iterations/neb0_image08_iter56_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:47:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.525 0.345- 31 1.10 32 1.10 8 1.83 7 1.87
2 0.279 0.394 0.298- 34 1.10 35 1.10 36 1.11 7 1.87
3 0.149 0.454 0.246- 38 1.10 39 1.10 37 1.10 8 1.87
4 0.655 0.645 0.468- 52 1.10 53 1.10 12 1.88 13 1.90
5 0.571 0.578 0.531- 56 1.04 55 1.14 57 1.24 12 1.87
6 0.586 0.775 0.465- 60 1.11 59 1.11 58 1.11 13 1.94
7 0.279 0.488 0.303- 18 1.64 17 1.66 1 1.87 2 1.87
8 0.180 0.533 0.264- 20 1.67 19 1.68 1 1.83 3 1.87
9 0.364 0.533 0.376- 42 1.49 43 1.54 18 1.57 25 1.75
10 0.444 0.469 0.342- 44 1.47 25 1.76 27 1.82
11 0.384 0.414 0.501- 46 1.41 47 1.47 25 1.74 26 1.77
12 0.613 0.580 0.439- 22 1.62 21 1.71 5 1.87 4 1.88
13 0.638 0.730 0.422- 24 1.68 23 1.69 4 1.90 6 1.94
14 0.628 0.422 0.414- 63 1.43 64 1.50 22 1.69 28 1.73
15 0.558 0.324 0.344- 66 1.43 65 1.48 30 1.77 28 1.87
16 0.556 0.367 0.542- 68 1.48 67 1.53 29 1.68 28 1.73
17 0.293 0.517 0.204- 33 0.99 7 1.66
18 0.313 0.514 0.381- 9 1.57 7 1.64
19 0.205 0.561 0.171- 40 0.96 8 1.68
20 0.144 0.594 0.294- 41 0.96 8 1.67
21 0.583 0.593 0.342- 54 0.95 12 1.71
22 0.630 0.503 0.445- 12 1.62 14 1.69
23 0.630 0.719 0.312- 61 0.98 13 1.69
24 0.680 0.785 0.430- 62 0.99 13 1.68
25 0.395 0.463 0.407- 11 1.74 9 1.75 10 1.76
26 0.357 0.457 0.590- 49 1.01 48 1.01 11 1.77
27 0.438 0.553 0.297- 50 0.96 51 1.23 10 1.82
28 0.580 0.377 0.438- 14 1.73 16 1.73 15 1.87
29 0.590 0.385 0.626- 69 1.07 70 1.07 16 1.68
30 0.594 0.260 0.307- 71 1.00 72 1.00 15 1.77
31 0.215 0.496 0.404- 1 1.10
32 0.236 0.575 0.368- 1 1.10
33 0.268 0.541 0.174- 17 0.99
34 0.274 0.371 0.363- 2 1.10
35 0.311 0.375 0.271- 2 1.10
36 0.252 0.377 0.252- 2 1.11
37 0.122 0.460 0.197- 3 1.10
38 0.134 0.437 0.309- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.583 0.128- 19 0.96
41 0.116 0.580 0.319- 20 0.96
42 0.377 0.554 0.284- 9 1.49
43 0.373 0.592 0.439- 9 1.54
44 0.483 0.454 0.398- 10 1.47
45 0.449 0.411 0.257-
46 0.353 0.364 0.475- 11 1.41
47 0.424 0.387 0.541- 11 1.47
48 0.326 0.474 0.581- 26 1.01
49 0.373 0.487 0.633- 26 1.01
50 0.465 0.573 0.318- 27 0.96
51 0.409 0.593 0.320- 27 1.23
52 0.647 0.649 0.539- 4 1.10
53 0.692 0.645 0.469- 4 1.10
54 0.595 0.623 0.300- 21 0.95
55 0.578 0.605 0.596- 5 1.14
56 0.565 0.528 0.546- 5 1.04
57 0.537 0.603 0.498- 5 1.24
58 0.583 0.826 0.436- 6 1.11
59 0.586 0.783 0.539- 6 1.11
60 0.553 0.753 0.450- 6 1.11
61 0.634 0.755 0.269- 23 0.98
62 0.680 0.812 0.485- 24 0.99
63 0.635 0.416 0.320- 14 1.43
64 0.665 0.398 0.470- 14 1.50
65 0.518 0.291 0.379- 15 1.48
66 0.551 0.366 0.268- 15 1.43
67 0.519 0.418 0.557- 16 1.53
68 0.537 0.299 0.552- 16 1.48
69 0.596 0.436 0.645- 29 1.07
70 0.620 0.358 0.644- 29 1.07
71 0.617 0.272 0.262- 30 1.00
72 0.602 0.221 0.346- 30 1.00
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)
0.225633110 0.524874560 0.344642110
0.279077670 0.394017040 0.297563090
0.148993520 0.453539810 0.246389750
0.655213080 0.645292720 0.467944160
0.570652110 0.577788850 0.531242370
0.585544110 0.775479230 0.465487480
0.279029640 0.487579740 0.303389710
0.180002510 0.533446470 0.264430950
0.363867350 0.532990890 0.375926830
0.443570080 0.468590680 0.342227330
0.383690700 0.414074540 0.500767380
0.612556990 0.580214590 0.439052000
0.638273780 0.729777550 0.421819550
0.627535920 0.422063480 0.413864450
0.558033560 0.324170330 0.343893540
0.555692580 0.366937980 0.541682220
0.292760900 0.517306530 0.204035020
0.313136520 0.513770480 0.380996430
0.204767980 0.561283700 0.171175260
0.144393450 0.594062340 0.293715770
0.583424500 0.592511180 0.342190740
0.629504170 0.503307480 0.445196990
0.629689350 0.718844330 0.311736290
0.680483760 0.784975350 0.430120080
0.394927920 0.462730500 0.406986080
0.357214050 0.457128880 0.589535530
0.438060720 0.552801010 0.297413170
0.579941790 0.376515060 0.437504070
0.590428180 0.385419840 0.625756780
0.593718350 0.259785790 0.306620900
0.215483160 0.496274820 0.403770480
0.235660380 0.574685740 0.368350370
0.268209070 0.540919590 0.173697770
0.273721910 0.370688890 0.363363360
0.310899340 0.374866940 0.270785670
0.252328480 0.376863520 0.252206980
0.122481690 0.460057300 0.196504400
0.133502390 0.436798520 0.308936580
0.171052190 0.413177570 0.223354240
0.186036250 0.582643690 0.127543280
0.116456090 0.579746050 0.319223160
0.376702080 0.554473760 0.284092550
0.373038280 0.591889940 0.439330660
0.483015030 0.454277460 0.397514900
0.448941640 0.411472230 0.256597900
0.353120260 0.364040690 0.475447720
0.424403370 0.386933770 0.541471870
0.325937380 0.474317130 0.581007900
0.372826850 0.487189500 0.633309710
0.465230380 0.573234000 0.317519070
0.408845210 0.592765390 0.320275940
0.647181600 0.649376580 0.539460140
0.692020310 0.645330970 0.469388660
0.595280830 0.623002900 0.300302640
0.578178200 0.605342390 0.595924470
0.564598770 0.527747010 0.546432190
0.536694560 0.603013100 0.497959370
0.583251930 0.826452410 0.436405110
0.585839150 0.783303730 0.538744940
0.552771200 0.752538380 0.450221220
0.633657260 0.755266010 0.268732780
0.680424670 0.812225060 0.485142080
0.635330470 0.416439110 0.319803650
0.665238010 0.397536310 0.470344680
0.517525550 0.290969170 0.378606540
0.550576220 0.365684540 0.267983880
0.518786560 0.418280530 0.557467840
0.537118870 0.298870300 0.552236980
0.595923860 0.436047840 0.644946520
0.619846980 0.358253830 0.643679110
0.617474090 0.271661630 0.262209600
0.602249000 0.221363730 0.346205080
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)
0.22563311 0.52487456 0.34464211
0.27907767 0.39401704 0.29756309
0.14899352 0.45353981 0.24638975
0.65521308 0.64529272 0.46794416
0.57065211 0.57778885 0.53124237
0.58554411 0.77547923 0.46548748
0.27902964 0.48757974 0.30338971
0.18000251 0.53344647 0.26443095
0.36386735 0.53299089 0.37592683
0.44357008 0.46859068 0.34222733
0.38369070 0.41407454 0.50076738
0.61255699 0.58021459 0.43905200
0.63827378 0.72977755 0.42181955
0.62753592 0.42206348 0.41386445
0.55803356 0.32417033 0.34389354
0.55569258 0.36693798 0.54168222
0.29276090 0.51730653 0.20403502
0.31313652 0.51377048 0.38099643
0.20476798 0.56128370 0.17117526
0.14439345 0.59406234 0.29371577
0.58342450 0.59251118 0.34219074
0.62950417 0.50330748 0.44519699
0.62968935 0.71884433 0.31173629
0.68048376 0.78497535 0.43012008
0.39492792 0.46273050 0.40698608
0.35721405 0.45712888 0.58953553
0.43806072 0.55280101 0.29741317
0.57994179 0.37651506 0.43750407
0.59042818 0.38541984 0.62575678
0.59371835 0.25978579 0.30662090
0.21548316 0.49627482 0.40377048
0.23566038 0.57468574 0.36835037
0.26820907 0.54091959 0.17369777
0.27372191 0.37068889 0.36336336
0.31089934 0.37486694 0.27078567
0.25232848 0.37686352 0.25220698
0.12248169 0.46005730 0.19650440
