iterations/neb0_image08_iter41_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 06:43:36
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 0.325 0.509 0.505- 31 1.12 32 1.28 8 1.60 7 1.64
2 0.384 0.368 0.478- 36 1.07 34 1.07 35 1.09 7 1.98
3 0.255 0.437 0.413- 37 1.10 39 1.14 38 1.16 8 1.87
4 0.889 0.765 0.308-
5 0.166 0.789 0.654-
6 0.492 0.778 0.284- 59 1.25 60 1.28 58 1.29
7 0.365 0.462 0.465- 1 1.64 17 1.92 2 1.98 9 2.16 8 2.60
8 0.289 0.516 0.428- 1 1.60 20 1.66 19 1.83 3 1.87 7 2.60
9 0.426 0.519 0.489- 42 1.11 7 2.16
10 0.180 0.192 0.709-
11 0.447 0.360 0.714- 26 2.15
12 0.908 0.744 0.639-
13 0.601 0.802 0.218- 44 1.49
14 0.552 0.411 0.279- 64 1.28
15 0.460 0.341 0.209- 28 1.02 65 1.57 66 1.70
16 0.469 0.371 0.437- 29 1.43 69 1.57
17 0.385 0.447 0.344- 7 1.92
18 0.357 0.563 0.582- 32 0.91
19 0.315 0.579 0.357- 8 1.83
20 0.251 0.551 0.495- 41 1.10 8 1.66
21 0.343 0.698 0.665-
22 0.682 0.511 0.258-
23 0.559 0.736 0.123-
24 0.614 0.945 0.199-
25 0.332 0.301 0.489-
26 0.438 0.422 0.829- 49 1.27 48 1.28 11 2.15
27 0.398 0.840 0.558-
28 0.472 0.383 0.239- 15 1.02
29 0.514 0.386 0.417- 16 1.43
30 0.475 0.249 0.095- 72 0.72 71 1.09
31 0.321 0.479 0.568- 1 1.12
32 0.352 0.556 0.523- 18 0.91 1 1.28
33 0.375 0.523 0.322-
34 0.375 0.335 0.532- 2 1.07
35 0.413 0.340 0.455- 2 1.09
36 0.358 0.362 0.431- 2 1.07
37 0.229 0.452 0.366- 3 1.10
38 0.237 0.432 0.481- 3 1.16
39 0.270 0.386 0.397- 3 1.14
40 0.280 0.572 0.300-
41 0.218 0.529 0.510- 20 1.10
42 0.416 0.517 0.418- 9 1.11
43 0.494 0.563 0.611-
44 0.567 0.856 0.215- 13 1.49
45 0.422 0.790 0.926-
46 0.422 0.257 0.711-
47 0.529 0.368 0.696-
48 0.427 0.465 0.770- 26 1.28
49 0.456 0.478 0.817- 26 1.27
50 0.062 0.392 0.037-
51 0.782 0.898 0.613-
52 0.650 0.685 0.304-
53 0.948 0.894 0.412-
54 0.392 0.569 0.214-
55 0.062 0.104 0.823-
56 0.857 0.001 0.958-
57 0.731 0.267 0.836-
58 0.482 0.836 0.251- 6 1.29
59 0.485 0.804 0.358- 6 1.25
60 0.450 0.776 0.272- 6 1.28
61 0.521 0.769 0.053-
62 0.587 0.896 0.331-
63 0.530 0.418 0.127-
64 0.586 0.387 0.320- 14 1.28
65 0.413 0.306 0.221- 15 1.57
66 0.442 0.389 0.122- 15 1.70
67 0.446 0.435 0.586-
68 0.430 0.290 0.392-
69 0.484 0.434 0.491- 16 1.57
70 0.545 0.373 0.516-
71 0.498 0.288 0.078- 30 1.09
72 0.482 0.224 0.127- 30 0.72
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.325006370 0.508553100 0.505273580
0.384216810 0.367707540 0.478016320
0.255382880 0.437208620 0.412689800
0.888580230 0.765224610 0.307598010
0.166016540 0.788856490 0.653791610
0.492379680 0.778406430 0.283852440
0.365457110 0.462245870 0.464630420
0.288571280 0.515654650 0.427906490
0.425774770 0.518513380 0.488825360
0.180313540 0.191561640 0.709105860
0.447233870 0.359561000 0.713688280
0.908180700 0.743866740 0.639357630
0.601121680 0.802193590 0.218371270
0.552017840 0.411298120 0.279363850
0.459743700 0.340788440 0.208640340
0.468631920 0.370586120 0.436903430
0.384848850 0.446789320 0.344469350
0.356839370 0.563417800 0.582265180
0.315343160 0.578519600 0.357386710
0.251307940 0.551015410 0.495059640
0.343106320 0.698394930 0.665328270
0.681860090 0.510999050 0.258165250
0.558681510 0.736479600 0.123080090
0.613556270 0.945258820 0.199011680
0.331850100 0.300661140 0.488737090
0.437519250 0.421726180 0.829164510
0.397776870 0.840226490 0.557762450
0.472095850 0.382742320 0.238704390
0.514075080 0.386311420 0.417130120
0.475151090 0.248527080 0.095088370
0.321424640 0.478821670 0.568059310
0.351982580 0.556390490 0.522921450
0.374814560 0.522816190 0.322285310
0.375060460 0.335401400 0.532222860
0.413366680 0.339922180 0.455358050
0.357732560 0.361683580 0.430598310
0.228979490 0.452488900 0.366183020
0.236994060 0.431592530 0.480635980
0.269823440 0.385521810 0.397104520
0.279839310 0.571947460 0.299672800
0.218380280 0.529065440 0.510106540
0.415752260 0.516811040 0.417631570
0.494097490 0.562862170 0.611384010
0.566832200 0.856239940 0.215384240
0.422325170 0.790051380 0.925664990
0.421535310 0.256842460 0.710634800
0.529360950 0.367991870 0.696383670
0.426816430 0.465211380 0.769982290
0.456492760 0.477690310 0.817014260
0.061956370 0.391758360 0.037208310
0.781641680 0.898164140 0.612853940
0.649839530 0.684721620 0.303741500
0.947811340 0.893522470 0.411772320
0.391813520 0.568761990 0.214243950
0.061847360 0.104485650 0.823433880
0.857142470 0.000576050 0.958471460
0.730869690 0.267085280 0.836108210
0.482052090 0.835718090 0.250824050
0.484574610 0.804463890 0.357790430
0.450233670 0.775847300 0.271624580
0.521207490 0.769348110 0.052607280
0.587209960 0.896287720 0.330913960
0.530185650 0.418334940 0.126725890
0.585934220 0.386519010 0.319682580
0.413210150 0.305898580 0.221390740
0.441816340 0.388964220 0.122303450
0.445531940 0.434956990 0.585784080
0.429864840 0.290397940 0.392102700
0.483500120 0.434035700 0.491339970
0.544975410 0.372806600 0.515805380
0.498451090 0.288484430 0.077556240
0.481756880 0.223515930 0.126926200
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)
0.32500637 0.50855310 0.50527358
0.38421681 0.36770754 0.47801632
0.25538288 0.43720862 0.41268980
0.88858023 0.76522461 0.30759801
0.16601654 0.78885649 0.65379161
0.49237968 0.77840643 0.28385244
0.36545711 0.46224587 0.46463042
0.28857128 0.51565465 0.42790649
0.42577477 0.51851338 0.48882536
0.18031354 0.19156164 0.70910586
0.44723387 0.35956100 0.71368828
0.90818070 0.74386674 0.63935763
0.60112168 0.80219359 0.21837127
0.55201784 0.41129812 0.27936385
0.45974370 0.34078844 0.20864034
0.46863192 0.37058612 0.43690343
0.38484885 0.44678932 0.34446935
0.35683937 0.56341780 0.58226518
0.31534316 0.57851960 0.35738671
0.25130794 0.55101541 0.49505964
0.34310632 0.69839493 0.66532827
0.68186009 0.51099905 0.25816525
0.55868151 0.73647960 0.12308009
0.61355627 0.94525882 0.19901168
0.33185010 0.30066114 0.48873709
0.43751925 0.42172618 0.82916451
0.39777687 0.84022649 0.55776245
0.47209585 0.38274232 0.23870439
0.51407508 0.38631142 0.41713012
0.47515109 0.24852708 0.09508837
0.32142464 0.47882167 0.56805931
0.35198258 0.55639049 0.52292145
0.37481456 0.52281619 0.32228531
0.37506046 0.33540140 0.53222286
0.41336668 0.33992218 0.45535805
0.35773256 0.36168358 0.43059831
0.22897949 0.45248890 0.36618302
0.23699406 0.43159253 0.48063598
0.26982344 0.38552181 0.39710452
0.27983931 0.57194746 0.29967280
0.21838028 0.52906544 0.51010654
0.41575226 0.51681104 0.41763157
0.49409749 0.56286217 0.61138401
0.56683220 0.85623994 0.21538424
0.42232517 0.79005138 0.92566499
0.42153531 0.25684246 0.71063480
0.52936095 0.36799187 0.69638367
0.42681643 0.46521138 0.76998229
0.45649276 0.47769031 0.81701426
0.06195637 0.39175836 0.03720831
