E+02 -.207E+03 -.790E+02 -.355E+02 0.208E+03 -.207E+01 0.113E+02 -.908E+00 -.121E-03 0.953E-04 -.104E-04
-.357E+02 -.110E+03 0.179E+03 0.113E+02 0.995E+02 -.195E+03 0.143E+02 0.131E+01 0.117E+02 0.194E-04 0.915E-04 -.584E-04
-.345E+02 0.103E+03 0.103E+02 0.321E+02 -.101E+03 -.109E+02 0.290E+01 -.194E+01 0.105E+01 0.174E-03 -.534E-04 -.548E-04
-.814E+02 0.955E+02 -.204E+03 0.690E+02 -.101E+03 0.208E+03 0.115E+02 0.668E+01 -.367E+01 0.119E-03 -.489E-04 -.733E-04
-.750E+02 0.182E+03 0.103E+03 0.611E+02 -.182E+03 -.108E+03 0.141E+02 -.123E+00 0.516E+01 -.128E-04 0.105E-03 0.481E-04
0.469E+02 0.282E+02 -.739E+02 -.485E+02 -.309E+02 0.783E+02 0.141E+01 0.272E+01 -.436E+01 0.109E-04 0.586E-05 0.242E-04
0.117E+02 -.757E+02 -.422E+02 -.102E+02 0.806E+02 0.439E+02 -.153E+01 -.481E+01 -.172E+01 0.980E-05 -.302E-04 0.263E-04
0.448E+02 -.542E+02 0.814E+02 -.507E+02 0.584E+02 -.856E+02 0.574E+01 -.413E+01 0.419E+01 -.583E-04 0.398E-04 -.539E-04
0.293E+02 0.653E+02 -.501E+02 -.301E+02 -.678E+02 0.551E+02 0.698E+00 0.236E+01 -.486E+01 0.167E-04 -.240E-05 0.228E-04
-.326E+02 0.618E+02 0.341E+02 0.374E+02 -.635E+02 -.360E+02 -.474E+01 0.186E+01 0.196E+01 0.157E-04 -.163E-04 0.173E-04
0.518E+02 0.610E+02 0.421E+02 -.557E+02 -.629E+02 -.455E+02 0.379E+01 0.185E+01 0.334E+01 0.904E-05 -.664E-05 0.283E-05
0.738E+02 0.151E+02 0.474E+02 -.778E+02 -.146E+02 -.511E+02 0.389E+01 -.515E+00 0.368E+01 0.383E-04 -.342E-05 0.158E-04
0.588E+02 0.406E+02 -.479E+02 -.611E+02 -.423E+02 0.524E+02 0.221E+01 0.171E+01 -.455E+01 0.245E-04 0.212E-04 -.865E-05
0.531E+01 0.682E+02 0.276E+02 -.210E+01 -.720E+02 -.293E+02 -.326E+01 0.392E+01 0.166E+01 -.560E-05 0.291E-04 0.292E-05
0.665E+02 -.593E+02 0.956E+02 -.713E+02 0.634E+02 -.102E+03 0.465E+01 -.391E+01 0.593E+01 -.249E-04 0.387E-05 -.529E-04
0.114E+03 0.414E+01 -.485E+02 -.122E+03 -.648E+01 0.524E+02 0.735E+01 0.228E+01 -.372E+01 0.126E-03 0.309E-04 -.271E-04
0.113E+02 -.290E+02 0.496E+02 -.114E+02 0.279E+02 -.530E+02 0.294E+00 0.271E+01 0.313E+01 0.252E-05 0.124E-04 0.661E-05
-.353E+00 -.632E+02 -.382E+02 0.143E+01 0.682E+02 0.422E+02 -.780E+00 -.286E+01 -.252E+01 -.786E-05 -.973E-06 0.183E-04
-.264E+02 0.119E+02 -.104E+02 0.321E+02 -.129E+02 0.149E+02 -.293E+01 0.460E+00 -.238E+01 -.790E-06 -.596E-05 0.233E-05
-.447E+01 0.446E+02 0.440E+02 0.439E+01 -.469E+02 -.459E+02 0.595E-02 0.226E+01 0.187E+01 -.439E-05 -.174E-04 -.104E-05
0.286E+02 0.618E+02 -.103E+02 -.312E+02 -.649E+02 0.936E+01 0.207E+01 0.245E+01 0.854E+00 -.882E-05 -.105E-04 -.150E-04
-.190E+02 0.366E+02 -.324E+02 0.216E+02 -.376E+02 0.334E+02 -.269E+01 0.102E+01 -.112E+01 -.145E-04 -.122E-05 -.208E-04
0.859E+02 -.171E+02 -.325E+02 -.925E+02 0.191E+02 0.321E+02 0.683E+01 -.192E+01 0.720E+00 -.214E-04 0.118E-04 -.378E-05
-.255E+02 -.395E+02 -.790E+02 0.292E+02 0.433E+02 0.837E+02 -.391E+01 -.374E+01 -.480E+01 -.156E-04 0.238E-04 -.820E-05
-.542E+02 -.931E+02 0.979E+01 0.714E+02 0.118E+03 -.556E+01 -.764E+01 -.105E+02 -.206E+01 0.251E-04 0.548E-04 -.117E-04
0.139E+01 -.734E+02 0.149E+02 -.157E+01 0.763E+02 -.145E+02 -.178E+01 -.354E+01 -.104E+01 0.861E-05 0.260E-04 0.961E-05