0.13350239 0.43679852 0.30893658
0.17105219 0.41317757 0.22335424
0.18603625 0.58264369 0.12754328
0.11645609 0.57974605 0.31922316
0.37670208 0.55447376 0.28409255
0.37303828 0.59188994 0.43933066
0.48301503 0.45427746 0.39751490
0.44894164 0.41147223 0.25659790
0.35312026 0.36404069 0.47544772
0.42440337 0.38693377 0.54147187
0.32593738 0.47431713 0.58100790
0.37282685 0.48718950 0.63330971
0.46523038 0.57323400 0.31751907
0.40884521 0.59276539 0.32027594
0.64718160 0.64937658 0.53946014
0.69202031 0.64533097 0.46938866
0.59528083 0.62300290 0.30030264
0.57817820 0.60534239 0.59592447
0.56459877 0.52774701 0.54643219
0.53669456 0.60301310 0.49795937
0.58325193 0.82645241 0.43640511
0.58583915 0.78330373 0.53874494
0.55277120 0.75253838 0.45022122
0.63365726 0.75526601 0.26873278
0.68042467 0.81222506 0.48514208
0.63533047 0.41643911 0.31980365
0.66523801 0.39753631 0.47034468
0.51752555 0.29096917 0.37860654
0.55057622 0.36568454 0.26798388
0.51878656 0.41828053 0.55746784
0.53711887 0.29887030 0.55223698
0.59592386 0.43604784 0.64494652
0.61984698 0.35825383 0.64367911
0.61747409 0.27166163 0.26220960
0.60224900 0.22136373 0.34620508
position of ions in cartesian coordinates (Angst):
6.76899330 10.49749120 5.16963165
8.37233010 7.88034080 4.46344635
4.46980560 9.07079620 3.69584625
19.65639240 12.90585440 7.01916240
17.11956330 11.55577700 7.96863555
17.56632330 15.50958460 6.98231220
8.37088920 9.75159480 4.55084565
5.40007530 10.66892940 3.96646425
10.91602050 10.65981780 5.63890245
13.30710240 9.37181360 5.13340995
11.51072100 8.28149080 7.51151070
18.37670970 11.60429180 6.58578000
19.14821340 14.59555100 6.32729325
18.82607760 8.44126960 6.20796675
16.74100680 6.48340660 5.15840310
16.67077740 7.33875960 8.12523330
8.78282700 10.34613060 3.06052530
9.39409560 10.27540960 5.71494645
6.14303940 11.22567400 2.56762890
4.33180350 11.88124680 4.40573655
17.50273500 11.85022360 5.13286110
18.88512510 10.06614960 6.67795485
18.89068050 14.37688660 4.67604435
20.41451280 15.69950700 6.45180120
11.84783760 9.25461000 6.10479120
10.71642150 9.14257760 8.84303295
13.14182160 11.05602020 4.46119755
17.39825370 7.53030120 6.56256105
17.71284540 7.70839680 9.38635170
17.81155050 5.19571580 4.59931350
6.46449480 9.92549640 6.05655720
7.06981140 11.49371480 5.52525555
8.04627210 10.81839180 2.60546655
8.21165730 7.41377780 5.45045040
9.32698020 7.49733880 4.06178505
7.56985440 7.53727040 3.78310470
3.67445070 9.20114600 2.94756600
4.00507170 8.73597040 4.63404870
5.13156570 8.26355140 3.35031360
5.58108750 11.65287380 1.91314920
3.49368270 11.59492100 4.78834740
11.30106240 11.08947520 4.26138825
11.19114840 11.83779880 6.58995990
14.49045090 9.08554920 5.96272350
13.46824920 8.22944460 3.84896850
10.59360780 7.28081380 7.13171580
12.73210110 7.73867540 8.12207805
9.77812140 9.48634260 8.71511850
11.18480550 9.74379000 9.49964565
13.95691140 11.46468000 4.76278605
12.26535630 11.85530780 4.80413910
19.41544800 12.98753160 8.09190210
20.76060930 12.90661940 7.04082990
17.85842490 12.46005800 4.50453960
17.34534600 12.10684780 8.93886705
16.93796310 10.55494020 8.19648285
16.10083680 12.06026200 7.46939055
17.49755790 16.52904820 6.54607665
17.57517450 15.66607460 8.08117410
16.58313600 15.05076760 6.75331830
19.00971780 15.10532020 4.03099170
20.41274010 16.24450120 7.27713120
19.05991410 8.32878220 4.79705475
19.95714030 7.95072620 7.05517020
15.52576650 5.81938340 5.67909810
16.51728660 7.31369080 4.01975820
15.56359680 8.36561060 8.36201760
16.11356610 5.97740600 8.28355470
17.87771580 8.72095680 9.67419780
18.59540940 7.16507660 9.65518665
18.52422270 5.43323260 3.93314400
18.06747000 4.42727460 5.19307620
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2387
Maximum index for augmentation-charges 1431 (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) : 0.1443057E+04 (-0.4417456E+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 = 15173.23266017
-Hartree energ DENC = -20700.32540968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73230480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03473414
eigenvalues EBANDS = -1099.39745746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.05731587 eV
energy without entropy = 1443.09205001 energy(sigma->0) = 1443.06889392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1211741E+04 (-0.1135521E+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 = 15173.23266017
-Hartree energ DENC = -20700.32540968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73230480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01937918
eigenvalues EBANDS = -2311.19209548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.31679117 eV
energy without entropy = 231.29741199 energy(sigma->0) = 231.31033144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5877287E+03 (-0.5840145E+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 = 15173.23266017
-Hartree energ DENC = -20700.32540968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73230480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01214690
eigenvalues EBANDS = -2898.91359375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.41193937 eV
energy without entropy = -356.42408628 energy(sigma->0) = -356.41598834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7106992E+02 (-0.7073984E+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 = 15173.23266017
-Hartree energ DENC = -20700.32540968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73230480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2969.98295771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.48185442 eV
energy without entropy = -427.49345024 energy(sigma->0) = -427.48571969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1660421E+01 (-0.1656500E+01)
number of electron 184.0000076 magnetization
augmentation part 8.2349890 magnetization
Broyden mixing:
rms(total) = 0.42342E+01 rms(broyden)= 0.42317E+01
rms(prec ) = 0.43941E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -20700.32540968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73230480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2971.64337878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.14227549 eV
energy without entropy = -429.15387131 energy(sigma->0) = -429.14614076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4531989E+02 (-0.1475416E+02)
number of electron 184.0000063 magnetization
augmentation part 6.3103839 magnetization
Broyden mixing:
rms(total) = 0.20729E+01 rms(broyden)= 0.20721E+01
rms(prec ) = 0.21099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
1.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21126.07163654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.78743805
