iterations/neb0_image05_iter40_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:29:22
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 0.225 0.527 0.334- 31 1.10 32 1.11 8 1.81 7 1.83
2 0.275 0.392 0.296- 34 1.09 36 1.10 35 1.10 7 1.86
3 0.147 0.451 0.241- 39 1.11 37 1.11 38 1.12 8 1.86
4 0.674 0.658 0.469- 53 1.07 12 1.59 13 2.00
5 0.628 0.610 0.657-
6 0.589 0.781 0.472- 60 1.11 59 1.11 58 1.12 13 1.96
7 0.276 0.485 0.300- 18 1.64 17 1.73 1 1.83 2 1.86
8 0.179 0.530 0.255- 20 1.65 19 1.65 1 1.81 3 1.86
9 0.365 0.541 0.378- 42 1.38 43 1.43 18 1.65 25 1.75
10 0.415 0.445 0.277- 25 2.21
11 0.380 0.416 0.508- 46 1.51 47 1.52 26 1.73 25 1.76
12 0.639 0.598 0.480- 52 1.27 4 1.59 22 1.92
13 0.641 0.737 0.420- 24 1.68 23 1.69 6 1.96 4 2.00
14 0.631 0.425 0.430- 64 1.47 63 1.62 22 1.65 28 1.77
15 0.566 0.321 0.357- 65 1.51 66 1.58 28 1.63 30 1.72
16 0.550 0.367 0.534- 67 1.52 68 1.58 28 1.77 29 2.11
17 0.287 0.497 0.187- 33 1.07 7 1.73
18 0.313 0.517 0.370- 7 1.64 9 1.65
19 0.199 0.566 0.164- 40 1.03 8 1.65
20 0.143 0.581 0.302- 41 0.99 8 1.65
21 0.560 0.602 0.376-
22 0.636 0.505 0.451- 14 1.65 12 1.92
23 0.631 0.718 0.312- 61 0.96 13 1.69
24 0.686 0.786 0.432- 62 0.92 13 1.68
25 0.386 0.464 0.411- 9 1.75 11 1.76 10 2.21
26 0.350 0.454 0.592- 48 0.99 49 1.07 11 1.73
27 0.337 0.595 0.128-
28 0.583 0.372 0.436- 15 1.63 14 1.77 16 1.77
29 0.603 0.389 0.622- 70 0.80 69 0.99 16 2.11
30 0.588 0.257 0.295- 71 1.03 72 1.15 15 1.72
31 0.214 0.498 0.391- 1 1.10
32 0.236 0.578 0.354- 1 1.11
33 0.270 0.540 0.162- 17 1.07
34 0.269 0.363 0.356- 2 1.09
35 0.306 0.368 0.271- 2 1.10
36 0.248 0.380 0.250- 2 1.10
37 0.120 0.464 0.191- 3 1.11
38 0.130 0.439 0.305- 3 1.12
39 0.166 0.407 0.218- 3 1.11
40 0.176 0.587 0.122- 19 1.03
41 0.113 0.568 0.323- 20 0.99
42 0.381 0.558 0.294- 9 1.38
43 0.369 0.595 0.440- 9 1.43
44 0.483 0.469 0.387-
45 0.444 0.377 0.216-
46 0.351 0.364 0.463- 11 1.51
47 0.425 0.385 0.532- 11 1.52
48 0.321 0.475 0.572- 26 0.99
49 0.366 0.494 0.628- 26 1.07
50 0.471 0.523 0.292-
51 0.299 0.605 0.212-
52 0.646 0.645 0.535- 12 1.27
53 0.709 0.654 0.463- 4 1.07
54 0.595 0.616 0.303-
55 0.608 0.635 0.735-
56 0.689 0.475 0.639-
57 0.561 0.602 0.534-
58 0.586 0.831 0.439- 6 1.12
59 0.589 0.788 0.546- 6 1.11
60 0.555 0.759 0.458- 6 1.11
61 0.639 0.751 0.268- 23 0.96
62 0.685 0.810 0.484- 24 0.92
63 0.639 0.423 0.323- 14 1.62
64 0.671 0.408 0.481- 14 1.47
65 0.521 0.296 0.388- 15 1.51
66 0.554 0.368 0.276- 15 1.58
67 0.516 0.413 0.577- 16 1.52
68 0.542 0.291 0.559- 16 1.58
69 0.593 0.433 0.647- 29 0.99
70 0.617 0.362 0.649- 29 0.80
71 0.616 0.271 0.260- 30 1.03
72 0.599 0.212 0.338- 30 1.15
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)
0.224879830 0.527422790 0.333528510
0.275033430 0.392332220 0.295983160
0.146697110 0.451300350 0.240904860
0.673609460 0.658059570 0.468734930
0.627847410 0.610341730 0.657027170
0.588527860 0.780850780 0.471933720
0.276425770 0.485239860 0.299899450
0.179055430 0.529816690 0.254895400
0.365216460 0.541067390 0.377528990
0.415016720 0.444628330 0.277292550
0.379846180 0.415591990 0.508218300
0.639114910 0.598388200 0.479627810
0.640773350 0.737085940 0.419596130
0.630627040 0.424688290 0.429605200
0.566295870 0.321158920 0.357373120
0.550255750 0.366898180 0.533813440
0.286803160 0.496878950 0.187318520
0.312976990 0.516553830 0.369684750
0.199345110 0.565907820 0.164419840
0.143122900 0.581286700 0.301515370
0.560418840 0.602267410 0.376214010
0.635824000 0.505124850 0.450639750
0.631077530 0.717724970 0.311551840
0.686104430 0.785888300 0.431959990
0.386498510 0.463553980 0.410921030
0.349750970 0.453839920 0.592295340
0.337270570 0.594607100 0.128279800
0.583301020 0.371636190 0.435864480
0.602688380 0.389105130 0.622434040
0.587856700 0.256837280 0.295175340
0.213872120 0.498387850 0.391496380
0.236457000 0.577807560 0.353952770
0.269756110 0.540002760 0.161810530
0.268643540 0.363173830 0.355938870
0.305736460 0.368432770 0.271303180
0.247993220 0.379725430 0.249585190
0.120468570 0.464252710 0.191290850
0.129562920 0.439107650 0.305243070
0.166088530 0.407328990 0.218376420
0.176423040 0.587439800 0.122207790
0.113139270 0.568308900 0.323071490
0.380553210 0.558118050 0.294128620
0.368638440 0.594872460 0.440373580
0.482547170 0.468879940 0.387277310
0.443756340 0.377460730 0.215672650
0.350501510 0.364170860 0.463070230
0.424607930 0.384638480 0.532283740
0.321406030 0.474684510 0.572483680
0.365535710 0.493724720 0.628027850
0.470568170 0.522780860 0.291514840
0.299024370 0.604681850 0.212318730
0.646130620 0.645398350 0.535044150
0.708898430 0.653581160 0.463021610
0.594550190 0.615805300 0.302677180
0.608053440 0.634600550 0.735155610
0.689347330 0.475221490 0.638907370
0.561020480 0.601844900 0.534274940
0.585794740 0.830809640 0.439170110
0.589439230 0.787932700 0.545543750
0.555374440 0.759004820 0.458185320
0.638511270 0.751427210 0.268221640
0.684593070 0.809973960 0.484016330
0.638567240 0.423096710 0.323096620
0.670669270 0.408398380 0.481489150
0.521214680 0.296454740 0.388435940
0.554214610 0.368435500 0.276225050
0.516130300 0.412772350 0.576654120
0.542467070 0.291366760 0.559441610
0.593393970 0.432732620 0.647249270
0.616894380 0.361506850 0.649201330
0.615823710 0.270633220 0.260221730
0.599047570 0.212241140 0.337911980
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)
0.22487983 0.52742279 0.33352851
0.27503343 0.39233222 0.29598316
0.14669711 0.45130035 0.24090486
0.67360946 0.65805957 0.46873493
0.62784741 0.61034173 0.65702717
0.58852786 0.78085078 0.47193372
0.27642577 0.48523986 0.29989945
0.17905543 0.52981669 0.25489540
0.36521646 0.54106739 0.37752899
0.41501672 0.44462833 0.27729255
0.37984618 0.41559199 0.50821830
0.63911491 0.59838820 0.47962781
0.64077335 0.73708594 0.41959613
0.63062704 0.42468829 0.42960520
0.56629587 0.32115892 0.35737312
0.55025575 0.36689818 0.53381344
0.28680316 0.49687895 0.18731852
0.31297699 0.51655383 0.36968475
0.19934511 0.56590782 0.16441984
0.14312290 0.58128670 0.30151537
0.56041884 0.60226741 0.37621401
0.63582400 0.50512485 0.45063975
0.63107753 0.71772497 0.31155184
0.68610443 0.78588830 0.43195999
0.38649851 0.46355398 0.41092103
0.34975097 0.45383992 0.59229534
0.33727057 0.59460710 0.12827980
0.58330102 0.37163619 0.43586448
0.60268838 0.38910513 0.62243404
0.58785670 0.25683728 0.29517534
0.21387212 0.49838785 0.39149638
0.23645700 0.57780756 0.35395277
0.26975611 0.54000276 0.16181053
0.26864354 0.36317383 0.35593887
0.30573646 0.36843277 0.27130318
0.24799322 0.37972543 0.24958519
0.12046857 0.46425271 0.19129085
0.12956292 0.43910765 0.30524307
0.16608853 0.40732899 0.21837642
0.17642304 0.58743980 0.12220779
0.11313927 0.56830890 0.32307149
0.38055321 0.55811805 0.29412862
0.36863844 0.59487246 0.44037358
0.48254717 0.46887994 0.38727731
0.44375634 0.37746073 0.21567265
0.35050151 0.36417086 0.46307023
0.42460793 0.38463848 0.53228374
0.32140603 0.47468451 0.57248368
0.36553571 0.49372472 0.62802785
0.47056817 0.52278086 0.29151484
0.29902437 0.60468185 0.21231873
0.64613062 0.64539835 0.53504415
0.70889843 0.65358116 0.46302161
0.59455019 0.61580530 0.30267718
0.60805344 0.63460055 0.73515561
0.68934733 0.47522149 0.63890737
0.56102048 0.60184490 0.53427494
0.58579474 0.83080964 0.43917011
0.58943923 0.78793270 0.54554375
0.55537444 0.75900482 0.45818532
0.63851127 0.75142721 0.26822164
0.68459307 0.80997396 0.48401633
0.63856724 0.42309671 0.32309662
0.67066927 0.40839838 0.48148915
0.52121468 0.29645474 0.38843594
0.55421461 0.36843550 0.27622505
0.51613030 0.41277235 0.57665412
0.54246707 0.29136676 0.55944161
0.59339397 0.43273262 0.64724927
0.61689438 0.36150685 0.64920133
0.61582371 0.27063322 0.26022173
0.59904757 0.21224114 0.33791198
position of ions in cartesian coordinates (Angst):