0.78164168 0.89816414 0.61285394
0.64983953 0.68472162 0.30374150
0.94781134 0.89352247 0.41177232
0.39181352 0.56876199 0.21424395
0.06184736 0.10448565 0.82343388
0.85714247 0.00057605 0.95847146
0.73086969 0.26708528 0.83610821
0.48205209 0.83571809 0.25082405
0.48457461 0.80446389 0.35779043
0.45023367 0.77584730 0.27162458
0.52120749 0.76934811 0.05260728
0.58720996 0.89628772 0.33091396
0.53018565 0.41833494 0.12672589
0.58593422 0.38651901 0.31968258
0.41321015 0.30589858 0.22139074
0.44181634 0.38896422 0.12230345
0.44553194 0.43495699 0.58578408
0.42986484 0.29039794 0.39210270
0.48350012 0.43403570 0.49133997
0.54497541 0.37280660 0.51580538
0.49845109 0.28848443 0.07755624
0.48175688 0.22351593 0.12692620
position of ions in cartesian coordinates (Angst):
9.75019110 10.17106200 7.57910370
11.52650430 7.35415080 7.17024480
7.66148640 8.74417240 6.19034700
26.65740690 15.30449220 4.61397015
4.98049620 15.77712980 9.80687415
14.77139040 15.56812860 4.25778660
10.96371330 9.24491740 6.96945630
8.65713840 10.31309300 6.41859735
12.77324310 10.37026760 7.33238040
5.40940620 3.83123280 10.63658790
13.41701610 7.19122000 10.70532420
27.24542100 14.87733480 9.59036445
18.03365040 16.04387180 3.27556905
16.56053520 8.22596240 4.19045775
13.79231100 6.81576880 3.12960510
14.05895760 7.41172240 6.55355145
11.54546550 8.93578640 5.16704025
10.70518110 11.26835600 8.73397770
9.46029480 11.57039200 5.36080065
7.53923820 11.02030820 7.42589460
10.29318960 13.96789860 9.97992405
20.45580270 10.21998100 3.87247875
16.76044530 14.72959200 1.84620135
18.40668810 18.90517640 2.98517520
9.95550300 6.01322280 7.33105635
13.12557750 8.43452360 12.43746765
11.93330610 16.80452980 8.36643675
14.16287550 7.65484640 3.58056585
15.42225240 7.72622840 6.25695180
14.25453270 4.97054160 1.42632555
9.64273920 9.57643340 8.52088965
10.55947740 11.12780980 7.84382175
11.24443680 10.45632380 4.83427965
11.25181380 6.70802800 7.98334290
12.40100040 6.79844360 6.83037075
10.73197680 7.23367160 6.45897465
6.86938470 9.04977800 5.49274530
7.10982180 8.63185060 7.20953970
8.09470320 7.71043620 5.95656780
8.39517930 11.43894920 4.49509200
6.55140840 10.58130880 7.65159810
12.47256780 10.33622080 6.26447355
14.82292470 11.25724340 9.17076015
17.00496600 17.12479880 3.23076360
12.66975510 15.80102760 13.88497485
12.64605930 5.13684920 10.65952200
15.88082850 7.35983740 10.44575505
12.80449290 9.30422760 11.54973435
13.69478280 9.55380620 12.25521390
1.85869110 7.83516720 0.55812465
23.44925040 17.96328280 9.19280910
19.49518590 13.69443240 4.55612250
28.43434020 17.87044940 6.17658480
11.75440560 11.37523980 3.21365925
1.85542080 2.08971300 12.35150820
25.71427410 0.01152100 14.37707190
21.92609070 5.34170560 12.54162315
14.46156270 16.71436180 3.76236075
14.53723830 16.08927780 5.36685645
13.50701010 15.51694600 4.07436870
15.63622470 15.38696220 0.78910920
17.61629880 17.92575440 4.96370940
15.90556950 8.36669880 1.90088835
17.57802660 7.73038020 4.79523870
12.39630450 6.11797160 3.32086110
13.25449020 7.77928440 1.83455175
13.36595820 8.69913980 8.78676120
12.89594520 5.80795880 5.88154050
14.50500360 8.68071400 7.37009955
16.34926230 7.45613200 7.73708070
14.95353270 5.76968860 1.16334360
14.45270640 4.47031860 1.90389300
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2384
Maximum index for augmentation-charges 1425 (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 : 312
total energy-change (2. order) : 0.1331150E+04 (-0.4112585E+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 = 11127.24866885
-Hartree energ DENC = -16944.84207732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 392.26254646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06399491
eigenvalues EBANDS = -889.30557520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1331.14952007 eV
energy without entropy = 1331.21351498 energy(sigma->0) = 1331.17085171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1021451E+04 (-0.9778455E+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 = 11127.24866885
-Hartree energ DENC = -16944.84207732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 392.26254646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06573579
eigenvalues EBANDS = -1910.75480522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.69854917 eV
energy without entropy = 309.76428495 energy(sigma->0) = 309.72046110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.4877177E+03 (-0.4518412E+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 = 11127.24866885
-Hartree energ DENC = -16944.84207732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 392.26254646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02247408
eigenvalues EBANDS = -2398.51578414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.01916805 eV
energy without entropy = -177.99669397 energy(sigma->0) = -178.01167669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7916591E+02 (-0.6890335E+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 = 11127.24866885
-Hartree energ DENC = -16944.84207732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 392.26254646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.25973610
eigenvalues EBANDS = -2477.44443122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.18507714 eV
energy without entropy = -256.92534104 energy(sigma->0) = -257.09849844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6152744E+01 (-0.5682151E+01)
number of electron 183.9999908 magnetization
augmentation part 7.4538379 magnetization
Broyden mixing:
rms(total) = 0.56125E+01 rms(broyden)= 0.56095E+01
rms(prec ) = 0.60773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -16944.84207732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 392.26254646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.22490940
eigenvalues EBANDS = -2483.63200146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.33782069 eV
energy without entropy = -263.11291129 energy(sigma->0) = -263.26285089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1162060E+03 (-0.5352343E+02)
number of electron 183.9999897 magnetization
augmentation part 0.0145795 magnetization
Broyden mixing:
rms(total) = 0.79216E+01 rms(broyden)= 0.79162E+01
rms(prec ) = 0.88853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3937
0.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17654.75749084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 418.92456617
PAW double counting = 9072.10435541 -8926.85969378
entropy T*S EENTRO = 0.01853247
eigenvalues EBANDS = -1911.46444235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54379847 eV