PAW double counting = 10040.25407750 -9894.66746982
entropy T*S EENTRO = 0.04264143
eigenvalues EBANDS = -2520.64179779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82238142 eV
energy without entropy = -383.86502284 energy(sigma->0) = -383.83659522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3312689E+01 (-0.1175194E+01)
number of electron 184.0000063 magnetization
augmentation part 6.0426573 magnetization
Broyden mixing:
rms(total) = 0.10355E+01 rms(broyden)= 0.10352E+01
rms(prec ) = 0.10609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21261.93100894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.51763308
PAW double counting = 14788.09169109 -14643.13618874
entropy T*S EENTRO = 0.04970896
eigenvalues EBANDS = -2388.57589334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.50969213 eV
energy without entropy = -380.55940109 energy(sigma->0) = -380.52626178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1428545E+01 (-0.2458124E+00)
number of electron 184.0000064 magnetization
augmentation part 6.1280122 magnetization
Broyden mixing:
rms(total) = 0.41552E+00 rms(broyden)= 0.41548E+00
rms(prec ) = 0.43394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.2635 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21338.10945785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.54158255
PAW double counting = 17010.65652462 -16865.91546697
entropy T*S EENTRO = 0.01521152
eigenvalues EBANDS = -2314.74390704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.08114740 eV
energy without entropy = -379.09635892 energy(sigma->0) = -379.08621791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5413223E+00 (-0.5909559E-01)
number of electron 184.0000063 magnetization
augmentation part 6.0996598 magnetization
Broyden mixing:
rms(total) = 0.93268E-01 rms(broyden)= 0.93208E-01
rms(prec ) = 0.11301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.2821 1.0368 1.0368 1.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21420.86459642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.60001461
PAW double counting = 18592.23163573 -18447.77689639
entropy T*S EENTRO = 0.02508614
eigenvalues EBANDS = -2235.22943455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.53982512 eV
energy without entropy = -378.56491125 energy(sigma->0) = -378.54818716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.6352675E-01 (-0.9409282E-02)
number of electron 184.0000064 magnetization
augmentation part 6.0886928 magnetization
Broyden mixing:
rms(total) = 0.72882E-01 rms(broyden)= 0.72830E-01
rms(prec ) = 0.89360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
2.1830 1.6714 1.0776 1.0776 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21444.63117974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19812512
PAW double counting = 18664.09928212 -18519.59599455
entropy T*S EENTRO = 0.04878605
eigenvalues EBANDS = -2212.06968314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47629837 eV
energy without entropy = -378.52508442 energy(sigma->0) = -378.49256039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3038125E-01 (-0.6691789E-02)
number of electron 184.0000063 magnetization
augmentation part 6.0869979 magnetization
Broyden mixing:
rms(total) = 0.69890E-01 rms(broyden)= 0.69764E-01
rms(prec ) = 0.82934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.0686 1.9820 1.1363 1.1363 0.9332 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21460.84307836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45471114
PAW double counting = 18648.82121271 -18504.25329501
entropy T*S EENTRO = 0.05152192
eigenvalues EBANDS = -2196.15135528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.44591712 eV
energy without entropy = -378.49743904 energy(sigma->0) = -378.46309109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1795585E-01 (-0.1677252E-02)
number of electron 184.0000063 magnetization
augmentation part 6.0897410 magnetization
Broyden mixing:
rms(total) = 0.36024E-01 rms(broyden)= 0.35972E-01
rms(prec ) = 0.49753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.2568 2.2568 1.0905 1.0905 0.9864 0.9864 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21471.97361778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63678530
PAW double counting = 18649.72860703 -18505.13059129
entropy T*S EENTRO = 0.05640668
eigenvalues EBANDS = -2185.21991698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.42796127 eV
energy without entropy = -378.48436795 energy(sigma->0) = -378.44676350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3799828E-02 (-0.4836300E-02)
number of electron 184.0000064 magnetization
augmentation part 6.0841654 magnetization
Broyden mixing:
rms(total) = 0.54537E-01 rms(broyden)= 0.54430E-01
rms(prec ) = 0.64737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
2.3532 2.3532 1.1708 1.1708 0.9795 0.6972 0.6972 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21485.70480057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85227749
PAW double counting = 18639.83906720 -18495.22013435
entropy T*S EENTRO = 0.05184556
eigenvalues EBANDS = -2171.71678254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.42416144 eV
energy without entropy = -378.47600700 energy(sigma->0) = -378.44144330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5081326E-02 (-0.2446762E-02)
number of electron 184.0000063 magnetization
augmentation part 6.0858607 magnetization
Broyden mixing:
rms(total) = 0.17724E-01 rms(broyden)= 0.17572E-01
rms(prec ) = 0.28480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.6681 2.6681 1.1194 1.1194 1.0207 1.0207 0.6695 0.6695 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21492.49455504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94450724
PAW double counting = 18635.66855875 -18491.03656387
entropy T*S EENTRO = 0.05509328
eigenvalues EBANDS = -2165.03048624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.41908012 eV
energy without entropy = -378.47417340 energy(sigma->0) = -378.43744454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3712174E-02 (-0.5546707E-03)
number of electron 184.0000063 magnetization
augmentation part 6.0837276 magnetization
Broyden mixing:
rms(total) = 0.21097E-01 rms(broyden)= 0.21079E-01
rms(prec ) = 0.27712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.8009 2.6604 1.1914 1.1914 1.0726 1.0726 0.8578 0.5630 0.5630 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21504.68549779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09640737
PAW double counting = 18621.11509144 -18476.46510002
entropy T*S EENTRO = 0.05288566
eigenvalues EBANDS = -2153.01094472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.42279229 eV