6.74639490 10.54845580 5.00292765
8.25100290 7.84664440 4.43974740
4.40091330 9.02600700 3.61357290
20.20828380 13.16119140 7.03102395
18.83542230 12.20683460 9.85540755
17.65583580 15.61701560 7.07900580
8.29277310 9.70479720 4.49849175
5.37166290 10.59633380 3.82343100
10.95649380 10.82134780 5.66293485
12.45050160 8.89256660 4.15938825
11.39538540 8.31183980 7.62327450
19.17344730 11.96776400 7.19441715
19.22320050 14.74171880 6.29394195
18.91881120 8.49376580 6.44407800
16.98887610 6.42317840 5.36059680
16.50767250 7.33796360 8.00720160
8.60409480 9.93757900 2.80977780
9.38930970 10.33107660 5.54527125
5.98035330 11.31815640 2.46629760
4.29368700 11.62573400 4.52273055
16.81256520 12.04534820 5.64321015
19.07472000 10.10249700 6.75959625
18.93232590 14.35449940 4.67327760
20.58313290 15.71776600 6.47939985
11.59495530 9.27107960 6.16381545
10.49252910 9.07679840 8.88443010
10.11811710 11.89214200 1.92419700
17.49903060 7.43272380 6.53796720
18.08065140 7.78210260 9.33651060
17.63570100 5.13674560 4.42763010
6.41616360 9.96775700 5.87244570
7.09371000 11.55615120 5.30929155
8.09268330 10.80005520 2.42715795
8.05930620 7.26347660 5.33908305
9.17209380 7.36865540 4.06954770
7.43979660 7.59450860 3.74377785
3.61405710 9.28505420 2.86936275
3.88688760 8.78215300 4.57864605
4.98265590 8.14657980 3.27564630
5.29269120 11.74879600 1.83311685
3.39417810 11.36617800 4.84607235
11.41659630 11.16236100 4.41192930
11.05915320 11.89744920 6.60560370
14.47641510 9.37759880 5.80915965
13.31269020 7.54921460 3.23508975
10.51504530 7.28341720 6.94605345
12.73823790 7.69276960 7.98425610
9.64218090 9.49369020 8.58725520
10.96607130 9.87449440 9.42041775
14.11704510 10.45561720 4.37272260
8.97073110 12.09363700 3.18478095
19.38391860 12.90796700 8.02566225
21.26695290 13.07162320 6.94532415
17.83650570 12.31610600 4.54015770
18.24160320 12.69201100 11.02733415
20.68041990 9.50442980 9.58361055
16.83061440 12.03689800 8.01412410
17.57384220 16.61619280 6.58755165
17.68317690 15.75865400 8.18315625
16.66123320 15.18009640 6.87277980
19.15533810 15.02854420 4.02332460
20.53779210 16.19947920 7.26024495
19.15701720 8.46193420 4.84644930
20.12007810 8.16796760 7.22233725
15.63644040 5.92909480 5.82653910
16.62643830 7.36871000 4.14337575
15.48390900 8.25544700 8.64981180
16.27401210 5.82733520 8.39162415
17.80181910 8.65465240 9.70873905
18.50683140 7.23013700 9.73801995
18.47471130 5.41266440 3.90332595
17.97142710 4.24482280 5.06867970
--------------------------------------------------------------------------------------------------------
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 563031. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. 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 2400
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1376240E+04 (-0.4362199E+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 = 13387.94321892
-Hartree energ DENC = -19018.27897415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.36735651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01139950
eigenvalues EBANDS = -1053.62968082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1376.24047314 eV
energy without entropy = 1376.25187265 energy(sigma->0) = 1376.24427298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1151657E+04 (-0.1086396E+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 = 13387.94321892
-Hartree energ DENC = -19018.27897415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.36735651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04956814
eigenvalues EBANDS = -2205.34763306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.58348854 eV
energy without entropy = 224.53392040 energy(sigma->0) = 224.56696583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5291729E+03 (-0.5173908E+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 = 13387.94321892
-Hartree energ DENC = -19018.27897415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.36735651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03713254
eigenvalues EBANDS = -2734.50811772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -304.58943172 eV
energy without entropy = -304.62656426 energy(sigma->0) = -304.60180923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7716714E+02 (-0.7572257E+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 = 13387.94321892
-Hartree energ DENC = -19018.27897415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.36735651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02208646
eigenvalues EBANDS = -2811.61603604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.75656903 eV
energy without entropy = -381.73448257 energy(sigma->0) = -381.74920688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2332604E+01 (-0.2321753E+01)
number of electron 184.0000157 magnetization
augmentation part 7.9062859 magnetization
Broyden mixing:
rms(total) = 0.42746E+01 rms(broyden)= 0.42717E+01
rms(prec ) = 0.44832E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19018.27897415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.36735651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02962708
eigenvalues EBANDS = -2813.94109949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08917311 eV
energy without entropy = -384.05954603 energy(sigma->0) = -384.07929742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1715036E+02 (-0.3643747E+02)
number of electron 184.0000078 magnetization
augmentation part 4.9381168 magnetization
Broyden mixing:
rms(total) = 0.39153E+01 rms(broyden)= 0.39120E+01
rms(prec ) = 0.42285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5551
0.5551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19447.95375824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.81563326
PAW double counting = 9541.46846178 -9395.54804863
entropy T*S EENTRO = -0.04719257
eigenvalues EBANDS = -2386.85883101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.93881090 eV
energy without entropy = -366.89161833 energy(sigma->0) = -366.92308005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2170869E+02 (-0.2053651E+02)
number of electron 184.0000138 magnetization
augmentation part 5.7218153 magnetization
Broyden mixing:
rms(total) = 0.20922E+01 rms(broyden)= 0.20881E+01
rms(prec ) = 0.21947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
0.9332 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19435.90645385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.93774556
PAW double counting = 11184.95050725 -11038.66516645
entropy T*S EENTRO = -0.02062718
eigenvalues EBANDS = -2377.71105283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.23012299 eV
energy without entropy = -345.20949580 energy(sigma->0) = -345.22324726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.2977071E+01 (-0.5049429E+01)
number of electron 184.0000148 magnetization
augmentation part 5.9095226 magnetization
Broyden mixing:
rms(total) = 0.18820E+01 rms(broyden)= 0.18795E+01
rms(prec ) = 0.20493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
1.2591 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19492.84261580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.29461160
PAW double counting = 13199.34983277 -13053.32350464
entropy T*S EENTRO = 0.03659240
eigenvalues EBANDS = -2320.95289299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.25305215 eV
energy without entropy = -342.28964455 energy(sigma->0) = -342.26524961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1753785E+01 (-0.1594757E+01)
number of electron 184.0000124 magnetization
augmentation part 5.4714565 magnetization
Broyden mixing:
rms(total) = 0.16579E+01 rms(broyden)= 0.16548E+01
rms(prec ) = 0.18276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7490