energy without entropy = -379.56233095 energy(sigma->0) = -379.54997596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) : 0.1574003E+03 (-0.1097341E+02)
number of electron 183.9999952 magnetization
augmentation part 4.7859556 magnetization
Broyden mixing:
rms(total) = 0.36784E+01 rms(broyden)= 0.36723E+01
rms(prec ) = 0.40704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
0.5802 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17311.80383894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.05089749
PAW double counting = 9586.43502634 -9439.30957292
entropy T*S EENTRO = -0.06175917
eigenvalues EBANDS = -2089.94460541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.14347817 eV
energy without entropy = -222.08171900 energy(sigma->0) = -222.12289178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.2494414E+02 (-0.4108496E+01)
number of electron 183.9999868 magnetization
augmentation part 2.9036420 magnetization
Broyden mixing:
rms(total) = 0.50198E+01 rms(broyden)= 0.50162E+01
rms(prec ) = 0.56054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3824
0.5013 0.5013 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17300.37427329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.29353143
PAW double counting = 10342.91471037 -10195.88119143
entropy T*S EENTRO = -0.04966719
eigenvalues EBANDS = -2077.59282181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.19933748 eV
energy without entropy = -197.14967029 energy(sigma->0) = -197.18278175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1561927E+01 (-0.5612077E+01)
number of electron 183.9999921 magnetization
augmentation part 4.2672736 magnetization
Broyden mixing:
rms(total) = 0.37759E+01 rms(broyden)= 0.37710E+01
rms(prec ) = 0.42238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4378
0.9691 0.4531 0.2229 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17313.88156736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.80608281
PAW double counting = 10603.91989401 -10456.86061056
entropy T*S EENTRO = -0.25530060
eigenvalues EBANDS = -2062.85628300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.63741026 eV
energy without entropy = -195.38210965 energy(sigma->0) = -195.55231006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1591163E+02 (-0.1229608E+02)
number of electron 183.9999860 magnetization
augmentation part 2.3828670 magnetization
Broyden mixing:
rms(total) = 0.50666E+01 rms(broyden)= 0.50626E+01
rms(prec ) = 0.57172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4237
1.1737 0.4411 0.2031 0.2031 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17357.64267002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 413.16704124
PAW double counting = 11480.33317412 -11333.31347692
entropy T*S EENTRO = -0.00395169
eigenvalues EBANDS = -2036.57953380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.54904262 eV
energy without entropy = -211.54509093 energy(sigma->0) = -211.54772539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.1714371E+02 (-0.4299413E+01)
number of electron 183.9999945 magnetization
augmentation part 5.2447389 magnetization
Broyden mixing:
rms(total) = 0.29696E+01 rms(broyden)= 0.29658E+01
rms(prec ) = 0.33553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3983
1.2308 0.3413 0.3413 0.1921 0.1921 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17323.51663094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 412.79579140
PAW double counting = 11990.20710256 -11842.99864138
entropy T*S EENTRO = -0.32083576
eigenvalues EBANDS = -2053.06249056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.40533022 eV
energy without entropy = -194.08449446 energy(sigma->0) = -194.29838497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3306239E+01 (-0.2787427E+01)
number of electron 183.9999948 magnetization
augmentation part 4.3867266 magnetization
Broyden mixing:
rms(total) = 0.27513E+01 rms(broyden)= 0.27491E+01
rms(prec ) = 0.31526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4002
1.3257 0.4345 0.4345 0.1921 0.1921 0.1266 0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17342.95741023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 413.57521314
PAW double counting = 12219.65676035 -12072.63475432
entropy T*S EENTRO = -0.30472210
eigenvalues EBANDS = -2030.92455229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.09909099 eV
energy without entropy = -190.79436889 energy(sigma->0) = -190.99751696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.4708764E+00 (-0.1599036E+01)
number of electron 183.9999956 magnetization
augmentation part 4.8152063 magnetization
Broyden mixing:
rms(total) = 0.27095E+01 rms(broyden)= 0.27077E+01
rms(prec ) = 0.31004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4053
1.4210 0.4968 0.4968 0.2417 0.2417 0.1271 0.1271 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17354.70632679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 413.79427260
PAW double counting = 12520.23132006 -12373.33003894
entropy T*S EENTRO = -0.23342004
eigenvalues EBANDS = -2018.87439594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.62821461 eV
energy without entropy = -190.39479457 energy(sigma->0) = -190.55040793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1632201E+01 (-0.8491725E+00)
number of electron 183.9999909 magnetization
augmentation part 3.4051248 magnetization
Broyden mixing:
rms(total) = 0.34434E+01 rms(broyden)= 0.34405E+01
rms(prec ) = 0.38789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3973
1.5694 0.6512 0.4043 0.2522 0.2522 0.1294 0.1294 0.0937 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17360.03090999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.54378231
PAW double counting = 12810.82295496 -12664.02419511
entropy T*S EENTRO = -0.13721194
eigenvalues EBANDS = -2012.66080800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.99601331 eV
energy without entropy = -188.85880137 energy(sigma->0) = -188.95027599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1156847E+01 (-0.2494936E+01)
number of electron 183.9999828 magnetization
augmentation part 3.7492555 magnetization
Broyden mixing:
rms(total) = 0.39114E+01 rms(broyden)= 0.39086E+01
rms(prec ) = 0.43453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3865
1.6864 0.7249 0.3879 0.3345 0.1836 0.1438 0.1438 0.1128 0.0874 0.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17371.26933541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.86772378
PAW double counting = 13079.60160520 -12932.81902043
entropy T*S EENTRO = -0.06399029