-.308E+02 -.956E+01 -.797E+02 0.301E+02 0.980E+01 0.850E+02 0.689E+00 0.406E+00 -.510E+01 0.156E-05 0.384E-06 -.982E-05
-.986E+02 0.819E+01 -.760E+01 0.105E+03 -.929E+01 0.669E+01 -.564E+01 0.998E+00 0.223E+00 -.314E-04 -.605E-05 -.111E-04
-.153E+02 -.493E+02 0.105E+03 0.181E+02 0.558E+02 -.113E+03 -.205E+01 -.543E+01 0.731E+01 -.110E-04 -.478E-04 0.159E-04
-.141E+02 -.500E+02 -.849E+02 0.197E+02 0.632E+02 0.100E+03 -.249E+01 -.549E+01 -.704E+01 -.306E-05 0.874E-05 0.310E-05
-.184E+01 0.426E+02 -.628E+02 0.280E+01 -.601E+02 0.703E+02 -.791E+00 0.794E+01 -.378E+01 0.548E-05 0.168E-04 0.438E-05
0.705E+02 -.293E+02 -.706E+01 -.879E+02 0.336E+02 0.399E-01 0.807E+01 -.218E+01 0.338E+01 0.508E-05 0.147E-04 0.785E-05
0.168E+02 -.821E+02 0.155E+02 -.173E+02 0.877E+02 -.179E+02 0.349E+00 -.499E+01 0.228E+01 -.487E-05 -.743E-04 0.267E-04
0.967E+01 -.374E+02 -.726E+02 -.963E+01 0.381E+02 0.783E+02 0.178E+00 -.815E+00 -.542E+01 0.914E-07 -.316E-04 0.107E-04
0.644E+02 -.107E+02 0.298E+01 -.695E+02 0.787E+01 -.441E+01 0.485E+01 0.246E+01 0.128E+01 0.150E-04 -.231E-04 0.968E-05
-.168E+02 -.860E+02 0.945E+02 0.174E+02 0.930E+02 -.101E+03 -.545E+00 -.647E+01 0.576E+01 -.257E-05 -.520E-04 -.315E-04
-.417E+02 -.816E+02 -.807E+02 0.426E+02 0.864E+02 0.872E+02 -.879E+00 -.485E+01 -.667E+01 -.675E-05 -.102E-03 -.523E-04
-.420E+02 0.137E+02 0.555E+02 0.426E+02 -.141E+02 -.586E+02 -.392E+00 0.675E-01 0.306E+01 0.325E-04 -.384E-05 -.226E-04
-.709E+02 0.330E+02 -.174E+02 0.738E+02 -.347E+02 0.194E+02 -.250E+01 0.111E+01 -.177E+01 0.191E-04 -.185E-04 -.123E-04
0.345E+02 0.459E+02 0.784E+00 -.372E+02 -.473E+02 0.315E+00 0.265E+01 0.141E+01 -.912E+00 -.616E-05 -.263E-04 -.417E-05
0.450E+01 0.459E+00 0.532E+02 -.506E+01 0.125E+01 -.556E+02 0.637E+00 -.171E+01 0.249E+01 0.221E-04 -.308E-05 -.914E-05
0.316E+02 -.449E+01 -.299E+02 -.342E+02 0.679E+01 0.304E+02 0.238E+01 -.206E+01 -.543E+00 0.281E-05 -.169E-05 0.544E-05
0.160E+02 0.585E+02 -.239E+02 -.170E+02 -.611E+02 0.241E+02 0.116E+01 0.276E+01 -.260E+00 0.104E-04 -.142E-04 -.204E-04
-.230E+02 -.543E+02 -.584E+02 0.237E+02 0.612E+02 0.605E+02 -.572E+00 -.693E+01 -.193E+01 0.152E-04 -.281E-04 -.132E-04
-.807E+02 0.569E+02 -.465E+02 0.879E+02 -.616E+02 0.485E+02 -.635E+01 0.415E+01 -.180E+01 -.185E-05 0.130E-04 -.313E-04
-.697E+02 0.131E+02 0.669E+02 0.747E+02 -.116E+02 -.718E+02 -.504E+01 -.141E+01 0.490E+01 -.296E-04 0.290E-04 0.483E-04
-.339E+02 0.866E+02 -.290E+02 0.357E+02 -.925E+02 0.331E+02 -.182E+01 0.576E+01 -.400E+01 -.247E-04 0.816E-04 -.169E-04
-----------------------------------------------------------------------------------------------
0.346E+02 -.249E+02 -.105E+02 0.924E-13 0.128E-12 0.185E-12 -.345E+02 0.249E+02 0.105E+02 0.699E-03 -.140E-02 0.232E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76644 10.48663 5.19539 -0.161756 0.038957 0.023862
8.39934 7.88204 4.49386 -0.028038 -0.195542 0.039738
4.49101 9.06455 3.71546 -0.060440 -0.008067 -0.056493
19.73406 13.12280 7.01576 -2.113331 -1.879373 0.525609