1.4484 0.8460 0.3508 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19549.35318839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.27785152
PAW double counting = 14598.53214640 -14452.75325040
entropy T*S EENTRO = 0.04653082
eigenvalues EBANDS = -2265.43428144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.49926697 eV
energy without entropy = -340.54579779 energy(sigma->0) = -340.51477724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3843248E+01 (-0.2259787E+01)
number of electron 184.0000117 magnetization
augmentation part 5.4205312 magnetization
Broyden mixing:
rms(total) = 0.15998E+01 rms(broyden)= 0.15947E+01
rms(prec ) = 0.17508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
1.7188 1.0848 0.4343 0.4343 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19593.07521049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.38074964
PAW double counting = 15514.04032973 -15368.42875046
entropy T*S EENTRO = -0.05659430
eigenvalues EBANDS = -2219.70146717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.65601854 eV
energy without entropy = -336.59942424 energy(sigma->0) = -336.63715377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3180105E+00 (-0.1242007E+01)
number of electron 184.0000128 magnetization
augmentation part 5.5790614 magnetization
Broyden mixing:
rms(total) = 0.88213E+00 rms(broyden)= 0.87123E+00
rms(prec ) = 0.93088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7336
1.8844 1.1210 0.4620 0.4620 0.2945 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19609.68716297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.43804987
PAW double counting = 16133.94501479 -15988.23989202
entropy T*S EENTRO = 0.05915884
eigenvalues EBANDS = -2204.03810111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.33800809 eV
energy without entropy = -336.39716693 energy(sigma->0) = -336.35772770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7883234E+00 (-0.4793723E-01)
number of electron 184.0000129 magnetization
augmentation part 5.5754479 magnetization
Broyden mixing:
rms(total) = 0.49897E+00 rms(broyden)= 0.49822E+00
rms(prec ) = 0.54423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
2.0909 1.0967 0.6229 0.6229 0.4119 0.4119 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19625.71392894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02974831
PAW double counting = 16403.89022333 -16258.16376544
entropy T*S EENTRO = -0.02947873
eigenvalues EBANDS = -2187.74740773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.54968469 eV
energy without entropy = -335.52020596 energy(sigma->0) = -335.53985845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2794593E+00 (-0.1407849E+00)
number of electron 184.0000125 magnetization
augmentation part 5.5163035 magnetization
Broyden mixing:
rms(total) = 0.40087E+00 rms(broyden)= 0.40020E+00
rms(prec ) = 0.44540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
2.1375 1.1593 0.6724 0.6724 0.3938 0.3938 0.3788 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19647.74319859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.64115543
PAW double counting = 16624.38148505 -16478.65787894
entropy T*S EENTRO = -0.10860869
eigenvalues EBANDS = -2165.96810420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.27022543 eV
energy without entropy = -335.16161674 energy(sigma->0) = -335.23402254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8536852E-01 (-0.5579175E-01)
number of electron 184.0000128 magnetization
augmentation part 5.5698179 magnetization
Broyden mixing:
rms(total) = 0.26143E+00 rms(broyden)= 0.25946E+00
rms(prec ) = 0.28550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.1326 1.1670 0.6658 0.6658 0.4515 0.4515 0.3400 0.3400 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19654.92779683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.84795089
PAW double counting = 16661.35412203 -16515.62135234
entropy T*S EENTRO = -0.08402690
eigenvalues EBANDS = -2158.93867828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.18485692 eV
energy without entropy = -335.10083001 energy(sigma->0) = -335.15684795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1007818E-01 (-0.3712621E-02)
number of electron 184.0000125 magnetization
augmentation part 5.5062806 magnetization
Broyden mixing:
rms(total) = 0.28435E+00 rms(broyden)= 0.28388E+00
rms(prec ) = 0.31619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
2.1246 1.1547 0.6990 0.6990 0.4722 0.4722 0.3755 0.3755 0.1854 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19658.84672307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.90578844
PAW double counting = 16665.40702549 -16519.66649032
entropy T*S EENTRO = -0.06665290
eigenvalues EBANDS = -2155.11280725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.19493510 eV
energy without entropy = -335.12828220 energy(sigma->0) = -335.17271746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2941817E-01 (-0.4687420E-02)
number of electron 184.0000127 magnetization
augmentation part 5.5459446 magnetization
Broyden mixing:
rms(total) = 0.18559E+00 rms(broyden)= 0.18524E+00
rms(prec ) = 0.20215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7767
1.7663 1.7663 1.1135 1.1135 0.6401 0.6401 0.3927 0.3927 0.3316 0.1846
0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19662.12290760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.94530095
PAW double counting = 16663.13405992 -16517.38415535
entropy T*S EENTRO = -0.07442125
eigenvalues EBANDS = -2151.84831810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16551693 eV
energy without entropy = -335.09109568 energy(sigma->0) = -335.14070985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2062845E-01 (-0.7217670E-02)
number of electron 184.0000129 magnetization
augmentation part 5.5832615 magnetization
Broyden mixing:
rms(total) = 0.35265E+00 rms(broyden)= 0.35204E+00
rms(prec ) = 0.39542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
2.3152 2.3152 1.0927 1.0927 0.6143 0.5832 0.5832 0.3682 0.3682 0.2661
0.1855 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19676.81938336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.10384040
PAW double counting = 16629.90775350 -16484.09773262
entropy T*S EENTRO = -0.07257037
eigenvalues EBANDS = -2137.39297746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.18614539 eV
energy without entropy = -335.11357502 energy(sigma->0) = -335.16195526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1114397E+00 (-0.6667962E-01)
number of electron 184.0000109 magnetization
augmentation part 5.3696665 magnetization
Broyden mixing:
rms(total) = 0.11430E+01 rms(broyden)= 0.11360E+01
rms(prec ) = 0.12307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
2.1378 2.1378 1.0169 1.0169 0.6877 0.6877 0.4636 0.3690 0.3690 0.3027
0.1858 0.2008 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19691.95917770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.40535694
PAW double counting = 16638.97980191 -16493.15656284
entropy T*S EENTRO = -0.10339831
eigenvalues EBANDS = -2122.64852958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.29758507 eV
energy without entropy = -335.19418676 energy(sigma->0) = -335.26311897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.3441571E+00 (-0.1292180E+00)
number of electron 184.0000123 magnetization
augmentation part 5.4964004 magnetization
Broyden mixing:
rms(total) = 0.16861E+00 rms(broyden)= 0.14837E+00
rms(prec ) = 0.16000E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.1733 2.1733 1.0729 1.0729 0.7049 0.7049 0.6392 0.4335 0.3682 0.3682
0.1861 0.2420 0.2420 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19688.52048677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.43311176