energy without entropy = -378.47567795 energy(sigma->0) = -378.44042084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5888187E-02 (-0.4276145E-03)
number of electron 184.0000063 magnetization
augmentation part 6.0838398 magnetization
Broyden mixing:
rms(total) = 0.14155E-01 rms(broyden)= 0.14121E-01
rms(prec ) = 0.19671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
3.4041 2.5591 1.5050 1.5050 1.0714 1.0714 0.8977 0.6888 0.6888 0.4570
0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21510.32599074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14031968
PAW double counting = 18612.35579572 -18467.70135770
entropy T*S EENTRO = 0.05408558
eigenvalues EBANDS = -2147.42589877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.42868048 eV
energy without entropy = -378.48276605 energy(sigma->0) = -378.44670900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1112481E-01 (-0.2944147E-03)
number of electron 184.0000064 magnetization
augmentation part 6.0834485 magnetization
Broyden mixing:
rms(total) = 0.12318E-01 rms(broyden)= 0.12288E-01
rms(prec ) = 0.15514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
4.1004 2.4791 1.9039 1.1732 1.1732 1.1619 1.1619 0.7629 0.7629 0.6956
0.5009 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21520.34863109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21841022
PAW double counting = 18598.74910710 -18454.08945235
entropy T*S EENTRO = 0.05547514
eigenvalues EBANDS = -2137.49908007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.43980529 eV
energy without entropy = -378.49528043 energy(sigma->0) = -378.45829701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7688120E-02 (-0.2750083E-03)
number of electron 184.0000063 magnetization
augmentation part 6.0825287 magnetization
Broyden mixing:
rms(total) = 0.61841E-02 rms(broyden)= 0.61598E-02
rms(prec ) = 0.80848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
5.0824 2.4252 2.3341 1.2501 1.2501 1.1014 1.1014 1.0048 0.7231 0.7231
0.5500 0.5500 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21526.55202450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26281230
PAW double counting = 18594.36078293 -18449.69940629
entropy T*S EENTRO = 0.05446171
eigenvalues EBANDS = -2131.34848532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.44749341 eV
energy without entropy = -378.50195512 energy(sigma->0) = -378.46564732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6106185E-02 (-0.6407980E-04)
number of electron 184.0000063 magnetization
augmentation part 6.0825527 magnetization
Broyden mixing:
rms(total) = 0.55684E-02 rms(broyden)= 0.55629E-02
rms(prec ) = 0.67204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
5.4381 2.4709 2.4709 1.2897 1.2897 1.0504 1.0504 0.9284 0.9284 0.7963
0.7963 0.7607 0.5133 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21529.66122167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27029949
PAW double counting = 18592.66235540 -18447.99918544
entropy T*S EENTRO = 0.05440006
eigenvalues EBANDS = -2128.25461320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.45359960 eV
energy without entropy = -378.50799966 energy(sigma->0) = -378.47173295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5549455E-02 (-0.3655099E-04)
number of electron 184.0000063 magnetization
augmentation part 6.0826409 magnetization
Broyden mixing:
rms(total) = 0.29467E-02 rms(broyden)= 0.29395E-02
rms(prec ) = 0.39066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
6.1079 2.6843 2.4724 1.5350 1.5350 1.1193 1.0338 1.0338 0.9156 0.9156
0.7562 0.7562 0.6738 0.5147 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21531.02656480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26956630
PAW double counting = 18597.57466734 -18452.91102784
entropy T*S EENTRO = 0.05429516
eigenvalues EBANDS = -2126.89445096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.45914905 eV
energy without entropy = -378.51344421 energy(sigma->0) = -378.47724744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5502111E-02 (-0.2614634E-04)
number of electron 184.0000063 magnetization
augmentation part 6.0825215 magnetization
Broyden mixing:
rms(total) = 0.20975E-02 rms(broyden)= 0.20927E-02
rms(prec ) = 0.27154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
6.6768 3.1342 2.3413 1.8013 1.2593 1.2593 1.0590 1.0590 1.0470 1.0470
0.7744 0.7744 0.7107 0.7107 0.5133 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21532.03276725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26069762
PAW double counting = 18600.94848427 -18456.28417158
entropy T*S EENTRO = 0.05402103
eigenvalues EBANDS = -2125.88528101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.46465116 eV
energy without entropy = -378.51867219 energy(sigma->0) = -378.48265817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2827003E-02 (-0.1147293E-04)
number of electron 184.0000063 magnetization
augmentation part 6.0824743 magnetization
Broyden mixing:
rms(total) = 0.14030E-02 rms(broyden)= 0.14027E-02
rms(prec ) = 0.18399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
7.1880 3.5304 2.2229 2.2229 1.4555 1.4555 1.0721 1.0721 1.0660 1.0660
0.7842 0.7842 0.8331 0.7268 0.7268 0.5136 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21532.52057186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25608817
PAW double counting = 18601.88410171 -18457.21985133
entropy T*S EENTRO = 0.05408790
eigenvalues EBANDS = -2125.39569853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.46747817 eV
energy without entropy = -378.52156607 energy(sigma->0) = -378.48550747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2415010E-02 (-0.1135538E-04)
number of electron 184.0000063 magnetization
augmentation part 6.0824488 magnetization
Broyden mixing:
rms(total) = 0.86503E-03 rms(broyden)= 0.86206E-03
rms(prec ) = 0.11216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
7.4344 3.8572 2.3474 2.3474 1.3790 1.3790 1.0957 1.0957 1.1337 1.1337
1.0031 0.8003 0.8003 0.7610 0.7546 0.7546 0.5138 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21532.82120564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25167050
PAW double counting = 18602.02125310 -18457.35720531
entropy T*S EENTRO = 0.05424095
eigenvalues EBANDS = -2125.09301254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.46989318 eV
energy without entropy = -378.52413413 energy(sigma->0) = -378.48797349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9400353E-03 (-0.2706427E-05)
number of electron 184.0000063 magnetization
augmentation part 6.0823748 magnetization
Broyden mixing:
rms(total) = 0.52315E-03 rms(broyden)= 0.52287E-03
rms(prec ) = 0.71109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