17.22990 11.57390 8.15538 6.096152 -0.373629 -8.745334
17.58221 15.48056 6.97089 -0.250919 0.118031 0.059204
8.33799 9.72885 4.58440 0.348467 0.048517 0.104135
5.39701 10.67593 3.98503 -0.136035 0.046718 -0.087324
10.98618 10.70312 5.72299 1.526034 -3.610391 -0.168848
13.32114 9.35991 4.90894 -2.276824 -5.245513 1.161847
11.47719 8.24758 7.55744 0.741021 1.753947 -1.171946
18.46191 11.58934 6.70386 0.080772 0.228542 -0.495439
19.11861 14.73485 6.26058 -1.094921 -2.677470 0.313789
18.84952 8.41049 6.22350 -0.517295 -0.350065 -0.604116
16.76826 6.50593 5.19292 -0.241352 0.154319 -0.428695
16.67125 7.38200 8.12692 -0.036400 -0.502637 -0.290501
8.78667 10.33078 3.11404 0.284356 0.027683 0.050800
9.39565 10.29217 5.75109 0.228097 0.674810 -0.650107
6.16165 11.22188 2.59441 0.074576 -0.124134 0.259726
4.32734 11.88218 4.41203 0.320888 0.021091 -0.261785
17.54547 11.89147 5.34825 -0.545149 -1.131430 1.519802
18.99389 9.99088 6.56006 -0.207452 1.921588 0.569543
18.91546 14.37604 4.65198 0.009047 -0.279509 0.190264
20.33024 15.73913 6.41947 2.019618 2.240034 0.161670
11.81943 9.20409 6.00519 0.144246 -0.472808 0.948611
10.73711 9.17398 8.83958 0.039572 -0.438924 -0.591509
13.01638 10.76316 4.35895 -10.020441 -8.781974 -4.429315
17.34562 7.52782 6.49914 0.508079 0.291297 0.487632
17.77282 7.70047 9.40868 -0.825596 0.681918 -0.243575
17.77218 5.23467 4.59402 0.180159 0.079078 -0.061211
6.46849 9.91765 6.08729 -0.192702 0.009996 0.076519
7.08256 11.48566 5.53951 -0.088884 0.024749 0.029214
8.09239 10.82069 2.63678 -0.184630 0.112410 -0.069079
8.24761 7.41698 5.47502 -0.028546 -0.074913 0.106770
9.35730 7.51581 4.09595 0.047410 0.132031 0.030561
7.61485 7.51992 3.81673 -0.110989 -0.067856 -0.056280
3.69416 9.17828 2.96463 -0.027905 -0.075751 0.015006
4.03534 8.72520 4.66029 -0.042399 -0.013320 -0.051169
5.17028 8.26479 3.37583 -0.040033 0.094184 0.002431
5.61330 11.65912 1.93243 -0.171759 0.146773 -0.220309
3.50884 11.59772 4.82826 -0.409819 -0.060233 0.186779
11.24431 11.28601 4.11127 0.182765 1.654617 -0.269228
11.23344 11.74240 6.58011 0.294048 2.078760 1.466790
14.36884 9.17696 5.74399 2.815923 -0.581424 2.066785
13.30798 8.19579 3.95350 -0.071380 0.022898 -0.013448
10.56377 7.18161 7.20680 -0.540215 -0.664489 -0.066445
12.78033 7.74949 8.09961 -0.099872 0.009165 -0.126213
9.76362 9.46215 8.73876 0.227127 0.108541 0.239843
11.28100 9.71364 9.50766 -0.166588 0.057481 -0.093834
13.48658 11.42355 4.48831 9.525584 13.994167 2.164823
11.45435 11.99278 4.54230 -1.957360 -0.646368 -0.604982
19.56956 13.05566 8.10866 -0.004748 0.640214 0.127287
20.79248 12.94008 6.95098 0.736829 -0.100739 -0.683799
17.77445 12.44067 4.62071 0.741356 1.067516 -1.067024
17.47407 12.11733 8.82506 3.186851 7.743680 8.436463
17.30142 10.74659 8.53498 0.174755 -9.566453 3.774649
16.41082 11.78960 7.81811 -9.325619 2.124378 -3.642032
17.52737 16.46813 6.51442 -0.107345 0.529530 -0.160017
17.56852 15.64062 8.05142 0.212278 -0.050449 0.277195
16.64253 14.99149 6.71822 -0.163644 -0.376647 -0.158789
18.97530 15.10736 4.03704 0.015646 0.501861 -0.505626