PAW double counting = 16644.91696083 -16499.09607007
entropy T*S EENTRO = -0.09244818
eigenvalues EBANDS = -2125.77942003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.95342795 eV
energy without entropy = -334.86097977 energy(sigma->0) = -334.92261189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1429597E+00 (-0.1194915E-02)
number of electron 184.0000122 magnetization
augmentation part 5.4825586 magnetization
Broyden mixing:
rms(total) = 0.22062E+00 rms(broyden)= 0.22039E+00
rms(prec ) = 0.23849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
2.3457 2.3457 1.2788 1.2788 0.7296 0.7296 0.7791 0.4730 0.4730 0.3694
0.3694 0.2740 0.1860 0.2193 0.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19694.62035878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.44518677
PAW double counting = 16641.25867069 -16495.42988483
entropy T*S EENTRO = -0.10547886
eigenvalues EBANDS = -2119.82944716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.09638766 eV
energy without entropy = -334.99090880 energy(sigma->0) = -335.06122804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1457428E-01 (-0.1526015E-02)
number of electron 184.0000123 magnetization
augmentation part 5.5074605 magnetization
Broyden mixing:
rms(total) = 0.29355E+00 rms(broyden)= 0.29338E+00
rms(prec ) = 0.32149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
2.5031 2.5031 1.3651 1.3651 0.7815 0.7815 0.7642 0.5348 0.5348 0.3660
0.3660 0.3067 0.3067 0.1860 0.2169 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19701.36491965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.49881856
PAW double counting = 16625.42366898 -16479.58178352
entropy T*S EENTRO = -0.09886577
eigenvalues EBANDS = -2113.17280505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.11096194 eV
energy without entropy = -335.01209617 energy(sigma->0) = -335.07800668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5376020E-02 (-0.4948044E-03)
number of electron 184.0000123 magnetization
augmentation part 5.5066926 magnetization
Broyden mixing:
rms(total) = 0.22834E+00 rms(broyden)= 0.22828E+00
rms(prec ) = 0.25001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
2.6762 2.6762 1.3737 1.3737 0.9542 0.9542 0.6901 0.6901 0.6239 0.3665
0.3665 0.4559 0.3985 0.2827 0.1860 0.2179 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19706.61320249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.56010321
PAW double counting = 16616.41386149 -16470.56620719
entropy T*S EENTRO = -0.09711346
eigenvalues EBANDS = -2107.98795201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.10558592 eV
energy without entropy = -335.00847246 energy(sigma->0) = -335.07321477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9768783E-02 (-0.4765787E-03)
number of electron 184.0000124 magnetization
augmentation part 5.5126953 magnetization
Broyden mixing:
rms(total) = 0.12703E+00 rms(broyden)= 0.12661E+00
rms(prec ) = 0.13861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
3.3823 2.4726 1.5930 1.5930 0.9391 0.9391 0.7313 0.7313 0.7706 0.4914
0.4914 0.3659 0.3659 0.3764 0.2845 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19713.50716789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.61892396
PAW double counting = 16607.96283522 -16462.10669229
entropy T*S EENTRO = -0.09370465
eigenvalues EBANDS = -2101.17447357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.11535470 eV
energy without entropy = -335.02165005 energy(sigma->0) = -335.08411982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1649034E-01 (-0.5547209E-03)
number of electron 184.0000126 magnetization
augmentation part 5.5284954 magnetization
Broyden mixing:
rms(total) = 0.46621E-01 rms(broyden)= 0.43150E-01
rms(prec ) = 0.46960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
3.4774 2.4687 1.7258 1.7258 0.9328 0.9328 0.9447 0.7497 0.7497 0.5340
0.5340 0.3664 0.3664 0.4174 0.3741 0.2842 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19718.52786965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.65363814
PAW double counting = 16602.84997701 -16456.98841668
entropy T*S EENTRO = -0.07428241
eigenvalues EBANDS = -2096.22981597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.13184504 eV
energy without entropy = -335.05756263 energy(sigma->0) = -335.10708424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1300392E-01 (-0.1662461E-03)
number of electron 184.0000126 magnetization
augmentation part 5.5288988 magnetization
Broyden mixing:
rms(total) = 0.46834E-01 rms(broyden)= 0.46629E-01
rms(prec ) = 0.50732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
3.8407 2.4818 1.8147 1.8147 1.2001 0.9492 0.9492 0.8513 0.7072 0.7072
0.5263 0.5263 0.3659 0.3659 0.4167 0.3946 0.2842 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19720.42474375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.66875367
PAW double counting = 16603.61775262 -16457.75695133
entropy T*S EENTRO = -0.07152062
eigenvalues EBANDS = -2094.36306406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.14484897 eV
energy without entropy = -335.07332834 energy(sigma->0) = -335.12100876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4526061E-02 (-0.8287279E-04)
number of electron 184.0000126 magnetization
augmentation part 5.5267060 magnetization
Broyden mixing:
rms(total) = 0.36229E-01 rms(broyden)= 0.36208E-01
rms(prec ) = 0.39330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
4.9030 2.6459 1.7723 1.7723 1.2599 1.2599 0.9573 0.9573 0.7415 0.7415
0.6243 0.6243 0.5312 0.3660 0.3660 0.4264 0.3872 0.2843 0.1860 0.2178
0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19723.11412276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.69191626
PAW double counting = 16606.00295895 -16460.14440651
entropy T*S EENTRO = -0.07165394
eigenvalues EBANDS = -2091.69899154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.14937503 eV
energy without entropy = -335.07772109 energy(sigma->0) = -335.12549038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4202794E-02 (-0.4866467E-04)
number of electron 184.0000126 magnetization
augmentation part 5.5286256 magnetization
Broyden mixing:
rms(total) = 0.37061E-01 rms(broyden)= 0.37046E-01
rms(prec ) = 0.40099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
5.3926 2.6230 1.9851 1.9851 1.5274 0.9497 0.9497 0.9963 0.9963 0.7198
0.7198 0.6590 0.5577 0.5577 0.3660 0.3660 0.4241 0.3872 0.2843 0.1860
0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19725.49400527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70368487
PAW double counting = 16603.98122376 -16458.12155867
entropy T*S EENTRO = -0.07080755
eigenvalues EBANDS = -2089.33703948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.15357782 eV
energy without entropy = -335.08277027 energy(sigma->0) = -335.12997531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2595342E-02 (-0.2233670E-04)
number of electron 184.0000126 magnetization
augmentation part 5.5244483 magnetization
Broyden mixing:
rms(total) = 0.28239E-01 rms(broyden)= 0.28209E-01
rms(prec ) = 0.31075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
6.0583 2.6698 2.0697 2.0697 1.5221 0.9972 0.9972 1.0912 0.9570 0.9570
0.7241 0.7241 0.5994 0.5994 0.5123 0.3660 0.3660 0.4257 0.3863 0.2843
0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19726.61652827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.71181016
PAW double counting = 16605.62526083 -16459.76568073
entropy T*S EENTRO = -0.07265041
eigenvalues EBANDS = -2088.22330927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.15617316 eV
energy without entropy = -335.08352276 energy(sigma->0) = -335.13195636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1977538E-02 (-0.1419355E-04)
number of electron 184.0000126 magnetization