eigenvalues EBANDS = -2002.96021763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.15286034 eV
energy without entropy = -190.08887005 energy(sigma->0) = -190.13153024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.5437053E+01 (-0.8867455E+00)
number of electron 183.9999894 magnetization
augmentation part 3.3087396 magnetization
Broyden mixing:
rms(total) = 0.25736E+01 rms(broyden)= 0.25702E+01
rms(prec ) = 0.30179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3917
1.8407 0.8731 0.3717 0.3717 0.1828 0.1828 0.1250 0.1250 0.0959 0.0702
0.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17379.17295369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.34628749
PAW double counting = 13255.68811583 -13108.92914095
entropy T*S EENTRO = -0.51746072
eigenvalues EBANDS = -1989.62103001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.71580761 eV
energy without entropy = -184.19834688 energy(sigma->0) = -184.54332070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4316249E+01 (-0.2096518E+01)
number of electron 183.9999987 magnetization
augmentation part 4.0083105 magnetization
Broyden mixing:
rms(total) = 0.38673E+01 rms(broyden)= 0.38639E+01
rms(prec ) = 0.44652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3764
1.8676 0.8916 0.3938 0.3938 0.2107 0.2107 0.1361 0.1361 0.0964 0.0870
0.0462 0.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.65592921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.34655801
PAW double counting = 13428.16610270 -13281.35214316
entropy T*S EENTRO = 0.11292283
eigenvalues EBANDS = -2005.13994233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.03205672 eV
energy without entropy = -189.14497955 energy(sigma->0) = -189.06969766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.4792855E+01 (-0.1441968E+00)
number of electron 183.9999905 magnetization
augmentation part 4.0094306 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22676E+01
rms(prec ) = 0.26142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
1.8997 0.8929 0.4245 0.4245 0.2298 0.2298 0.1443 0.1443 0.1077 0.0938
0.0938 0.0454 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.70107197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.39725587
PAW double counting = 13476.11215091 -13329.25625221
entropy T*S EENTRO = -0.45885510
eigenvalues EBANDS = -1999.82280393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.23920198 eV
energy without entropy = -183.78034688 energy(sigma->0) = -184.08625028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6315327E+00 (-0.4778570E+00)
number of electron 183.9999964 magnetization
augmentation part 4.2556705 magnetization
Broyden mixing:
rms(total) = 0.20223E+01 rms(broyden)= 0.20212E+01
rms(prec ) = 0.23443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3617
1.8974 0.9431 0.4655 0.4655 0.2235 0.2235 0.2183 0.1412 0.1412 0.0875
0.0875 0.0786 0.0456 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17370.68427225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.22590926
PAW double counting = 13535.36115467 -13388.45423505
entropy T*S EENTRO = -0.57702058
eigenvalues EBANDS = -1996.96957982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.60766932 eV
energy without entropy = -183.03064874 energy(sigma->0) = -183.41532913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1063750E+00 (-0.3847753E+00)
number of electron 183.9999952 magnetization
augmentation part 4.0444991 magnetization
Broyden mixing:
rms(total) = 0.16966E+01 rms(broyden)= 0.16952E+01
rms(prec ) = 0.19696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3561
1.9208 0.9542 0.4805 0.4805 0.3476 0.2168 0.2168 0.1391 0.1391 0.1040
0.1040 0.0925 0.0521 0.0464 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.39905720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.10001052
PAW double counting = 13561.12471876 -13414.17972972
entropy T*S EENTRO = -0.48516834
eigenvalues EBANDS = -1999.15244281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.50129434 eV
energy without entropy = -183.01612600 energy(sigma->0) = -183.33957156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4667546E+00 (-0.2798063E+00)
number of electron 183.9999954 magnetization
augmentation part 3.8086774 magnetization
Broyden mixing:
rms(total) = 0.15486E+01 rms(broyden)= 0.15481E+01
rms(prec ) = 0.17618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3719
1.8832 1.1158 0.7032 0.4478 0.4478 0.2405 0.2405 0.1718 0.1423 0.1423
0.0947 0.0947 0.0842 0.0469 0.0469 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17371.96285747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.03359504
PAW double counting = 13596.34426481 -13449.37504168
entropy T*S EENTRO = -0.80996065
eigenvalues EBANDS = -1994.75491422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.03453972 eV
energy without entropy = -182.22457907 energy(sigma->0) = -182.76455284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9179470E-01 (-0.2584996E+00)
number of electron 183.9999887 magnetization
augmentation part 3.6037684 magnetization
Broyden mixing:
rms(total) = 0.19078E+01 rms(broyden)= 0.19061E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3800
1.9610 1.2930 0.8568 0.4053 0.4053 0.2855 0.2290 0.2290 0.1445 0.1445
0.0984 0.0984 0.0913 0.0780 0.0469 0.0469 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17370.60346746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.91110247
PAW double counting = 13622.31179712 -13475.30241319
entropy T*S EENTRO = -0.82324647
eigenvalues EBANDS = -1995.92689194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.94274502 eV
energy without entropy = -182.11949856 energy(sigma->0) = -182.66832953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1187311E+00 (-0.3138999E+00)
number of electron 183.9999908 magnetization
augmentation part 3.6913950 magnetization
Broyden mixing:
rms(total) = 0.19360E+01 rms(broyden)= 0.19337E+01
rms(prec ) = 0.22185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3719
1.9779 1.4331 0.8331 0.4023 0.4023 0.3308 0.2297 0.2297 0.1431 0.1431
0.0997 0.0997 0.0961 0.0828 0.0469 0.0469 0.0493 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17370.82531001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.93412745
PAW double counting = 13670.07553693 -13523.03731657
entropy T*S EENTRO = -0.61889613
eigenvalues EBANDS = -1996.07999222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.06147610 eV
energy without entropy = -182.44257997 energy(sigma->0) = -182.85517739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3592276E+00 (-0.3558684E+00)
number of electron 183.9999915 magnetization