8.0257 4.4701 2.5472 2.5472 1.5997 1.5997 1.2487 1.2487 1.1131 1.1131
1.0172 0.7992 0.7992 0.9018 0.9018 0.7258 0.7258 0.5137 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21532.97014653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25144621
PAW double counting = 18602.57277707 -18457.90873712
entropy T*S EENTRO = 0.05417795
eigenvalues EBANDS = -2124.94471656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47083321 eV
energy without entropy = -378.52501117 energy(sigma->0) = -378.48889253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8389582E-03 (-0.4647428E-05)
number of electron 184.0000063 magnetization
augmentation part 6.0824253 magnetization
Broyden mixing:
rms(total) = 0.49262E-03 rms(broyden)= 0.49233E-03
rms(prec ) = 0.56708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
8.2041 4.8346 2.6028 2.6028 1.6681 1.4279 1.2006 1.2006 1.1056 1.1056
1.1689 1.0204 1.0204 0.7918 0.7918 0.7414 0.7414 0.7449 0.5138 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21533.05225013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24999733
PAW double counting = 18602.11453096 -18457.45032374
entropy T*S EENTRO = 0.05418888
eigenvalues EBANDS = -2124.86218124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47167217 eV
energy without entropy = -378.52586105 energy(sigma->0) = -378.48973513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1514743E-03 (-0.3224645E-06)
number of electron 184.0000063 magnetization
augmentation part 6.0824178 magnetization
Broyden mixing:
rms(total) = 0.31833E-03 rms(broyden)= 0.31792E-03
rms(prec ) = 0.39539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
8.4012 5.1396 2.7362 2.6443 1.6716 1.6716 1.4656 1.4656 1.1275 1.1275
1.1309 1.1309 0.8012 0.8012 0.9364 0.8592 0.8592 0.7362 0.7362 0.5137
0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21533.07028735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25009361
PAW double counting = 18601.91691440 -18457.25289345
entropy T*S EENTRO = 0.05422271
eigenvalues EBANDS = -2124.84423933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47182365 eV
energy without entropy = -378.52604636 energy(sigma->0) = -378.48989788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1619674E-03 (-0.9999125E-06)
number of electron 184.0000063 magnetization
augmentation part 6.0823848 magnetization
Broyden mixing:
rms(total) = 0.40831E-03 rms(broyden)= 0.40796E-03
rms(prec ) = 0.44149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
8.4561 5.5324 2.9466 2.5063 2.0562 1.4684 1.4684 1.1145 1.1145 1.0664
1.0664 1.1456 1.1456 0.8051 0.8051 0.9476 0.8542 0.8542 0.7331 0.7331
0.5137 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21533.08486866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24983579
PAW double counting = 18601.66839155 -18457.00444012
entropy T*S EENTRO = 0.05420751
eigenvalues EBANDS = -2124.82947744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47198561 eV
energy without entropy = -378.52619312 energy(sigma->0) = -378.49005478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6178377E-04 (-0.2007078E-06)
number of electron 184.0000063 magnetization
augmentation part 6.0823665 magnetization
Broyden mixing:
rms(total) = 0.22788E-03 rms(broyden)= 0.22775E-03
rms(prec ) = 0.25579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
8.5241 5.7167 3.2726 2.4892 2.2868 1.2413 1.2413 1.4833 1.4833 1.1191
1.1191 1.1812 1.1812 0.3226 0.8002 0.8002 0.5137 0.9428 0.9428 0.7372
0.7372 0.9009 0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21533.09406004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24993295
PAW double counting = 18601.70767319 -18457.04370413
entropy T*S EENTRO = 0.05419681
eigenvalues EBANDS = -2124.82045195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47204740 eV
energy without entropy = -378.52624421 energy(sigma->0) = -378.49011300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5302689E-04 (-0.5837930E-06)
number of electron 184.0000063 magnetization
augmentation part 6.0823937 magnetization
Broyden mixing:
rms(total) = 0.29838E-03 rms(broyden)= 0.29811E-03
rms(prec ) = 0.31464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7619
8.5756 6.2583 3.6994 2.5793 2.3332 1.9009 1.0833 1.0833 1.4138 1.4138
1.0510 1.0510 1.1630 1.0795 1.0795 0.8004 0.8004 0.8931 0.8578 0.8578
0.7380 0.7380 0.3226 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21533.10041575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24982866
PAW double counting = 18601.61244373 -18456.94833971
entropy T*S EENTRO = 0.05419252
eigenvalues EBANDS = -2124.81417564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47210042 eV
energy without entropy = -378.52629294 energy(sigma->0) = -378.49016460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3159137E-04 (-0.1601848E-06)
number of electron 184.0000063 magnetization
augmentation part 6.0823987 magnetization
Broyden mixing:
rms(total) = 0.21356E-03 rms(broyden)= 0.21353E-03
rms(prec ) = 0.22344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
8.6548 6.4550 3.9595 2.5373 2.5373 1.6535 1.6535 1.0026 1.0026 1.3144
1.3144 1.1087 1.1087 0.3226 1.1267 1.0342 1.0342 0.8010 0.8010 0.5137
0.8420 0.8420 0.7354 0.7354 0.7870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21533.10715171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24980031
PAW double counting = 18601.63632641 -18456.97224113
entropy T*S EENTRO = 0.05419385
eigenvalues EBANDS = -2124.80742551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47213201 eV
energy without entropy = -378.52632587 energy(sigma->0) = -378.49019663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8002120E-05 (-0.8922500E-07)
number of electron 184.0000063 magnetization
augmentation part 6.0823987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.23266017
-Hartree energ DENC = -21533.11224775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24988640
PAW double counting = 18601.66608949 -18457.00203821
entropy T*S EENTRO = 0.05419359
eigenvalues EBANDS = -2124.80238930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.47214002 eV
energy without entropy = -378.52633361 energy(sigma->0) = -378.49020455
--------------------------------------------------------------------------------------------------------
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 -57.4823 2 -57.5316 3 -57.9702 4 -57.9317 5 -57.4579
6 -57.8505 7 -93.1234 8 -93.4397 9 -93.0265 10 -93.4161
11 -92.9028 12 -93.2659 13 -93.6811 14 -93.1190 15 -93.1453
16 -92.6745 17 -79.4572 18 -80.0064 19 -80.4341 20 -80.1584
21 -79.5935 22 -79.5925 23 -80.1437 24 -80.1424 25 -72.0857
26 -72.2820 27 -72.0782 28 -71.9333 29 -72.2253 30 -72.3643
31 -41.7492 32 -41.6316 33 -43.4361 34 -41.2650 35 -41.2233