20.40747 16.29685 7.20897 0.042341 -0.000666 -0.155047
19.04270 8.32073 4.74921 0.140705 -0.272435 -0.106480
19.95786 7.87378 7.00662 0.385775 -0.540204 0.213271
15.52648 5.84602 5.66640 -0.083943 0.013482 0.186222
16.48717 7.34026 3.98427 0.079986 0.002670 0.117234
15.58713 8.35107 8.37702 -0.178953 0.237318 -0.075088
16.11493 5.98761 8.24821 0.155417 0.168958 -0.001975
17.86558 8.67690 9.67289 0.106113 0.003124 0.189153
18.58800 7.17762 9.62739 0.872501 -0.576310 0.148961
18.49862 5.43776 3.91040 -0.024994 0.036338 0.020731
18.03658 4.43651 5.16090 -0.006216 -0.101647 0.120142
-----------------------------------------------------------------------------------
total drift: 0.036257 -0.007014 0.052847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -373.1911490717 eV
energy without entropy= -373.2088203439 energy(sigma->0) = -373.19703950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 1.514 0.014 2.202
2 0.673 1.514 0.017 2.203
3 0.671 1.504 0.017 2.193
4 0.673 1.458 0.014 2.144
5 0.735 1.811 0.032 2.578
6 0.675 1.524 0.018 2.217
7 0.675 0.973 0.333 1.980
8 0.673 0.968 0.322 1.963
9 0.677 0.919 0.303 1.899
10 0.710 1.086 0.314 2.111
11 0.678 0.950 0.208 1.836
12 0.660 0.890 0.288 1.838
13 0.675 1.003 0.367 2.045
14 0.675 0.969 0.283 1.927
15 0.679 0.979 0.237 1.895
16 0.680 0.979 0.235 1.894
17 1.242 2.957 0.010 4.209
18 1.247 2.950 0.006 4.203
19 1.242 2.955 0.010 4.207
20 1.246 2.947 0.011 4.203
21 1.238 2.976 0.010 4.224
22 1.234 2.969 0.004 4.208
23 1.244 2.958 0.011 4.213
24 1.243 2.987 0.011 4.241
25 0.983 2.119 0.006 3.107
26 0.957 2.232 0.013 3.202
27 1.012 2.346 0.018 3.377
28 0.975 2.178 0.006 3.158
29 0.963 2.253 0.014 3.230
30 0.965 2.234 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.165
35 0.160 0.002 0.000 0.162
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.164
42 0.137 0.002 0.000 0.139
43 0.166 0.001 0.000 0.167
44 0.173 0.001 0.000 0.173
45 0.152 0.001 0.000 0.153
46 0.157 0.001 0.000 0.158
47 0.150 0.001 0.000 0.150
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.233 0.010 0.001 0.243
51 0.137 0.002 0.000 0.139
52 0.160 0.002 0.000 0.163
53 0.164 0.002 0.000 0.167
54 0.161 0.007 0.001 0.168
55 0.219 0.005 0.000 0.224
56 0.212 0.005 0.000 0.217
57 0.212 0.005 0.000 0.216
58 0.164 0.002 0.000 0.167
59 0.163 0.002 0.000 0.165
60 0.163 0.002 0.000 0.165
61 0.159 0.006 0.000 0.165
62 0.153 0.006 0.000 0.160
63 0.153 0.001 0.000 0.154
64 0.156 0.001 0.000 0.157
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.151
67 0.154 0.001 0.000 0.154
68 0.150 0.001 0.000 0.151
69 0.162 0.004 0.000 0.166
70 0.167 0.004 0.000 0.172
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.54 56.23 3.15 92.93
total amount of memory used by VASP MPI-rank0 562996. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7964. 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): 648.815
User time (sec): 576.420
System time (sec): 72.395
Elapsed time (sec): 651.051
Maximum memory used (kb): 1292200.
Average memory used (kb): N/A
Minor page faults: 341523
Major page faults: 0
Voluntary context switches: 12023