augmentation part 4.2182773 magnetization
Broyden mixing:
rms(total) = 0.13899E+01 rms(broyden)= 0.13877E+01
rms(prec ) = 0.15906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
2.2054 1.3547 0.8452 0.4025 0.4025 0.3881 0.2328 0.2328 0.1650 0.1443
0.1443 0.1000 0.1000 0.0901 0.0768 0.0468 0.0468 0.0485 0.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.31115025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.82431701
PAW double counting = 13677.24084136 -13530.17859090
entropy T*S EENTRO = -0.53529888
eigenvalues EBANDS = -1998.23274131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.70224852 eV
energy without entropy = -182.16694964 energy(sigma->0) = -182.52381556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1061526E+00 (-0.1200804E+00)
number of electron 183.9999905 magnetization
augmentation part 3.8073634 magnetization
Broyden mixing:
rms(total) = 0.12255E+01 rms(broyden)= 0.12249E+01
rms(prec ) = 0.13788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3597
2.2125 1.3259 0.8481 0.4130 0.4130 0.3961 0.2339 0.2339 0.1921 0.1462
0.1462 0.1024 0.1024 0.0999 0.0836 0.0670 0.0468 0.0468 0.0468 0.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17369.08046618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.82982088
PAW double counting = 13730.23889152 -13583.16678623
entropy T*S EENTRO = -0.74357455
eigenvalues EBANDS = -1997.16435576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.59609588 eV
energy without entropy = -181.85252132 energy(sigma->0) = -182.34823769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.9804263E-01 (-0.3634603E-01)
number of electron 183.9999907 magnetization
augmentation part 3.8451396 magnetization
Broyden mixing:
rms(total) = 0.96142E+00 rms(broyden)= 0.96108E+00
rms(prec ) = 0.10909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
2.1693 1.3717 0.7954 0.4597 0.4597 0.3791 0.2363 0.2363 0.2375 0.1488
0.1488 0.1534 0.0996 0.0996 0.0885 0.0762 0.0468 0.0468 0.0553 0.0482
0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17369.56615538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.82863920
PAW double counting = 13734.26842619 -13587.19763568
entropy T*S EENTRO = -0.82906470
eigenvalues EBANDS = -1996.49263732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.49805324 eV
energy without entropy = -181.66898855 energy(sigma->0) = -182.22169834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2838514E-01 (-0.6860728E-01)
number of electron 183.9999918 magnetization
augmentation part 3.8890154 magnetization
Broyden mixing:
rms(total) = 0.10946E+01 rms(broyden)= 0.10940E+01
rms(prec ) = 0.12392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3408
2.1647 1.3671 0.7436 0.4741 0.4741 0.3307 0.3307 0.2245 0.2245 0.1944
0.1456 0.1456 0.1002 0.1002 0.0910 0.0910 0.0686 0.0468 0.0468 0.0503
0.0451 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.66126719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.82268622
PAW double counting = 13726.23664783 -13579.16846964
entropy T*S EENTRO = -0.74169359
eigenvalues EBANDS = -1997.50471646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.52643838 eV
energy without entropy = -181.78474480 energy(sigma->0) = -182.27920719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.9801978E-01 (-0.1750845E-01)
number of electron 183.9999913 magnetization
augmentation part 3.7704812 magnetization
Broyden mixing:
rms(total) = 0.59073E+00 rms(broyden)= 0.59036E+00
rms(prec ) = 0.66537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3477
2.1855 1.3207 0.7351 0.6054 0.6054 0.3497 0.3497 0.2728 0.2245 0.2245
0.1453 0.1453 0.1335 0.1151 0.0970 0.0970 0.0869 0.0723 0.0468 0.0468
0.0510 0.0472 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.92484529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.82194068
PAW double counting = 13724.08509200 -13577.01727814
entropy T*S EENTRO = -0.90197596
eigenvalues EBANDS = -1996.98172634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.42841860 eV
energy without entropy = -181.52644264 energy(sigma->0) = -182.12775995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6317921E-01 (-0.2343175E-01)
number of electron 183.9999931 magnetization
augmentation part 3.9519125 magnetization
Broyden mixing:
rms(total) = 0.57779E+00 rms(broyden)= 0.57692E+00
rms(prec ) = 0.67188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3693
2.2850 1.2423 1.2423 0.6655 0.6655 0.3676 0.3406 0.3406 0.2296 0.2296
0.1778 0.1452 0.1452 0.1254 0.0989 0.0989 0.0897 0.0757 0.0678 0.0468
0.0468 0.0506 0.0470 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.50042797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.74484330
PAW double counting = 13729.25586067 -13582.17717803
entropy T*S EENTRO = -0.79414437
eigenvalues EBANDS = -1997.51092587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.49159782 eV
energy without entropy = -181.69745344 energy(sigma->0) = -182.22688302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1159348E+00 (-0.5163225E-01)
number of electron 183.9999941 magnetization
augmentation part 3.9922695 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3726
2.2920 1.4092 1.4092 0.7465 0.4507 0.4507 0.3774 0.3774 0.2278 0.2278
0.1900 0.1462 0.1462 0.1367 0.0989 0.0989 0.0931 0.0821 0.0704 0.0468
0.0468 0.0535 0.0504 0.0469 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17369.59879006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.72853153
PAW double counting = 13746.97835370 -13599.89249840
entropy T*S EENTRO = -0.72339208
eigenvalues EBANDS = -1996.59011175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.60753261 eV
energy without entropy = -181.88414053 energy(sigma->0) = -182.36640192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1392871E+00 (-0.5575829E-01)
number of electron 183.9999929 magnetization
augmentation part 4.1657736 magnetization
Broyden mixing:
rms(total) = 0.66704E+00 rms(broyden)= 0.66585E+00
rms(prec ) = 0.75033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
2.2953 1.4001 1.3124 0.6484 0.5164 0.5164 0.3674 0.3674 0.2278 0.2278
0.1464 0.1464 0.1632 0.1632 0.0999 0.0999 0.0937 0.0739 0.0722 0.0722
0.0468 0.0468 0.0593 0.0503 0.0470 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09560734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.68351645
PAW double counting = 13739.96654593 -13592.86854352
entropy T*S EENTRO = -0.84781768
eigenvalues EBANDS = -1997.79671384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.46824556 eV