36 -41.3200 37 -41.7802 38 -41.8413 39 -41.7622 40 -44.8470
41 -44.6652 42 -40.1948 43 -39.7930 44 -40.3448 45 -39.2664
46 -40.2466 47 -40.1335 48 -43.0198 49 -43.0566 50 -43.3528
51 -42.2593 52 -41.9668 53 -41.8906 54 -44.0798 55 -41.0027
56 -41.6693 57 -40.3314 58 -41.4706 59 -41.4534 60 -41.3848
61 -44.4230 62 -44.3704 63 -40.4167 64 -39.5896 65 -40.2418
66 -40.5097 67 -39.3634 68 -39.9344 69 -42.5220 70 -42.4687
71 -43.1998 72 -43.2195
E-fermi : -5.1571 XC(G=0): -1.0282 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0050 2.00000
2 -24.6697 2.00000
3 -24.5661 2.00000
4 -24.4172 2.00000
5 -24.2023 2.00000
6 -24.0571 2.00000
7 -23.7485 2.00000
8 -23.5191 2.00000
9 -20.5873 2.00000
10 -20.4853 2.00000
11 -20.2897 2.00000
12 -20.1790 2.00000
13 -19.4791 2.00000
14 -19.3371 2.00000
15 -17.2853 2.00000
16 -17.2378 2.00000
17 -16.7488 2.00000
18 -16.5560 2.00000
19 -16.3332 2.00000
20 -16.0896 2.00000
21 -13.7612 2.00000
22 -13.5114 2.00000
23 -13.4152 2.00000
24 -13.2928 2.00000
25 -13.0034 2.00000
26 -12.7886 2.00000
27 -12.5696 2.00000
28 -12.4287 2.00000
29 -12.3809 2.00000
30 -12.2001 2.00000
31 -11.8220 2.00000
32 -11.6664 2.00000
33 -11.6231 2.00000
34 -11.5718 2.00000
35 -11.2708 2.00000
36 -10.9253 2.00000
37 -10.6082 2.00000
38 -10.3054 2.00000
39 -10.2753 2.00000
40 -10.1294 2.00000
41 -9.9619 2.00000
42 -9.8936 2.00000
43 -9.8224 2.00000
44 -9.6336 2.00000
45 -9.5706 2.00000
46 -9.4751 2.00000
47 -9.4458 2.00000
48 -9.3172 2.00000
49 -9.2633 2.00000
50 -9.2077 2.00000
51 -9.1735 2.00000
52 -9.1242 2.00000
53 -9.0748 2.00000
54 -9.0296 2.00000
55 -8.9709 2.00000
56 -8.7453 2.00000
57 -8.6714 2.00000
58 -8.6602 2.00000
59 -8.6056 2.00000
60 -8.5990 2.00000
61 -8.4705 2.00000
62 -8.3990 2.00000
63 -8.3568 2.00000
64 -8.1405 2.00000
65 -8.0733 2.00000
66 -7.9771 2.00000
67 -7.9395 2.00000
68 -7.8871 2.00000
69 -7.7962 2.00000
70 -7.7022 2.00000
71 -7.6254 2.00000
72 -7.5733 2.00000
73 -7.3813 2.00000
74 -7.3637 2.00000
75 -7.2828 2.00000
76 -7.2695 2.00000
77 -7.1144 2.00000
78 -7.0451 2.00000
79 -6.8692 2.00000
80 -6.8173 2.00000
81 -6.6327 2.00000
82 -6.5692 2.00000
83 -6.3983 2.00000
84 -6.2158 2.00000
85 -6.0486 2.00000
86 -6.0092 2.00000
87 -5.8737 2.00000
88 -5.6141 2.00573
89 -5.3832 2.06783
90 -5.3647 2.05731
91 -5.3307 2.01092
92 -5.2812 1.85820
93 -0.9455 -0.00000
94 -0.7734 -0.00000
95 -0.7317 -0.00000
96 -0.4473 -0.00000
97 -0.3222 -0.00000
98 -0.2103 -0.00000
99 -0.0950 -0.00000
100 -0.0212 -0.00000
101 0.0811 -0.00000
102 0.1129 -0.00000
103 0.2081 0.00000
104 0.2477 0.00000
105 0.3243 0.00000
106 0.3445 0.00000
107 0.4229 0.00000
108 0.4650 0.00000
109 0.4818 0.00000
110 0.5091 0.00000
111 0.5622 0.00000
112 0.6387 0.00000
113 0.6532 0.00000
114 0.6776 0.00000
115 0.6937 0.00000
116 0.7509 0.00000
117 0.7752 0.00000
118 0.7895 0.00000
119 0.8111 0.00000
120 0.8351 0.00000
121 0.8621 0.00000
122 0.8836 0.00000
123 0.9409 0.00000
124 0.9559 0.00000
125 0.9852 0.00000
126 1.0154 0.00000
127 1.0519 0.00000
128 1.0909 0.00000
129 1.0961 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
10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.531 17.991 0.001 0.004 -0.001 -0.005 -0.013 0.002
0.001 0.001 -4.310 0.002 -0.003 8.432 -0.003 0.006
0.003 0.004 0.002 -4.308 0.000 -0.003 8.429 -0.001
-0.001 -0.001 -0.003 0.000 -4.303 0.006 -0.001 8.420
-0.004 -0.005 8.432 -0.003 0.006 -18.633 0.005 -0.011
-0.010 -0.013 -0.003 8.429 -0.001 0.005 -18.626 0.002
0.002 0.002 0.006 -0.001 8.420 -0.011 0.002 -18.609
total augmentation occupancy for first ion, spin component: 1
7.457 -3.190 0.090 0.184 -0.009 0.013 0.029 -0.001
-3.190 1.392 -0.065 -0.148 0.012 -0.007 -0.017 0.000
0.090 -0.065 1.600 -0.006 -0.004 0.139 -0.004 0.006
0.184 -0.148 -0.006 1.607 0.020 -0.004 0.135 0.001
-0.009 0.012 -0.004 0.020 1.643 0.006 0.001 0.128
0.013 -0.007 0.139 -0.004 0.006 0.012 -0.001 0.001
0.029 -0.017 -0.004 0.135 0.001 -0.001 0.012 0.000
-0.001 0.000 0.006 0.001 0.128 0.001 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4436.51323 4604.61368 6132.09338 548.76023 -642.40165 1149.05485
Hartree 6394.98280 6758.23916 8379.89869 491.72689 -508.35843 1085.61766
E(xc) -722.34182 -722.95114 -722.82402 -0.01916 -0.21950 -0.09810
Local -12807.07441-13358.58477-16488.78769 -1035.14311 1120.91085 -2226.52397
n-local -60.76718 -60.35639 -61.62993 -0.00378 -2.95945 2.32785
augment 10.37700 10.49740 9.32040 -0.28745 1.84951 -0.61830
Kinetic 2736.97054 2735.98059 2722.38514 6.42684 25.41325 -10.88689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4229095 -19.7987155 -16.7812815 11.4604576 -5.7654327 -1.1268986
in kB 0.2533059 -3.5245615 -2.9873988 2.0401873 -1.0263606 -0.2006102
external PRESSURE = -2.0862181 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
-----------------------------------------------------------------------------------------------
0.119E+03 -.311E+02 -.106E+03 -.118E+03 0.300E+02 0.103E+03 -.445E+00 0.100E+01 0.315E+01 -.735E-04 -.178E-04 0.133E-03
0.685E+02 0.189E+03 0.273E+02 -.681E+02 -.186E+03 -.270E+02 -.403E+00 -.292E+01 -.294E+00 0.163E-04 -.122E-03 0.170E-04
0.163E+03 0.114E+03 0.282E+02 -.161E+03 -.111E+03 -.281E+02 -.180E+01 -.248E+01 -.212E+00 -.639E-04 0.215E-04 0.801E-05
-.180E+03 -.183E+02 -.600E+02 0.179E+03 0.166E+02 0.565E+02 0.351E+00 0.274E+01 0.375E+01 -.979E-05 -.545E-04 -.475E-04
0.433E+02 -.653E+02 -.145E+03 -.415E+02 0.673E+02 0.142E+03 -.397E+01 0.200E+01 0.178E+01 0.264E-04 0.210E-05 0.102E-03
0.541E+02 -.137E+03 -.564E+02 -.517E+02 0.135E+03 0.550E+02 -.232E+01 0.206E+01 0.170E+01 -.369E-04 -.988E-04 0.777E-04
0.976E+02 0.654E+02 0.108E+02 -.101E+03 -.666E+02 -.113E+02 0.213E+01 0.913E+00 -.327E-01 0.413E-04 -.613E-04 0.221E-03
0.131E+03 0.216E+02 -.136E+02 -.131E+03 -.245E+02 0.163E+02 -.760E+00 0.320E+01 -.273E+01 -.210E-03 0.942E-04 0.172E-03
-.216E+02 -.151E+03 -.151E+02 0.195E+02 0.152E+03 0.119E+02 0.358E+01 -.431E+00 0.392E+01 0.544E-04 0.494E-04 -.146E-04
-.832E+02 0.905E+02 0.828E+02 0.840E+02 -.904E+02 -.791E+02 -.174E+01 -.406E+00 -.537E+01 0.715E-04 0.187E-03 -.113E-03
0.838E+01 0.159E+03 -.964E+02 -.925E+01 -.162E+03 0.973E+02 0.856E+00 0.506E+01 0.236E+00 0.112E-03 -.184E-03 -.177E-03
-.923E+02 -.619E+02 -.273E+02 0.902E+02 0.609E+02 0.319E+02 0.108E+01 0.752E+00 -.509E+01 0.250E-04 0.987E-04 -.153E-04
-.510E+02 -.758E+02 -.541E+02 0.500E+02 0.766E+02 0.553E+02 0.360E+00 0.212E+00 -.183E+01 -.995E-04 -.213E-03 -.189E-03
-.191E+03 0.101E+03 0.665E+02 0.194E+03 -.105E+03 -.677E+02 -.253E+01 0.466E+01 0.315E+01 0.514E-04 -.320E-03 -.730E-04
0.399E+02 0.957E+02 0.825E+02 -.425E+02 -.966E+02 -.859E+02 0.414E+01 0.394E+00 0.515E+01 0.160E-03 -.759E-04 0.438E-04