augmentation part 5.5235050 magnetization
Broyden mixing:
rms(total) = 0.10496E-01 rms(broyden)= 0.10352E-01
rms(prec ) = 0.11492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
6.3796 2.3658 2.3658 1.8998 1.8998 0.9678 0.9678 1.1395 1.0463 1.0463
0.7258 0.7258 0.6761 0.6761 0.5456 0.5456 0.3660 0.3660 0.4244 0.3866
0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19727.26754899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.71272969
PAW double counting = 16606.09752484 -16460.23740556
entropy T*S EENTRO = -0.07509149
eigenvalues EBANDS = -2087.57328371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.15815070 eV
energy without entropy = -335.08305921 energy(sigma->0) = -335.13312020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1418983E-02 (-0.4576780E-05)
number of electron 184.0000126 magnetization
augmentation part 5.5236726 magnetization
Broyden mixing:
rms(total) = 0.25122E-02 rms(broyden)= 0.22813E-02
rms(prec ) = 0.26478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
6.8134 2.5848 2.5848 2.2758 2.2758 1.1305 1.1305 0.9947 0.9947 1.1160
0.7225 0.7225 0.7919 0.7919 0.5896 0.5896 0.5227 0.3660 0.3660 0.4248
0.3865 0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19727.54168089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.71120228
PAW double counting = 16605.97153458 -16460.11068044
entropy T*S EENTRO = -0.07626114
eigenvalues EBANDS = -2087.29860859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.15956968 eV
energy without entropy = -335.08330855 energy(sigma->0) = -335.13414931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1614333E-02 (-0.6424050E-05)
number of electron 184.0000126 magnetization
augmentation part 5.5231780 magnetization
Broyden mixing:
rms(total) = 0.13450E-02 rms(broyden)= 0.12787E-02
rms(prec ) = 0.14933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
7.2686 3.2885 2.2005 2.1371 2.1371 1.5040 1.1696 1.1696 0.9777 0.9777
0.9328 0.9328 0.7245 0.7245 0.6257 0.6257 0.5876 0.5284 0.3660 0.3660
0.4247 0.3865 0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19727.85583176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70855815
PAW double counting = 16606.37250828 -16460.51128298
entropy T*S EENTRO = -0.07658063
eigenvalues EBANDS = -2086.98347959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16118402 eV
energy without entropy = -335.08460339 energy(sigma->0) = -335.13565714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6022726E-03 (-0.2067846E-05)
number of electron 184.0000126 magnetization
augmentation part 5.5231425 magnetization
Broyden mixing:
rms(total) = 0.26039E-02 rms(broyden)= 0.25907E-02
rms(prec ) = 0.28264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
7.7719 3.7506 2.4233 2.4233 1.9979 1.9979 1.2846 1.2846 0.9898 0.9898
0.9549 0.8943 0.8943 0.7232 0.7232 0.7145 0.5894 0.5894 0.5238 0.3660
0.3660 0.4247 0.3865 0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19727.96812713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70735179
PAW double counting = 16606.56335355 -16460.70235484
entropy T*S EENTRO = -0.07679074
eigenvalues EBANDS = -2086.87014342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16178629 eV
energy without entropy = -335.08499555 energy(sigma->0) = -335.13618938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5774880E-03 (-0.2927723E-05)
number of electron 184.0000126 magnetization
augmentation part 5.5234486 magnetization
Broyden mixing:
rms(total) = 0.84722E-03 rms(broyden)= 0.83187E-03
rms(prec ) = 0.94715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
7.8214 4.3409 2.4628 2.4628 1.8274 1.6835 1.6835 1.4027 1.0135 1.0135
0.9836 0.9836 0.8758 0.7227 0.7227 0.7670 0.7670 0.5837 0.5837 0.5228
0.3660 0.3660 0.4248 0.3865 0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.04302596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70544315
PAW double counting = 16606.42288680 -16460.56177972
entropy T*S EENTRO = -0.07650723
eigenvalues EBANDS = -2086.79430533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16236378 eV
energy without entropy = -335.08585655 energy(sigma->0) = -335.13686137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1771007E-03 (-0.4519461E-06)
number of electron 184.0000126 magnetization
augmentation part 5.5232974 magnetization
Broyden mixing:
rms(total) = 0.63697E-03 rms(broyden)= 0.63471E-03
rms(prec ) = 0.71431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
8.0839 4.6001 2.5879 2.5879 2.1491 2.1491 1.2469 1.2469 1.1153 1.1153
0.9862 0.9862 0.9569 0.8754 0.8754 0.7226 0.7226 0.7475 0.5867 0.5867
0.5233 0.3660 0.3660 0.4248 0.3865 0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.05425704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70485655
PAW double counting = 16606.42208956 -16460.56101540
entropy T*S EENTRO = -0.07653029
eigenvalues EBANDS = -2086.78260877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16254088 eV
energy without entropy = -335.08601059 energy(sigma->0) = -335.13703078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1258828E-03 (-0.5633947E-06)
number of electron 184.0000126 magnetization
augmentation part 5.5232239 magnetization
Broyden mixing:
rms(total) = 0.12341E-02 rms(broyden)= 0.12311E-02
rms(prec ) = 0.13416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
8.3040 5.4466 2.6007 2.6007 2.1271 2.1271 1.3913 1.3913 1.1747 1.1747
0.9662 0.9662 1.0495 1.0495 0.8551 0.8551 0.7226 0.7226 0.7718 0.5861
0.5861 0.5232 0.3660 0.3660 0.4248 0.3865 0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.07363312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70464433
PAW double counting = 16606.31714784 -16460.45610647
entropy T*S EENTRO = -0.07667372
eigenvalues EBANDS = -2086.76297014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16266676 eV
energy without entropy = -335.08599304 energy(sigma->0) = -335.13710885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7481604E-04 (-0.1999432E-06)
number of electron 184.0000126 magnetization
augmentation part 5.5232990 magnetization
Broyden mixing:
rms(total) = 0.60238E-03 rms(broyden)= 0.60051E-03
rms(prec ) = 0.66035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
8.4609 5.6910 2.6815 2.6815 2.1783 2.1783 1.6039 1.6039 1.1750 1.1750
1.0677 1.0677 0.9741 0.9741 0.8859 0.8859 0.7226 0.7226 0.7947 0.7947
0.5863 0.5863 0.5233 0.3660 0.3660 0.4248 0.3865 0.2843 0.1860 0.2178
0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.07861372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70450577
PAW double counting = 16606.35670565 -16460.49570163
entropy T*S EENTRO = -0.07658520
eigenvalues EBANDS = -2086.75797696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16274158 eV
energy without entropy = -335.08615637 energy(sigma->0) = -335.13721318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3925167E-04 (-0.1468693E-06)
number of electron 184.0000126 magnetization
augmentation part 5.5233680 magnetization
Broyden mixing:
rms(total) = 0.16052E-03 rms(broyden)= 0.14775E-03
rms(prec ) = 0.16884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
8.5549 6.2906 2.7823 2.7823 2.2671 2.2671 1.7661 1.7661 1.2297 1.2297
0.9709 0.9709 1.0638 1.0638 1.0604 0.7226 0.7226 0.8563 0.8563 0.8650
0.7673 0.5863 0.5863 0.3660 0.3660 0.5233 0.4248 0.3865 0.2843 0.1860
0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.08059704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70443964
PAW double counting = 16606.34443898 -16460.48343893
entropy T*S EENTRO = -0.07649400
eigenvalues EBANDS = -2086.75605401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16278083 eV
energy without entropy = -335.08628683 energy(sigma->0) = -335.13728283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2415687E-04 (-0.9304574E-07)