energy without entropy = -181.62042787 energy(sigma->0) = -182.18563966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.2368551E-01 (-0.1068432E-01)
number of electron 183.9999928 magnetization
augmentation part 4.1179316 magnetization
Broyden mixing:
rms(total) = 0.46350E+00 rms(broyden)= 0.46336E+00
rms(prec ) = 0.52414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3502
2.2831 1.5244 1.1405 0.5529 0.5529 0.5074 0.3880 0.3880 0.2306 0.2306
0.2071 0.2071 0.1455 0.1455 0.1164 0.1164 0.0983 0.0983 0.0887 0.0823
0.0693 0.0468 0.0468 0.0537 0.0501 0.0470 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.06278149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.67127043
PAW double counting = 13738.48784801 -13591.38997473
entropy T*S EENTRO = -0.82873137
eigenvalues EBANDS = -1997.81256534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.44456005 eV
energy without entropy = -181.61582868 energy(sigma->0) = -182.16831626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1083905E-01 (-0.1006580E-01)
number of electron 183.9999921 magnetization
augmentation part 3.8591716 magnetization
Broyden mixing:
rms(total) = 0.35283E+00 rms(broyden)= 0.35214E+00
rms(prec ) = 0.39988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3482
2.2143 1.4760 0.9852 0.9852 0.5060 0.5060 0.3510 0.3510 0.2841 0.2841
0.2242 0.2242 0.1460 0.1460 0.1384 0.1384 0.0978 0.0978 0.0895 0.0831
0.0720 0.0675 0.0468 0.0468 0.0530 0.0501 0.0470 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.90224227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.67794339
PAW double counting = 13738.20622603 -13591.11067636
entropy T*S EENTRO = -0.94338928
eigenvalues EBANDS = -1996.87363506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.45539910 eV
energy without entropy = -181.51200982 energy(sigma->0) = -182.14093601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5166757E-01 (-0.2506567E-01)
number of electron 183.9999928 magnetization
augmentation part 4.1531749 magnetization
Broyden mixing:
rms(total) = 0.72563E+00 rms(broyden)= 0.72510E+00
rms(prec ) = 0.82719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3619
2.2863 1.4732 1.4732 0.7559 0.5509 0.5509 0.3682 0.3682 0.3478 0.3478
0.2293 0.2293 0.2022 0.1458 0.1458 0.1296 0.1169 0.0974 0.0974 0.0863
0.0751 0.0681 0.0681 0.0468 0.0468 0.0528 0.0501 0.0470 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17367.31685552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.64597088
PAW double counting = 13729.69740453 -13582.59396766
entropy T*S EENTRO = -0.82796063
eigenvalues EBANDS = -1998.60203273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.50706667 eV
energy without entropy = -181.67910604 energy(sigma->0) = -182.23107979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2576953E-01 (-0.2296717E-01)
number of electron 183.9999924 magnetization
augmentation part 3.8961215 magnetization
Broyden mixing:
rms(total) = 0.52783E+00 rms(broyden)= 0.52731E+00
rms(prec ) = 0.61269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3556
2.2646 1.4198 1.4198 0.8516 0.5949 0.5949 0.3894 0.3894 0.3490 0.3490
0.2269 0.2269 0.1985 0.1459 0.1459 0.1327 0.1181 0.0974 0.0974 0.0867
0.0786 0.0786 0.0701 0.0468 0.0468 0.0603 0.0385 0.0470 0.0502 0.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.94587260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.65693949
PAW double counting = 13735.95760990 -13588.85811887
entropy T*S EENTRO = -0.97067152
eigenvalues EBANDS = -1996.81155798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.48129714 eV
energy without entropy = -181.51062562 energy(sigma->0) = -182.15773997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2034502E-01 (-0.9072150E-02)
number of electron 183.9999926 magnetization
augmentation part 3.9029182 magnetization
Broyden mixing:
rms(total) = 0.31760E+00 rms(broyden)= 0.31738E+00
rms(prec ) = 0.37292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3602
2.2556 1.4133 1.4133 0.6808 0.6808 0.6873 0.6873 0.3893 0.3578 0.3578
0.2278 0.2278 0.2017 0.2017 0.1459 0.1459 0.1301 0.1146 0.0975 0.0975
0.0867 0.0468 0.0468 0.0766 0.0728 0.0674 0.0674 0.0385 0.0470 0.0501
0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.47740324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.64563143
PAW double counting = 13732.91191934 -13585.81378865
entropy T*S EENTRO = -0.94605567
eigenvalues EBANDS = -1997.27162977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.46095212 eV
energy without entropy = -181.51489645 energy(sigma->0) = -182.14560023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1625495E-01 (-0.5630531E-02)
number of electron 183.9999926 magnetization
augmentation part 3.8653589 magnetization
Broyden mixing:
rms(total) = 0.32439E+00 rms(broyden)= 0.32401E+00
rms(prec ) = 0.36893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
2.3543 1.5919 1.5919 0.7051 0.7051 0.6326 0.6326 0.3790 0.3790 0.3538
0.2268 0.2268 0.2199 0.2199 0.1697 0.1459 0.1459 0.1244 0.1244 0.0973
0.0973 0.0870 0.0468 0.0468 0.0718 0.0718 0.0714 0.0657 0.0385 0.0470
0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.48634886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.62673326
PAW double counting = 13730.34070129 -13583.23752052
entropy T*S EENTRO = -0.92119435
eigenvalues EBANDS = -1997.28995234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.47720708 eV
energy without entropy = -181.55601272 energy(sigma->0) = -182.17014229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7211127E-02 (-0.6368811E-02)
number of electron 183.9999922 magnetization
augmentation part 3.8479378 magnetization
Broyden mixing:
rms(total) = 0.27366E+00 rms(broyden)= 0.27333E+00
rms(prec ) = 0.30905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3691
2.3660 1.8981 1.2795 0.8016 0.8016 0.6364 0.6364 0.3825 0.3825 0.3222
0.2491 0.2491 0.2284 0.2284 0.1914 0.1458 0.1458 0.1384 0.1384 0.1111
0.0975 0.0975 0.0868 0.0468 0.0468 0.0759 0.0732 0.0669 0.0669 0.0385
0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.63050277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.61382806
PAW double counting = 13731.46081429 -13584.35585693
entropy T*S EENTRO = -0.96146945
eigenvalues EBANDS = -1997.10160586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.48441820 eV
energy without entropy = -181.52294876 energy(sigma->0) = -182.16392839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1441393E-01 (-0.8500342E-02)
number of electron 183.9999925 magnetization
augmentation part 3.8623110 magnetization
Broyden mixing:
rms(total) = 0.41036E+00 rms(broyden)= 0.41011E+00
rms(prec ) = 0.47027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3739