0.679E+02 0.123E+03 -.924E+02 -.681E+02 -.122E+03 0.950E+02 -.709E+00 -.826E-01 -.278E+01 0.198E-03 -.285E-04 0.287E-04
-.598E+02 -.473E+02 0.277E+03 0.947E+02 0.406E+02 -.289E+03 -.351E+02 0.678E+01 0.118E+02 0.441E-05 -.151E-04 -.850E-04
0.125E+03 -.865E+02 -.159E+03 -.140E+03 0.883E+02 0.182E+03 0.128E+02 -.240E+01 -.219E+02 -.165E-04 -.925E-05 0.129E-03
0.786E+02 -.123E+03 0.243E+03 -.439E+02 0.116E+03 -.240E+03 -.345E+02 0.680E+01 -.287E+01 -.111E-03 -.514E-04 -.161E-03
0.249E+03 -.230E+03 -.543E+02 -.233E+03 0.264E+03 0.467E+02 -.158E+02 -.343E+02 0.740E+01 -.542E-04 0.110E-04 0.209E-03
0.608E+02 -.156E+02 0.214E+03 -.914E+02 -.679E+01 -.211E+03 0.308E+02 0.213E+02 -.128E+01 0.199E-03 0.158E-04 -.230E-03
-.267E+03 0.639E+02 -.276E+02 0.278E+03 -.672E+02 0.389E+02 -.108E+02 0.176E+01 -.122E+02 0.218E-04 -.243E-03 -.129E-03
-.781E+02 -.982E+02 0.255E+03 0.694E+02 0.658E+02 -.258E+03 0.907E+01 0.324E+02 0.329E+01 -.803E-04 -.408E-03 -.254E-03
-.285E+03 -.212E+03 0.293E+01 0.307E+03 0.211E+03 -.328E+02 -.227E+02 0.148E+01 0.307E+02 -.888E-04 -.264E-03 0.147E-03
-.131E+02 0.969E+02 -.278E+02 0.111E+02 -.101E+03 0.280E+02 0.265E+01 0.386E+01 -.656E+00 0.709E-04 -.238E-04 -.957E-04
0.831E+02 0.375E+02 -.208E+03 -.805E+02 -.531E+02 0.209E+03 -.225E+01 0.149E+02 -.225E+01 -.133E-04 0.159E-03 0.305E-05
-.377E+02 -.118E+03 0.164E+03 0.269E+02 0.114E+03 -.185E+03 0.841E+01 0.459E+01 0.221E+02 0.180E-03 0.176E-03 -.238E-03
-.419E+02 0.118E+03 0.169E+02 0.401E+02 -.119E+03 -.178E+02 0.102E+01 -.806E+00 -.938E+00 0.134E-03 -.160E-03 0.132E-04
-.846E+02 0.923E+02 -.214E+03 0.749E+02 -.973E+02 0.219E+03 0.127E+02 0.593E+01 -.294E+01 0.686E-04 -.128E-03 -.476E-04
-.747E+02 0.180E+03 0.991E+02 0.605E+02 -.180E+03 -.104E+03 0.130E+02 0.125E+01 0.535E+01 -.456E-04 0.202E-03 0.893E-04
0.468E+02 0.284E+02 -.735E+02 -.484E+02 -.311E+02 0.779E+02 0.144E+01 0.273E+01 -.434E+01 -.236E-04 -.492E-05 0.561E-04
0.117E+02 -.755E+02 -.426E+02 -.103E+02 0.805E+02 0.444E+02 -.147E+01 -.484E+01 -.179E+01 -.936E-05 0.124E-04 0.403E-04
0.458E+02 -.512E+02 0.785E+02 -.513E+02 0.549E+02 -.822E+02 0.575E+01 -.378E+01 0.380E+01 -.701E-04 0.574E-04 -.886E-04
0.295E+02 0.648E+02 -.495E+02 -.303E+02 -.671E+02 0.542E+02 0.741E+00 0.230E+01 -.477E+01 0.585E-05 -.378E-04 0.295E-04
-.325E+02 0.619E+02 0.340E+02 0.370E+02 -.637E+02 -.359E+02 -.462E+01 0.189E+01 0.195E+01 0.323E-04 -.496E-04 -.718E-05
0.517E+02 0.596E+02 0.417E+02 -.554E+02 -.612E+02 -.448E+02 0.378E+01 0.169E+01 0.325E+01 -.277E-05 -.373E-04 -.210E-04
0.740E+02 0.142E+02 0.473E+02 -.779E+02 -.136E+02 -.510E+02 0.390E+01 -.595E+00 0.367E+01 -.430E-05 -.920E-06 -.127E-04
0.592E+02 0.403E+02 -.478E+02 -.616E+02 -.421E+02 0.525E+02 0.228E+01 0.171E+01 -.457E+01 -.145E-04 0.831E-05 0.269E-04
0.568E+01 0.685E+02 0.278E+02 -.244E+01 -.725E+02 -.295E+02 -.321E+01 0.400E+01 0.171E+01 -.119E-05 -.955E-05 -.185E-04
0.681E+02 -.585E+02 0.952E+02 -.732E+02 0.625E+02 -.101E+03 0.481E+01 -.386E+01 0.591E+01 -.643E-04 0.366E-04 -.103E-03
0.115E+03 0.408E+01 -.451E+02 -.123E+03 -.635E+01 0.486E+02 0.739E+01 0.226E+01 -.337E+01 0.127E-03 0.484E-04 -.204E-04
0.733E+01 -.340E+02 0.503E+02 -.865E+01 0.342E+02 -.535E+02 -.973E+00 -.716E+00 0.307E+01 0.953E-04 0.237E-04 -.213E-04
0.365E+01 -.619E+02 -.354E+02 -.331E+01 0.636E+02 0.369E+02 -.498E+00 -.213E+01 -.178E+01 0.300E-04 0.371E-04 0.856E-05
-.202E+02 0.141E+02 -.848E+01 0.232E+02 -.145E+02 0.105E+02 -.256E+01 0.685E+00 -.183E+01 0.399E-04 -.153E-04 0.274E-05
-.471E+01 0.364E+02 0.438E+02 0.452E+01 -.362E+02 -.437E+02 -.217E+00 0.134E+01 0.152E+01 0.252E-04 -.209E-04 -.175E-04
0.298E+02 0.628E+02 -.871E+01 -.332E+02 -.666E+02 0.737E+01 0.233E+01 0.252E+01 0.968E+00 0.622E-05 -.530E-04 -.302E-04
-.181E+02 0.388E+02 -.343E+02 0.212E+02 -.402E+02 0.357E+02 -.265E+01 0.120E+01 -.143E+01 0.441E-04 -.319E-04 -.199E-04
0.861E+02 -.211E+02 -.307E+02 -.935E+02 0.237E+02 0.297E+02 0.695E+01 -.248E+01 0.886E+00 -.160E-03 0.695E-04 -.632E-05
-.204E+02 -.442E+02 -.798E+02 0.243E+02 0.488E+02 0.849E+02 -.343E+01 -.440E+01 -.496E+01 0.738E-04 0.121E-03 0.101E-03
-.616E+02 -.557E+02 -.130E+01 0.723E+02 0.612E+02 0.453E+01 -.720E+01 -.378E+01 -.263E+01 -.108E-03 -.282E-04 -.842E-04
0.224E+02 -.787E+02 0.443E+01 -.208E+02 0.784E+02 -.480E+01 0.236E+01 -.272E+01 -.708E+00 0.121E-03 -.273E-04 -.468E-04
-.262E+02 -.156E+02 -.811E+02 0.251E+02 0.160E+02 0.865E+02 0.108E+01 -.340E+00 -.516E+01 0.324E-06 -.387E-05 0.168E-04
-.979E+02 0.109E+01 -.132E+02 0.103E+03 -.156E+01 0.128E+02 -.533E+01 -.710E-01 -.250E+00 -.211E-04 -.192E-04 -.423E-05
-.292E+02 -.533E+02 0.980E+02 0.331E+02 0.603E+02 -.105E+03 -.326E+01 -.591E+01 0.620E+01 0.435E-04 0.432E-04 -.793E-04
-.675E+01 -.358E+02 -.787E+02 0.743E+01 0.377E+02 0.818E+02 -.896E+00 -.231E+01 -.416E+01 -.149E-05 0.175E-05 0.273E-04
0.177E+02 0.354E+02 -.465E+02 -.194E+02 -.434E+02 0.483E+02 0.110E+01 0.611E+01 -.139E+01 0.948E-05 -.147E-04 0.259E-04
0.529E+02 -.352E+02 -.860E+01 -.538E+02 0.355E+02 0.856E+01 0.303E+01 -.151E+01 0.156E+01 0.343E-05 0.653E-05 0.243E-04
0.148E+02 -.804E+02 0.140E+02 -.149E+02 0.849E+02 -.161E+02 0.428E+00 -.480E+01 0.201E+01 -.155E-04 -.567E-04 0.253E-04
0.711E+01 -.369E+02 -.710E+02 -.706E+01 0.375E+02 0.760E+02 0.425E-01 -.760E+00 -.516E+01 -.196E-05 -.189E-04 0.398E-04
0.625E+02 -.136E+02 0.155E+01 -.668E+02 0.112E+02 -.266E+01 0.474E+01 0.211E+01 0.108E+01 0.329E-07 -.145E-04 0.812E-05
-.225E+02 -.832E+02 0.923E+02 0.234E+02 0.887E+02 -.972E+02 -.941E+00 -.578E+01 0.544E+01 -.346E-04 -.186E-03 0.612E-04
-.346E+02 -.772E+02 -.807E+02 0.348E+02 0.811E+02 0.863E+02 -.191E+00 -.437E+01 -.635E+01 -.959E-05 -.558E-05 0.979E-04
-.440E+02 0.145E+02 0.549E+02 0.447E+02 -.148E+02 -.593E+02 -.584E+00 0.219E+00 0.336E+01 0.132E-04 -.300E-04 -.113E-04
-.714E+02 0.311E+02 -.180E+02 0.737E+02 -.322E+02 0.196E+02 -.229E+01 0.930E+00 -.179E+01 -.171E-04 -.390E-04 -.101E-04
0.337E+02 0.461E+02 0.339E+00 -.365E+02 -.475E+02 0.836E+00 0.261E+01 0.147E+01 -.107E+01 0.388E-04 -.120E-04 0.344E-06
0.406E+01 0.204E+00 0.536E+02 -.483E+01 0.253E+01 -.573E+02 0.573E+00 -.203E+01 0.280E+01 0.467E-04 -.213E-04 0.193E-04
0.309E+02 -.338E+01 -.302E+02 -.328E+02 0.490E+01 0.304E+02 0.207E+01 -.192E+01 -.494E+00 0.660E-04 -.317E-04 0.246E-05
0.163E+02 0.592E+02 -.243E+02 -.176E+02 -.623E+02 0.246E+02 0.124E+01 0.287E+01 -.408E+00 0.476E-04 0.231E-04 -.303E-04
-.269E+02 -.507E+02 -.586E+02 0.274E+02 0.549E+02 0.599E+02 -.933E+00 -.584E+01 -.175E+01 0.465E-05 -.825E-04 -.291E-04
-.762E+02 0.523E+02 -.472E+02 0.795E+02 -.545E+02 0.482E+02 -.497E+01 0.307E+01 -.161E+01 -.504E-04 0.357E-04 -.538E-04
-.705E+02 0.104E+02 0.668E+02 0.762E+02 -.856E+01 -.722E+02 -.524E+01 -.177E+01 0.507E+01 -.494E-04 0.359E-04 0.712E-04