number of electron 184.0000126 magnetization
augmentation part 5.5233555 magnetization
Broyden mixing:
rms(total) = 0.86908E-04 rms(broyden)= 0.85369E-04
rms(prec ) = 0.95623E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
8.6962 6.5925 3.5719 2.6672 2.2593 2.2593 2.1535 1.4466 1.4466 1.1774
1.1774 0.9761 0.9761 1.0736 1.0736 1.0737 0.8908 0.8908 0.7226 0.7226
0.8280 0.7930 0.5863 0.5863 0.3660 0.3660 0.5233 0.4248 0.3865 0.2843
0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.08241852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70443048
PAW double counting = 16606.33042166 -16460.46941359
entropy T*S EENTRO = -0.07648313
eigenvalues EBANDS = -2086.75426641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16280499 eV
energy without entropy = -335.08632186 energy(sigma->0) = -335.13731061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1415332E-04 (-0.8026057E-07)
number of electron 184.0000126 magnetization
augmentation part 5.5233758 magnetization
Broyden mixing:
rms(total) = 0.24220E-03 rms(broyden)= 0.24061E-03
rms(prec ) = 0.26551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
8.7116 6.8449 3.7973 2.5990 2.5990 2.5318 1.8684 1.8684 1.2293 1.2293
1.1446 1.1446 0.9727 0.9727 0.9864 0.9864 0.9506 0.9506 0.7226 0.7226
0.8420 0.8420 0.7616 0.5863 0.5863 0.5233 0.3660 0.3660 0.4248 0.3865
0.2843 0.1860 0.2178 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.08548472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70442118
PAW double counting = 16606.29372923 -16460.43270222
entropy T*S EENTRO = -0.07644948
eigenvalues EBANDS = -2086.75125765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16281914 eV
energy without entropy = -335.08636966 energy(sigma->0) = -335.13733598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3615160E-05 (-0.3209511E-07)
number of electron 184.0000126 magnetization
augmentation part 5.5233758 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13387.94321892
-Hartree energ DENC = -19728.08662254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.70442850
PAW double counting = 16606.27909723 -16460.41807300
entropy T*S EENTRO = -0.07648977
eigenvalues EBANDS = -2086.75008768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.16282275 eV
energy without entropy = -335.08633298 energy(sigma->0) = -335.13732616
--------------------------------------------------------------------------------------------------------
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 -57.4715 2 -57.4760 3 -57.9921 4 -60.0333 5 -60.5737
6 -58.7643 7 -93.1635 8 -93.2328 9 -92.9532 10 -94.5484
11 -93.0304 12 -95.7862 13 -95.1024 14 -93.5188 15 -92.8895
16 -94.1305 17 -79.6494 18 -79.7006 19 -80.3664 20 -79.8827
21 -78.7047 22 -79.8081 23 -81.0020 24 -81.0097 25 -71.9695
26 -72.7759 27 -73.5770 28 -72.8499 29 -71.9412 30 -72.8050
31 -41.8564 32 -41.6251 33 -42.7652 34 -41.2954 35 -41.2798
36 -41.3382 37 -41.7338 38 -41.6904 39 -41.6295 40 -44.1181
41 -44.1941 42 -40.7732 43 -40.5129 44 -40.5919 45 -39.9826
46 -39.4925 47 -40.1297 48 -43.6479 49 -42.8789 50 -40.7973
51 -40.6475 52 -46.2433 53 -44.0341 54 -41.0012 55 -41.3018
56 -40.0522 57 -41.0254 58 -42.2453 59 -42.1612 60 -41.9524
61 -45.3707 62 -46.1495 63 -39.2932 64 -39.8115 65 -39.8598
66 -38.6832 67 -41.1130 68 -40.2832 69 -42.6786 70 -47.2766
71 -43.2198 72 -42.3155
E-fermi : -4.4843 XC(G=0): -1.1121 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8189 2.00000
2 -25.2522 2.00000
3 -24.6687 2.00000
4 -24.0552 2.00000
5 -23.9714 2.00000
6 -23.3191 2.00000
7 -23.1853 2.00000
8 -20.9394 2.00000
9 -20.8697 2.00000
10 -20.4465 2.00000
11 -20.2378 2.00000
12 -20.0055 2.00000
13 -19.8709 2.00000
14 -18.7965 2.00000
15 -17.3654 2.00000
16 -17.2610 2.00000
17 -16.7533 2.00000
18 -16.4119 2.00000
19 -16.2321 2.00000
20 -14.6973 2.00000
21 -14.0916 2.00000
22 -13.5681 2.00000
23 -13.5605 2.00000
24 -13.3560 2.00000
25 -13.1834 2.00000
26 -13.0389 2.00000
27 -13.0191 2.00000
28 -12.4514 2.00000
29 -12.2733 2.00000
30 -12.1608 2.00000
31 -11.9863 2.00000
32 -11.6355 2.00000
33 -11.3859 2.00000
34 -11.2309 2.00000
35 -11.0707 2.00000
36 -11.0150 2.00000
37 -10.5985 2.00000
38 -10.5911 2.00000
39 -10.4744 2.00000
40 -10.2563 2.00000
41 -10.0222 2.00000
42 -9.9715 2.00000
43 -9.8446 2.00000
44 -9.7745 2.00000
45 -9.6364 2.00000
46 -9.6050 2.00000
47 -9.4701 2.00000
48 -9.4365 2.00000
49 -9.3355 2.00000
50 -9.2220 2.00000
51 -9.1322 2.00000
52 -9.0457 2.00000
53 -8.9564 2.00000
54 -8.8000 2.00000
55 -8.6769 2.00000
56 -8.5789 2.00000
57 -8.4949 2.00000
58 -8.4290 2.00000
59 -8.2825 2.00000
60 -8.1601 2.00000
61 -8.1119 2.00000
62 -7.9560 2.00000
63 -7.9017 2.00000
64 -7.7774 2.00000
65 -7.7578 2.00000
66 -7.6302 2.00000
67 -7.5702 2.00000
68 -7.4560 2.00000
69 -7.4172 2.00000
70 -7.3213 2.00000
71 -7.3032 2.00000
72 -7.2452 2.00000
73 -7.1285 2.00000
74 -7.0795 2.00000
75 -7.0018 2.00000
76 -6.9110 2.00000
77 -6.8309 2.00000
78 -6.6417 2.00000
79 -6.4764 2.00000
80 -6.2649 2.00000
81 -6.2065 2.00000
82 -6.1180 2.00000
83 -6.0284 2.00000
84 -5.9139 2.00000
85 -5.8080 2.00000
86 -5.0863 2.00018
87 -5.0303 2.00078
88 -4.9763 2.00276
89 -4.6912 2.05670
90 -4.6660 2.02580
91 -4.5963 1.80282
92 -4.5186 1.28559
93 -4.4574 0.77478
94 -4.3352 0.05063
95 -3.8188 -0.00003
96 -3.7278 -0.00000
97 -3.6540 -0.00000
98 -2.2102 -0.00000
99 -2.1327 -0.00000
100 -2.0550 -0.00000
101 -1.8084 -0.00000
102 -1.6824 -0.00000
103 -1.5123 -0.00000
104 -1.2912 -0.00000
105 -0.9525 -0.00000
106 -0.7471 -0.00000
107 -0.6888 -0.00000
108 -0.6670 -0.00000
109 -0.3583 -0.00000
110 -0.2101 -0.00000
111 -0.1521 -0.00000
112 -0.0815 -0.00000
113 0.0013 -0.00000
114 0.0826 -0.00000
115 0.1136 -0.00000
116 0.1882 -0.00000
117 0.2116 -0.00000
118 0.3919 -0.00000
119 0.4213 -0.00000
120 0.4291 -0.00000
121 0.4973 -0.00000
122 0.5332 -0.00000
123 0.5647 -0.00000
124 0.5925 -0.00000
125 0.6672 -0.00000
126 0.6788 -0.00000
127 0.6905 -0.00000
128 0.7341 -0.00000
129 0.7606 -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
10.176 13.531 0.000 0.003 0.000 -0.000 -0.010 -0.001
13.531 17.992 0.000 0.004 0.000 -0.000 -0.013 -0.001
0.000 0.000 -4.309 0.002 -0.004 8.430 -0.003 0.007
0.003 0.004 0.002 -4.306 0.001 -0.003 8.424 -0.001
0.000 0.000 -0.004 0.001 -4.303 0.007 -0.001 8.417
-0.000 -0.000 8.430 -0.003 0.007 -18.625 0.006 -0.013
-0.010 -0.013 -0.003 8.424 -0.001 0.006 -18.615 0.003
-0.001 -0.001 0.007 -0.001 8.417 -0.013 0.003 -18.600
total augmentation occupancy for first ion, spin component: 1
7.615 -3.283 0.012 0.149 0.010 -0.000 0.025 0.003
-3.283 1.444 -0.008 -0.129 -0.014 0.001 -0.014 -0.002
0.012 -0.008 1.605 -0.009 -0.014 0.141 -0.005 0.007
0.149 -0.129 -0.009 1.608 0.028 -0.005 0.134 0.001
0.010 -0.014 -0.014 0.028 1.688 0.007 0.001 0.133
-0.000 0.001 0.141 -0.005 0.007 0.013 -0.001 0.001
0.025 -0.014 -0.005 0.134 0.001 -0.001 0.011 0.000
0.003 -0.002 0.007 0.001 0.133 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 3609.07959 3606.94140 6171.91006 477.05471 -375.43842 1127.99622
Hartree 5683.03320 5706.70324 8338.34479 386.97503 -436.30508 1130.80690
E(xc) -707.28383 -707.54759 -706.75375 -0.19499 -0.24246 -0.46153
Local -11276.67778-11288.41861-16481.17808 -862.40055 802.88963 -2263.31160
n-local -31.05955 -25.43562 -31.79473 7.13237 9.54207 -5.78480
augment 6.79055 6.89042 5.71151 -0.81606 -0.05467 0.93695
Kinetic 2675.68042 2678.75719 2658.20293 -6.83110 -0.93172 21.10242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.6746724 -9.3468274 -32.7945244 0.9194031 -0.5406557 11.2845534
in kB -4.9266370 -1.6639194 -5.8380715 0.1636719 -0.0962474 2.0088729
external PRESSURE = -4.1428760 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
-----------------------------------------------------------------------------------------------