2.3924 1.9542 1.3039 0.8196 0.8196 0.5475 0.5475 0.5013 0.5013 0.3396
0.3396 0.3112 0.2276 0.2276 0.1921 0.1921 0.1459 0.1459 0.1335 0.1125
0.1125 0.0975 0.0975 0.0867 0.0468 0.0468 0.0755 0.0722 0.0671 0.0671
0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.51311384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.60341549
PAW double counting = 13729.16956148 -13582.06226022
entropy T*S EENTRO = -0.92533389
eigenvalues EBANDS = -1997.26147559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.49883213 eV
energy without entropy = -181.57349824 energy(sigma->0) = -182.19038750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4089367E-02 (-0.7364219E-02)
number of electron 183.9999921 magnetization
augmentation part 3.8855754 magnetization
Broyden mixing:
rms(total) = 0.28584E+00 rms(broyden)= 0.28555E+00
rms(prec ) = 0.32782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4083
2.4855 1.7901 1.6702 1.1664 1.1664 0.7160 0.7160 0.4653 0.4653 0.3649
0.3649 0.3800 0.2272 0.2272 0.1965 0.1965 0.1902 0.1459 0.1459 0.1348
0.1161 0.1116 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0727 0.0669
0.0669 0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.34711686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.59183552
PAW double counting = 13726.88462565 -13579.77401562
entropy T*S EENTRO = -0.95916313
eigenvalues EBANDS = -1997.38128277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.49474276 eV
energy without entropy = -181.53557963 energy(sigma->0) = -182.17502172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2100556E-01 (-0.7735924E-02)
number of electron 183.9999921 magnetization
augmentation part 3.8197200 magnetization
Broyden mixing:
rms(total) = 0.42296E+00 rms(broyden)= 0.42278E+00
rms(prec ) = 0.48594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4259
2.4561 2.4561 1.9700 1.1364 0.8565 0.7657 0.7657 0.4714 0.4714 0.4441
0.3728 0.3728 0.2276 0.2276 0.2511 0.2002 0.2002 0.1889 0.1459 0.1459
0.1321 0.1173 0.1094 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726
0.0669 0.0669 0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.51828133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.59819405
PAW double counting = 13726.92087468 -13579.81290413
entropy T*S EENTRO = -0.94794644
eigenvalues EBANDS = -1997.24605960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.51574833 eV
energy without entropy = -181.56780189 energy(sigma->0) = -182.19976618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.1741599E-01 (-0.5903446E-02)
number of electron 183.9999923 magnetization
augmentation part 3.8811555 magnetization
Broyden mixing:
rms(total) = 0.10903E+00 rms(broyden)= 0.10842E+00
rms(prec ) = 0.12116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4409
3.1107 2.5351 1.7144 1.2154 0.7743 0.7743 0.7358 0.7358 0.4366 0.4366
0.3741 0.3741 0.3576 0.2274 0.2274 0.2147 0.2047 0.2047 0.1459 0.1459
0.1632 0.1330 0.1173 0.1098 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758
0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.18271100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.58968394
PAW double counting = 13723.50155622 -13576.39120074
entropy T*S EENTRO = -0.93414778
eigenvalues EBANDS = -1997.57188743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.49833234 eV
energy without entropy = -181.56418456 energy(sigma->0) = -182.18694975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1822234E-01 (-0.7557969E-03)
number of electron 183.9999927 magnetization
augmentation part 3.9466504 magnetization
Broyden mixing:
rms(total) = 0.14328E+00 rms(broyden)= 0.14300E+00
rms(prec ) = 0.16500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
3.5076 2.3933 1.4477 1.4477 0.7799 0.7799 0.7171 0.7171 0.4678 0.4678
0.3805 0.3805 0.3623 0.3623 0.2275 0.2275 0.2310 0.2079 0.2079 0.1459
0.1459 0.1704 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468
0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17367.82714566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.56895790
PAW double counting = 13720.98176586 -13573.86719281
entropy T*S EENTRO = -0.90612390
eigenvalues EBANDS = -1997.95719051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.51655468 eV
energy without entropy = -181.61043078 energy(sigma->0) = -182.21451338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4381654E-02 (-0.4553740E-03)
number of electron 183.9999924 magnetization
augmentation part 3.9193976 magnetization
Broyden mixing:
rms(total) = 0.12784E+00 rms(broyden)= 0.12777E+00
rms(prec ) = 0.14568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4626
3.6112 2.3994 1.5046 1.5046 0.8508 0.8508 0.7579 0.7579 0.5525 0.5525
0.4126 0.4126 0.3863 0.3863 0.3536 0.2275 0.2275 0.2154 0.2055 0.2055
0.1459 0.1459 0.1676 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468
0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17367.93891945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.56337211
PAW double counting = 13720.98028733 -13573.86488436
entropy T*S EENTRO = -0.92508112
eigenvalues EBANDS = -1997.82608530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.52093634 eV
energy without entropy = -181.59585521 energy(sigma->0) = -182.21257596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3533413E-02 (-0.2118616E-03)
number of electron 183.9999924 magnetization
augmentation part 3.9251289 magnetization
Broyden mixing:
rms(total) = 0.72118E-01 rms(broyden)= 0.72093E-01
rms(prec ) = 0.82928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4810
3.7830 2.4490 1.5917 1.5917 1.0183 1.0183 0.7332 0.7332 0.6589 0.5960
0.4397 0.4397 0.3840 0.3840 0.3347 0.3347 0.2275 0.2275 0.2152 0.2064
0.2064 0.1459 0.1459 0.1683 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867
0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17367.92166200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.56057447
PAW double counting = 13721.19836260 -13574.08216160
entropy T*S EENTRO = -0.92299447
eigenvalues EBANDS = -1997.84696320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.52446975 eV
energy without entropy = -181.60147528 energy(sigma->0) = -182.21680493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3857610E-02 (-0.3323859E-04)
number of electron 183.9999924 magnetization
augmentation part 3.9211794 magnetization
Broyden mixing:
rms(total) = 0.74710E-01 rms(broyden)= 0.74703E-01
rms(prec ) = 0.84992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5207
4.5606 2.4593 1.9894 1.5874 1.1167 1.1167 0.7303 0.7303 0.7539 0.7539
0.4627 0.4627 0.3823 0.3823 0.3935 0.3935 0.3248 0.2275 0.2275 0.2156