-.340E+02 0.855E+02 -.318E+02 0.360E+02 -.917E+02 0.365E+02 -.182E+01 0.580E+01 -.440E+01 -.322E-04 0.117E-03 -.219E-04
-----------------------------------------------------------------------------------------------
0.275E+02 -.584E+02 -.281E+02 0.149E-12 -.412E-12 0.313E-12 -.275E+02 0.584E+02 0.281E+02 0.713E-03 -.164E-02 -.529E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76899 10.49749 5.16963 0.129347 -0.167659 -0.095064
8.37233 7.88034 4.46345 -0.022779 -0.043450 0.013620
4.46981 9.07080 3.69585 -0.044984 0.056070 -0.092018
19.65639 12.90585 7.01916 -0.507594 1.069545 0.225823
17.11956 11.55578 7.96864 -2.085304 4.086239 -0.824513
17.56632 15.50958 6.98231 0.111271 -0.124822 0.311033
8.37089 9.75159 4.55085 -0.815070 -0.331715 -0.447792
5.40008 10.66893 3.96646 -0.292117 0.275733 -0.067385
10.91602 10.65982 5.63890 1.490923 0.661473 0.750306
13.30710 9.37181 5.13341 -1.008460 -0.345038 -1.689823
11.51072 8.28149 7.51151 -0.014026 1.746688 1.138491
18.37671 11.60429 6.58578 -0.969443 -0.200572 -0.453312
19.14821 14.59555 6.32729 -0.589520 0.998967 -0.635150
18.82608 8.44127 6.20797 0.256873 0.944568 1.941287
16.74101 6.48341 5.15840 1.561661 -0.526451 1.727052
16.67078 7.33876 8.12523 -0.915920 0.809315 -0.232180
8.78283 10.34613 3.06053 -0.202608 0.121200 0.046194
9.39410 10.27541 5.71495 -1.998839 -0.529373 0.541253
6.14304 11.22567 2.56763 0.149807 -0.215317 0.307295
4.33180 11.88125 4.40574 0.192303 -0.094326 -0.202289
17.50273 11.85022 5.13286 0.260445 -1.131342 2.108742
18.88513 10.06615 6.67795 0.463065 -1.545842 -0.909453
18.89068 14.37689 4.67604 0.330518 0.030255 -0.068778
20.41451 15.69951 6.45180 -0.198098 0.147630 0.767240
11.84784 9.25461 6.10479 0.714802 0.048089 -0.411661
10.71642 9.14258 8.84303 0.353750 -0.702848 -0.915984
13.14182 11.05602 4.46120 -2.436039 0.705133 0.609637
17.39825 7.53030 6.56256 -0.732601 -0.966538 -1.813199
17.71285 7.70840 9.38635 2.882221 0.919406 2.236509
17.81155 5.19572 4.59931 -1.243333 1.112077 0.267501
6.46449 9.92550 6.05656 -0.133344 -0.049079 0.088315
7.06981 11.49371 5.52526 -0.065572 0.133270 0.022640
8.04627 10.81839 2.60547 0.175714 -0.124257 0.151609
8.21166 7.41378 5.45045 0.002883 0.050272 -0.087465
9.32698 7.49734 4.06179 -0.088853 0.084036 0.039672
7.56985 7.53727 3.78310 0.130978 0.033209 0.104472
3.67445 9.20115 2.94757 -0.043698 -0.052448 -0.023075
4.00507 8.73597 4.63405 -0.055057 -0.040533 0.050142
5.13157 8.26355 3.35031 0.022475 0.012230 -0.016981
5.58109 11.65287 1.91315 -0.217648 0.187888 -0.280461
3.49368 11.59492 4.78835 -0.242810 -0.020330 0.097369
11.30106 11.08948 4.26139 -2.297360 -0.489363 -0.202148
11.19115 11.83780 6.58996 -0.161990 -0.414144 -0.326659
14.49045 9.08555 5.96272 0.391514 0.258227 0.145185
13.46825 8.22944 3.84897 -0.405799 1.557134 1.631102
10.59361 7.28081 7.13172 -1.027153 -1.259156 -0.370964
12.73210 7.73868 8.12208 0.427725 -0.140027 -0.102030
9.77812 9.48634 8.71512 -0.526271 0.048890 -0.151493
11.18481 9.74379 9.49965 0.528795 0.202434 0.211204
13.95691 11.46468 4.76279 3.452842 1.770960 0.591848
12.26536 11.85531 4.80414 3.945338 -2.939376 -1.084835
19.41545 12.98753 8.09190 -0.020187 0.085094 0.232772
20.76061 12.90662 7.04083 -0.178454 -0.540972 -0.672372
17.85842 12.46006 4.50454 0.687977 1.133523 -0.948564
17.34535 12.10685 8.93887 -0.212558 -0.405445 -1.066729
16.93796 10.55494 8.19648 -0.651209 -1.891765 0.415450
16.10084 12.06026 7.46939 2.189370 -1.267749 1.518180
17.49756 16.52905 6.54608 0.315861 -0.269876 -0.050880
17.57517 15.66607 8.08117 0.088021 -0.114905 -0.167084
16.58314 15.05077 6.75332 0.411865 -0.239537 -0.029604
19.00972 15.10532 4.03099 -0.030120 -0.285849 0.571146
20.41274 16.24450 7.27713 0.027081 -0.425611 -0.740758
19.05991 8.32878 4.79705 0.200445 -0.092606 -1.089601
19.95714 7.95073 7.05517 0.046328 -0.219937 -0.261163
15.52577 5.81938 5.67910 -0.159238 0.049883 0.102761
16.51729 7.31369 4.01976 -0.205161 0.703376 -0.899453
15.56360 8.36561 8.36202 0.231151 -0.391198 -0.251408
16.11357 5.97741 8.28355 0.018353 -0.253178 -0.110297
17.87772 8.72096 9.67420 -0.422898 -1.654590 -0.517816
18.59541 7.16508 9.65519 -1.643539 0.824020 -0.622829
18.52422 5.43323 3.93314 0.482373 0.024738 -0.327688
18.06747 4.42727 5.19308 0.191578 -0.384350 0.295109
-----------------------------------------------------------------------------------
total drift: 0.002214 -0.005895 -0.020408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -378.4721400167 eV
energy without entropy= -378.5263336069 energy(sigma->0) = -378.49020455
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 1.511 0.014 2.199
2 0.671 1.498 0.017 2.186
3 0.672 1.507 0.017 2.196
4 0.672 1.478 0.014 2.163
5 0.672 1.467 0.016 2.154
6 0.669 1.472 0.017 2.157
7 0.671 0.974 0.341 1.986
8 0.674 0.967 0.320 1.961
9 0.688 1.002 0.321 2.012
10 0.676 0.904 0.198 1.778
11 0.684 0.993 0.234 1.911
12 0.664 0.944 0.326 1.934
13 0.668 0.916 0.292 1.875
14 0.675 0.958 0.263 1.896
15 0.682 0.954 0.203 1.839
16 0.681 0.999 0.259 1.939
17 1.244 2.945 0.010 4.199
18 1.244 3.005 0.007 4.256
19 1.242 2.956 0.010 4.208
20 1.246 2.942 0.011 4.199
21 1.245 2.943 0.011 4.198
22 1.237 2.967 0.005 4.209
23 1.239 2.945 0.009 4.193
24 1.248 2.922 0.010 4.180
25 0.973 2.195 0.006 3.174
26 0.964 2.227 0.014 3.205
27 0.997 2.133 0.015 3.146
28 0.974 2.169 0.006 3.149
29 0.961 2.207 0.012 3.180
30 0.962 2.236 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.162
33 0.146 0.006 0.000 0.152
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.157 0.006 0.000 0.163
41 0.157 0.006 0.000 0.163
42 0.153 0.001 0.000 0.154
43 0.147 0.001 0.000 0.148
44 0.152 0.001 0.000 0.153
45 0.130 0.000 0.000 0.130
46 0.163 0.001 0.000 0.163
47 0.153 0.001 0.000 0.154
48 0.164 0.004 0.000 0.169
49 0.164 0.004 0.000 0.168
50 0.181 0.005 0.000 0.186
51 0.119 0.002 0.000 0.122
52 0.160 0.002 0.000 0.163
53 0.157 0.002 0.000 0.159
54 0.161 0.007 0.001 0.168
55 0.155 0.002 0.000 0.157
56 0.175 0.003 0.000 0.177
57 0.139 0.001 0.000 0.140
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.162
61 0.150 0.005 0.000 0.156
62 0.150 0.005 0.000 0.155
63 0.159 0.001 0.000 0.160
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.158 0.001 0.000 0.159
67 0.149 0.001 0.000 0.149
68 0.153 0.001 0.000 0.154
69 0.149 0.003 0.000 0.152
70 0.148 0.003 0.000 0.152
71 0.164 0.004 0.000 0.169
72 0.164 0.004 0.000 0.169
--------------------------------------------------
tot 33.11 55.45 3.00 91.55
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 685.114
User time (sec): 612.979
System time (sec): 72.135
Elapsed time (sec): 685.043
Maximum memory used (kb): 1290744.
Average memory used (kb): N/A
Minor page faults: 353094
Major page faults: 0
Voluntary context switches: 12465