0.105E+03 -.448E+02 -.109E+03 -.105E+03 0.447E+02 0.106E+03 0.745E+00 -.189E+00 0.320E+01 -.753E-04 -.507E-04 0.985E-04
0.621E+02 0.190E+03 0.392E+01 -.614E+02 -.187E+03 -.315E+01 -.605E+00 -.387E+01 -.609E+00 -.319E-05 -.115E-03 0.435E-04
0.162E+03 0.125E+03 0.299E+02 -.160E+03 -.124E+03 -.296E+02 -.239E+01 -.180E+01 -.457E+00 -.658E-04 -.230E-04 -.356E-05
-.186E+03 -.290E+02 -.325E+02 0.190E+03 0.356E+02 0.270E+02 -.350E+01 -.293E+01 0.439E+01 -.257E-03 0.354E-04 0.186E-03
-.454E+02 -.241E+02 -.138E+03 0.536E+02 0.218E+02 0.132E+03 -.896E+01 0.277E+01 0.641E+01 -.229E-03 0.389E-03 -.136E-03
0.537E+02 -.121E+03 -.511E+02 -.532E+02 0.119E+03 0.508E+02 -.209E+00 0.141E+01 0.307E+00 0.680E-04 -.250E-03 0.125E-03
0.802E+02 0.584E+02 -.134E+02 -.840E+02 -.602E+02 0.145E+02 0.437E+01 0.138E+01 -.228E+01 -.831E-04 -.142E-03 0.119E-03
0.122E+03 0.333E+02 0.824E+01 -.122E+03 -.350E+02 -.428E+01 -.511E+00 0.185E+01 -.333E+01 -.112E-04 -.841E-04 -.502E-04
-.834E+02 -.177E+03 -.270E+02 0.847E+02 0.178E+03 0.249E+02 -.228E+01 -.281E+01 0.399E+01 0.182E-03 -.520E-04 0.188E-03
-.636E+02 0.700E+02 0.112E+03 0.604E+02 -.641E+02 -.118E+03 0.489E+01 -.494E+01 0.755E+01 0.100E-03 -.600E-04 0.124E-03
-.253E+02 0.142E+03 -.987E+02 0.236E+02 -.144E+03 0.954E+02 0.160E+01 0.106E+01 0.134E+01 0.700E-04 0.382E-04 -.698E-04
-.410E+02 0.326E+02 -.404E+02 0.483E+02 -.231E+02 0.365E+02 -.171E+02 -.251E+02 -.170E+01 -.251E-03 0.234E-03 0.184E-03
-.125E+02 -.685E+02 -.313E+02 0.127E+02 0.729E+02 0.312E+02 -.134E+00 -.429E+01 -.508E+00 -.995E-04 -.229E-03 0.140E-03
-.148E+03 0.925E+02 0.528E+02 0.156E+03 -.937E+02 -.547E+02 -.713E+01 0.154E+01 0.266E+00 -.109E-03 0.242E-03 -.134E-03
0.229E+02 0.991E+02 0.735E+02 -.273E+02 -.963E+02 -.768E+02 0.102E+01 -.254E+01 -.131E+01 0.146E-04 0.833E-04 0.352E-04
0.834E+02 0.808E+02 -.962E+02 -.825E+02 -.838E+02 0.100E+03 0.295E+01 0.180E+01 -.684E+00 -.209E-04 0.823E-04 -.785E-04
-.176E+02 0.755E+02 0.265E+03 0.360E+02 -.973E+02 -.281E+03 -.200E+02 0.241E+02 0.166E+02 -.328E-03 -.504E-03 0.215E-03
0.760E+02 -.103E+03 -.141E+03 -.838E+02 0.104E+03 0.159E+03 0.697E+01 -.665E+00 -.183E+02 0.101E-03 -.111E-03 0.252E-03
0.962E+02 -.148E+03 0.243E+03 -.619E+02 0.148E+03 -.246E+03 -.358E+02 0.937E+00 0.140E+01 -.172E-03 -.111E-03 -.223E-04
0.265E+03 -.211E+03 -.959E+02 -.250E+03 0.242E+03 0.980E+02 -.171E+02 -.298E+02 -.164E+01 -.143E-03 -.157E-03 0.112E-03
0.102E+03 -.466E+02 0.833E+02 -.113E+03 0.434E+02 -.759E+02 0.162E+02 0.432E+01 -.999E+01 0.185E-03 0.514E-04 0.199E-03
-.171E+03 -.538E+01 0.104E+02 0.174E+03 0.137E+02 -.115E+02 -.367E+01 -.359E+01 0.220E+01 -.394E-03 0.551E-03 -.229E-03
-.391E+02 -.513E+02 0.243E+03 0.240E+02 0.159E+02 -.245E+03 0.156E+02 0.354E+02 0.362E+01 -.796E-04 -.243E-03 0.271E-03
-.272E+03 -.206E+03 0.270E+02 0.299E+03 0.200E+03 -.603E+02 -.275E+02 0.507E+01 0.303E+02 -.167E-03 -.269E-03 0.173E-03
-.913E+02 0.612E+02 -.234E+02 0.918E+02 -.640E+02 0.226E+02 0.157E+01 0.306E+01 -.100E+01 0.112E-03 -.267E-04 0.497E-04
0.733E+02 0.469E+02 -.210E+03 -.725E+02 -.649E+02 0.221E+03 0.134E+01 0.193E+02 -.995E+01 0.609E-04 0.725E-04 -.653E-04
-.573E+02 -.142E+03 0.155E+03 0.635E+02 0.141E+03 -.161E+03 -.884E+01 0.178E+01 0.946E+01 0.707E-04 0.101E-04 0.425E-04
-.472E+02 0.802E+02 0.816E+01 0.499E+02 -.769E+02 -.690E+01 -.207E+01 -.108E+01 0.222E+01 -.249E-04 0.138E-03 -.928E-04
-.750E+02 0.710E+02 -.141E+03 0.673E+02 -.592E+02 0.117E+03 -.525E+01 0.613E+00 0.118E+02 -.335E-03 0.228E-04 -.830E-04
-.460E+02 0.177E+03 0.117E+03 0.261E+02 -.182E+03 -.127E+03 0.220E+02 0.208E+01 0.131E+02 0.115E-04 0.396E-04 0.453E-04
0.452E+02 0.279E+02 -.749E+02 -.470E+02 -.306E+02 0.795E+02 0.160E+01 0.283E+01 -.425E+01 -.128E-04 -.426E-05 0.196E-04
0.748E+01 -.779E+02 -.398E+02 -.624E+01 0.824E+02 0.413E+02 -.168E+01 -.476E+01 -.148E+01 -.173E-04 -.721E-05 0.336E-04
0.341E+02 -.610E+02 0.649E+02 -.353E+02 0.630E+02 -.663E+02 0.270E+01 -.454E+01 0.230E+01 -.108E-03 -.544E-04 0.208E-04
0.290E+02 0.694E+02 -.487E+02 -.301E+02 -.723E+02 0.539E+02 0.904E+00 0.308E+01 -.451E+01 0.377E-05 -.173E-04 0.235E-05
-.328E+02 0.676E+02 0.275E+02 0.373E+02 -.697E+02 -.296E+02 -.443E+01 0.242E+01 0.173E+01 0.311E-05 -.316E-04 0.998E-05
0.535E+02 0.591E+02 0.399E+02 -.575E+02 -.605E+02 -.435E+02 0.396E+01 0.129E+01 0.342E+01 -.207E-05 -.297E-04 0.357E-05
0.745E+02 0.973E+01 0.476E+02 -.780E+02 -.896E+01 -.509E+02 0.367E+01 -.119E+01 0.346E+01 -.158E-04 -.638E-05 -.592E-05
0.610E+02 0.378E+02 -.479E+02 -.630E+02 -.389E+02 0.517E+02 0.236E+01 0.117E+01 -.437E+01 -.147E-04 -.493E-06 0.757E-05
0.950E+01 0.712E+02 0.262E+02 -.699E+01 -.752E+02 -.278E+02 -.280E+01 0.424E+01 0.162E+01 -.113E-04 -.958E-05 -.578E-05
0.740E+02 -.552E+02 0.829E+02 -.767E+02 0.572E+02 -.858E+02 0.432E+01 -.291E+01 0.423E+01 0.127E-04 -.390E-04 0.204E-04
0.116E+03 0.254E+01 -.411E+02 -.122E+03 -.414E+01 0.432E+02 0.699E+01 0.177E+01 -.261E+01 -.888E-04 -.368E-04 0.422E-04
-.258E+02 -.388E+02 0.339E+02 0.280E+02 0.407E+02 -.396E+02 -.121E+01 -.985E+00 0.356E+01 0.595E-04 -.266E-04 0.838E-04
-.507E+01 -.597E+02 -.329E+02 0.542E+01 0.630E+02 0.360E+02 -.259E+00 -.260E+01 -.223E+01 0.302E-04 0.434E-05 0.295E-04
-.737E+01 0.680E+00 -.420E-01 0.702E+01 -.690E-01 -.125E+01 -.184E+00 0.601E-01 -.373E+00 0.270E-04 0.311E-04 0.886E-05
-.980E+01 0.296E+02 0.303E+02 0.968E+01 -.297E+02 -.295E+02 -.728E+00 0.999E+00 0.884E+00 0.555E-05 -.317E-05 0.253E-04
0.228E+02 0.597E+02 -.489E+01 -.244E+02 -.619E+02 0.424E+01 0.168E+01 0.187E+01 0.149E+01 0.128E-04 -.389E-06 -.102E-04
-.214E+02 0.345E+02 -.252E+02 0.235E+02 -.354E+02 0.261E+02 -.259E+01 0.123E+01 -.557E+00 0.783E-05 0.153E-04 -.168E-04
0.806E+02 -.271E+02 -.183E+02 -.888E+02 0.306E+02 0.155E+02 0.674E+01 -.327E+01 0.221E+01 -.111E-04 0.166E-04 -.849E-05
-.193E+02 -.523E+02 -.651E+02 0.215E+02 0.553E+02 0.675E+02 -.260E+01 -.448E+01 -.314E+01 0.220E-04 0.258E-04 -.712E-05
-.131E+02 -.164E+02 0.220E+02 0.127E+02 0.150E+02 -.212E+02 -.407E+00 -.616E+00 0.166E+00 0.487E-04 0.504E-05 0.437E-04
0.101E+02 -.573E+02 0.122E+01 -.789E+01 0.575E+02 -.332E+01 0.600E+00 -.168E+00 -.779E+00 -.106E-03 0.326E-04 0.141E-03
-.826E+01 -.177E+02 -.538E+02 0.103E+02 0.266E+02 0.637E+02 0.104E+01 -.200E+01 -.364E+01 -.793E-04 0.899E-05 0.143E-03
-.961E+02 0.490E+01 -.833E-01 0.103E+03 -.505E+01 0.419E-01 -.601E+01 0.604E+00 0.682E+00 -.759E-04 0.202E-04 0.809E-05
-.195E+02 -.195E+01 0.589E+02 0.169E+02 0.142E+01 -.564E+02 -.898E+00 -.273E+00 0.105E+01 -.479E-04 -.298E-05 0.117E-03
0.535E+01 -.195E+02 -.492E+02 -.529E+01 0.191E+02 0.482E+02 0.998E+00 -.855E+00 -.218E+01 0.991E-04 -.450E-04 -.281E-03
-.397E+02 0.730E+01 -.243E+02 0.392E+02 -.700E+01 0.244E+02 -.151E-01 0.694E-01 0.557E-02 -.809E-04 0.880E-04 -.351E-04
0.240E+02 -.109E+02 -.287E+02 -.227E+02 0.110E+02 0.286E+02 0.494E+00 0.322E-01 0.776E-01 0.786E-04 0.400E-04 0.165E-04
0.159E+02 -.762E+02 0.171E+02 -.160E+02 0.806E+02 -.191E+02 0.562E+00 -.463E+01 0.227E+01 0.160E-04 -.606E-04 0.349E-04
0.786E+01 -.337E+02 -.679E+02 -.758E+01 0.344E+02 0.727E+02 0.216E-01 -.646E+00 -.523E+01 0.249E-04 -.635E-04 0.243E-04
0.633E+02 -.932E+01 0.816E+00 -.678E+02 0.671E+01 -.196E+01 0.497E+01 0.209E+01 0.993E+00 0.366E-04 -.632E-04 0.237E-04
-.297E+02 -.760E+02 0.944E+02 0.317E+02 0.821E+02 -.101E+03 -.191E+01 -.581E+01 0.596E+01 -.580E-05 -.523E-04 0.509E-04
-.298E+02 -.804E+02 -.873E+02 0.297E+02 0.877E+02 0.984E+02 0.247E+00 -.534E+01 -.845E+01 -.320E-04 -.324E-04 0.541E-04
-.377E+02 0.905E+01 0.516E+02 0.379E+02 -.920E+01 -.526E+02 -.364E+00 -.850E-01 0.243E+01 -.668E-05 0.409E-04 0.834E-05
-.686E+02 0.283E+02 -.150E+02 0.714E+02 -.298E+02 0.168E+02 -.267E+01 0.441E+00 -.182E+01 -.378E-04 -.183E-06 -.103E-03
0.363E+02 0.388E+02 0.271E+00 -.387E+02 -.399E+02 0.648E+00 0.269E+01 0.950E+00 -.675E+00 -.980E-06 0.865E-05 0.271E-05
0.613E+01 -.575E+01 0.482E+02 -.645E+01 0.667E+01 -.494E+02 0.651E+00 -.154E+01 0.198E+01 0.589E-05 0.242E-04 0.175E-04
0.278E+02 -.605E+01 -.323E+02 -.296E+02 0.772E+01 0.328E+02 0.199E+01 -.175E+01 -.145E+01 0.322E-05 0.386E-04 -.127E-04
0.986E+01 0.544E+02 -.263E+02 -.104E+02 -.557E+02 0.265E+02 0.309E+00 0.256E+01 -.744E+00 -.250E-07 -.732E-05 -.761E-05
0.942E+01 -.534E+02 -.597E+02 -.114E+02 0.614E+02 0.636E+02 0.229E+01 -.708E+01 -.271E+01 -.724E-04 0.681E-04 -.155E-04
-.637E+02 0.757E+02 -.689E+02 0.815E+02 -.987E+02 0.858E+02 -.770E+01 0.985E+01 -.688E+01 -.589E-04 -.306E-04 -.128E-04
-.735E+02 0.672E+01 0.564E+02 0.791E+02 -.496E+01 -.602E+02 -.564E+01 -.185E+01 0.371E+01 0.109E-04 0.126E-04 0.650E-05
-.300E+02 0.757E+02 -.226E+02 0.303E+02 -.771E+02 0.232E+02 -.129E+01 0.376E+01 -.259E+01 0.473E-05 0.810E-05 0.122E-04
-----------------------------------------------------------------------------------------------
0.756E+02 -.882E+01 -.499E+02 0.174E-12 0.426E-12 0.174E-12 -.756E+02 0.882E+01 0.499E+02 -.225E-02 -.574E-03 0.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.74639 10.54846 5.00293 0.612527 -0.295723 0.097344
8.25100 7.84664 4.43975 0.047548 -0.580604 0.168566
4.40091 9.02601 3.61357 -0.205722 -0.270118 -0.123950
20.20828 13.16119 7.03102 0.061345 3.668174 -1.171254
18.83542 12.20683 9.85541 -0.752451 0.543394 1.066857
17.65584 15.61702 7.07901 0.280539 -0.244835 -0.047190
8.29277 9.70480 4.49849 0.647446 -0.356639 -1.253277
5.37166 10.59633 3.82343 -0.666054 0.208744 0.632074
10.95649 10.82135 5.66293 -1.013977 -2.657856 1.901587
12.45050 8.89257 4.15939 1.744325 0.940273 1.200084
11.39539 8.31184 7.62327 -0.065431 -0.576830 -1.978606
19.17345 11.96776 7.19442 -9.793657 -15.715840 -5.594321
19.22320 14.74172 6.29394 0.083549 0.115350 -0.557348
18.91881 8.49377 6.44408 0.966197 0.336740 -1.658167
16.98888 6.42318 5.36060 -3.368213 0.226278 -4.692139
16.50767 7.33796 8.00720 3.899452 -1.244086 3.289300
8.60409 9.93758 2.80978 -1.561088 2.270793 0.036380
9.38931 10.33108 5.54527 -0.788934 0.734615 -0.437991
5.98035 11.31816 2.46630 -1.499764 0.969753 -1.831919
4.29369 11.62573 4.52273 -1.655818 0.646384 0.445113
16.81257 12.04535 5.64321 4.699888 1.104929 -2.588589
19.07472 10.10250 6.75960 -0.032690 4.683172 1.159813
18.93233 14.35450 4.67328 0.407708 0.052521 1.456588
20.58313 15.71777 6.47940 -0.691039 -1.492125 -2.981524
11.59496 9.27108 6.16382 2.078598 0.280809 -1.875007
10.49253 9.07680 8.88443 2.164080 1.238920 1.401050
10.11812 11.89214 1.92420 -2.665528 0.504435 2.986082
17.49903 7.43272 6.53797 0.624499 2.250547 3.471076
18.08065 7.78210 9.33651 -12.946470 12.380869 -12.954895
17.63570 5.13675 4.42763 2.040156 -3.173081 2.493484
6.41616 9.96776 5.87245 -0.165337 0.202717 0.382365
7.09371 11.55615 5.30929 -0.434364 -0.199482 0.035063
8.09268 10.80006 2.42716 1.431412 -2.474694 0.922637
8.05931 7.26348 5.33908 -0.250033 0.203332 0.627568
9.17209 7.36866 4.06955 0.050922 0.359540 -0.336755
7.43980 7.59451 3.74378 0.018396 -0.107164 -0.209507
3.61406 9.28505 2.86936 0.177839 -0.417548 0.153822
3.88689 8.78215 4.57865 0.324808 0.062433 -0.520697
4.98266 8.14658 3.27565 -0.294848 0.192946 -0.002545
5.29269 11.74880 1.83312 1.605328 -0.976525 1.409367
3.39418 11.36618 4.84607 1.072316 0.157352 -0.507986
11.41660 11.16236 4.41193 0.939080 0.883411 -2.176653
11.05915 11.89745 6.60560 0.083260 0.744736 0.816753
14.47642 9.37760 5.80916 -0.540545 0.671252 -1.668390
13.31269 7.54921 3.23509 -0.851216 0.877183 1.665785
10.51505 7.28342 6.94605 0.065897 -0.294111 0.839795
12.73824 7.69277 7.98426 -0.491944 0.343642 0.365556
9.64218 9.49369 8.58726 -1.414171 0.229405 -0.552609
10.96607 9.87449 9.42042 -0.440999 -1.484374 -0.707860
14.11705 10.45562 4.37272 -0.818142 -2.024835 0.999067
8.97073 12.09364 3.18478 2.800211 0.007548 -2.878048
19.38392 12.90797 8.02566 3.083909 6.901150 6.249726
21.26695 13.07162 6.94532 1.052039 0.458299 0.640930
17.83651 12.31611 4.54016 -3.440550 -0.802939 3.546085
18.24160 12.69201 11.02733 1.061521 -1.239729 -3.180390
20.68042 9.50443 9.58361 -0.493150 0.373980 0.046884
16.83061 12.03690 8.01412 1.820279 0.091035 -0.039184
17.57384 16.61619 6.58755 0.450611 -0.246638 0.230035
17.68318 15.75865 8.18316 0.300261 -0.000541 -0.424309
16.66123 15.18010 6.87278 0.463591 -0.525941 -0.153677
19.15534 15.02854 4.02332 0.100529 0.363422 -0.372519
20.53779 16.19948 7.26024 0.087525 1.950577 2.680011
19.15702 8.46193 4.84645 -0.174470 -0.230537 1.402520
20.12008 8.16797 7.22234 0.093107 -1.031065 0.028701
15.63644 5.92909 5.82654 0.329196 -0.131092 0.243708
16.62644 7.36871 4.14338 0.334987 -0.615373 0.787591
15.48391 8.25545 8.64981 0.188224 -0.074180 -0.945443
16.27401 5.82734 8.39162 -0.198849 1.250019 -0.553239
17.80182 8.65465 9.70874 0.327675 0.834267 1.188344
18.50683 7.23014 9.73802 10.104812 -13.159118 10.016780
18.47471 5.41266 3.90333 -0.061769 -0.097622 -0.126882
17.97143 4.24482 5.06868 -0.948373 2.426298 -1.981620
-----------------------------------------------------------------------------------
total drift: 0.004374 -0.000085 0.010896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -335.1628227540 eV
energy without entropy= -335.0863329797 energy(sigma->0) = -335.13732616
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.525 0.014 2.214
2 0.674 1.511 0.018 2.202
3 0.670 1.492 0.017 2.178
4 0.707 1.463 0.017 2.187
5 0.819 0.902 0.002 1.723
6 0.667 1.461 0.016 2.144
7 0.672 0.957 0.319 1.948
8 0.678 0.995 0.348 2.021
9 0.695 1.019 0.285 1.999
10 0.869 0.528 0.036 1.433
11 0.678 0.959 0.227 1.864
12 0.726 0.870 0.247 1.842
13 0.660 0.870 0.276 1.806
14 0.671 0.903 0.255 1.828
15 0.684 1.015 0.281 1.980
16 0.681 0.853 0.151 1.684
17 1.262 2.848 0.008 4.117
18 1.241 2.974 0.005 4.221
19 1.246 2.918 0.009 4.174
20 1.240 2.951 0.009 4.201
21 1.314 2.566 0.001 3.881
22 1.241 2.872 0.003 4.117
23 1.247 2.931 0.011 4.189
24 1.250 2.962 0.013 4.225
25 0.993 2.065 0.005 3.063
26 0.976 2.198 0.015 3.189
27 1.131 1.589 0.001 2.721
28 0.984 2.208 0.007 3.199
29 0.984 2.296 0.020 3.300
30 0.995 2.126 0.014 3.136
31 0.160 0.002 0.000 0.163
32 0.156 0.002 0.000 0.159
33 0.127 0.004 0.000 0.131
34 0.164 0.002 0.000 0.167
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.159 0.002 0.000 0.161
38 0.158 0.002 0.000 0.160
39 0.160 0.002 0.000 0.162
40 0.138 0.004 0.000 0.143
41 0.148 0.005 0.000 0.154
42 0.165 0.001 0.000 0.166
43 0.158 0.001 0.000 0.159
44 0.097 0.000 0.000 0.097
45 0.119 0.000 0.000 0.120
46 0.150 0.001 0.000 0.151
47 0.147 0.001 0.000 0.147
48 0.168 0.005 0.000 0.173
49 0.149 0.003 0.000 0.152
50 0.095 0.000 0.000 0.096
51 0.101 0.000 0.000 0.101
52 0.161 0.003 0.000 0.165
53 0.158 0.003 0.000 0.161
54 0.091 0.000 0.000 0.092
55 0.119 0.001 0.000 0.120
56 0.099 0.000 0.000 0.099
57 0.093 0.000 0.000 0.093
58 0.158 0.002 0.000 0.160
59 0.158 0.002 0.000 0.161
60 0.158 0.002 0.000 0.160
61 0.156 0.006 0.000 0.162
62 0.172 0.008 0.001 0.180
63 0.140 0.000 0.000 0.140
64 0.152 0.001 0.000 0.153
65 0.150 0.001 0.000 0.150
66 0.144 0.000 0.000 0.144
67 0.142 0.001 0.000 0.143
68 0.140 0.001 0.000 0.140
69 0.169 0.005 0.000 0.173
70 0.243 0.011 0.001 0.254
71 0.159 0.004 0.000 0.163
72 0.136 0.002 0.000 0.138
--------------------------------------------------
tot 33.47 52.92 2.63 89.02
total amount of memory used by VASP MPI-rank0 563031. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. 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): 773.044
User time (sec): 683.590
System time (sec): 89.454
Elapsed time (sec): 773.773
Maximum memory used (kb): 1315616.
Average memory used (kb): N/A
Minor page faults: 437467
Major page faults: 0
Voluntary context switches: 14999