0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174 0.1097 0.0975 0.0975
0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501
0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17367.96050021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55881989
PAW double counting = 13721.19053805 -13574.07408367
entropy T*S EENTRO = -0.92423480
eigenvalues EBANDS = -1997.80924107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.52832736 eV
energy without entropy = -181.60409256 energy(sigma->0) = -182.22024909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5493745E-02 (-0.9004009E-04)
number of electron 183.9999925 magnetization
augmentation part 3.9332016 magnetization
Broyden mixing:
rms(total) = 0.59229E-01 rms(broyden)= 0.59200E-01
rms(prec ) = 0.67857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
5.1005 2.3779 2.3779 1.5132 1.1085 1.1085 0.8059 0.8059 0.7374 0.7374
0.4584 0.4584 0.4486 0.4486 0.3834 0.3834 0.3190 0.2939 0.2275 0.2275
0.2154 0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174 0.1097 0.0975
0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470
0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17367.94146293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55353799
PAW double counting = 13721.56209262 -13574.44387029
entropy T*S EENTRO = -0.92561545
eigenvalues EBANDS = -1997.82887750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53382110 eV
energy without entropy = -181.60820565 energy(sigma->0) = -182.22528262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1854338E-02 (-0.1775897E-03)
number of electron 183.9999925 magnetization
augmentation part 3.9291273 magnetization
Broyden mixing:
rms(total) = 0.45022E-01 rms(broyden)= 0.44934E-01
rms(prec ) = 0.50146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5678
5.6432 2.8243 2.3252 1.5148 1.5148 0.9080 0.9080 0.8593 0.7398 0.7398
0.5169 0.5169 0.4495 0.4495 0.3834 0.3834 0.3462 0.3462 0.2995 0.2275
0.2275 0.2155 0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174 0.1097
0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385
0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17367.98605442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55395575
PAW double counting = 13722.21444787 -13575.09657453
entropy T*S EENTRO = -0.92108704
eigenvalues EBANDS = -1997.79073752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53567544 eV
energy without entropy = -181.61458840 energy(sigma->0) = -182.22864643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1964885E-02 (-0.6081224E-04)
number of electron 183.9999925 magnetization
augmentation part 3.9222432 magnetization
Broyden mixing:
rms(total) = 0.23919E-01 rms(broyden)= 0.23875E-01
rms(prec ) = 0.27236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
5.9961 2.9268 2.2700 1.4395 1.4395 1.0022 1.0022 0.9488 0.7466 0.7466
0.6212 0.6212 0.4458 0.4458 0.4361 0.3834 0.3834 0.3363 0.3363 0.2829
0.2275 0.2275 0.2155 0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174
0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669
0.0385 0.0470 0.0501 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.04158021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55336124
PAW double counting = 13722.28175079 -13575.16379463
entropy T*S EENTRO = -0.92652243
eigenvalues EBANDS = -1997.73122953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53764033 eV
energy without entropy = -181.61111789 energy(sigma->0) = -182.22879952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5853618E-03 (-0.9129184E-05)
number of electron 183.9999925 magnetization
augmentation part 3.9214314 magnetization
Broyden mixing:
rms(total) = 0.10951E-01 rms(broyden)= 0.10921E-01
rms(prec ) = 0.12194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
6.4968 3.0200 2.3155 1.6353 1.3439 1.3439 0.8175 0.8175 0.6487 0.6487
0.5002 0.5002 0.4144 0.4144 0.3012 0.3012 0.2739 0.2739 0.2022 0.2022
0.1765 0.1765 0.1544 0.1544 0.1350 0.0176 0.0227 0.1135 0.1056 0.0946
0.0946 0.0438 0.0438 0.0427 0.0493 0.0511 0.0550 0.0728 0.0714 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.06815257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55295971
PAW double counting = 13722.24459260 -13575.12660392
entropy T*S EENTRO = -0.92647560
eigenvalues EBANDS = -1997.70492035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53822569 eV
energy without entropy = -181.61175009 energy(sigma->0) = -182.22940049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5711770E-03 (-0.5162976E-05)
number of electron 183.9999925 magnetization
augmentation part 3.9170425 magnetization
Broyden mixing:
rms(total) = 0.11259E-01 rms(broyden)= 0.11242E-01
rms(prec ) = 0.12607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
6.7329 3.0379 2.1536 1.6886 1.4526 1.4526 0.7961 0.7961 0.7072 0.7072
0.4886 0.4886 0.4582 0.4582 0.3406 0.2937 0.2937 0.2805 0.2805 0.2074
0.2074 0.1863 0.1540 0.1540 0.1654 0.1351 0.0176 0.0217 0.1132 0.1044
0.0942 0.0942 0.0431 0.0431 0.0427 0.0493 0.0513 0.0550 0.0681 0.0728
0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.07789144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55340051
PAW double counting = 13722.37967166 -13575.26181557
entropy T*S EENTRO = -0.92812556
eigenvalues EBANDS = -1997.69441092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53879687 eV
energy without entropy = -181.61067131 energy(sigma->0) = -182.22942168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3061581E-03 (-0.1839960E-05)
number of electron 183.9999924 magnetization
augmentation part 3.9176868 magnetization
Broyden mixing:
rms(total) = 0.52510E-02 rms(broyden)= 0.52425E-02
rms(prec ) = 0.58569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
6.9191 3.1722 2.2392 1.7623 1.5171 1.5171 0.7910 0.7910 0.8091 0.8091
0.5796 0.4964 0.4964 0.4515 0.4515 0.3348 0.3182 0.2767 0.2767 0.2631
0.2090 0.2090 0.1593 0.1593 0.1800 0.1583 0.1351 0.0180 0.0226 0.1111
0.1081 0.0934 0.0934 0.0428 0.0428 0.0427 0.0493 0.0515 0.0550 0.0730
0.0710 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.08367433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55335474
PAW double counting = 13722.27168738 -13575.15386534
entropy T*S EENTRO = -0.92691259
eigenvalues EBANDS = -1997.69006733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53910303 eV
energy without entropy = -181.61219043 energy(sigma->0) = -182.23013216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3992519E-03 (-0.2676953E-05)
number of electron 183.9999925 magnetization
augmentation part 3.9180262 magnetization
Broyden mixing:
rms(total) = 0.45066E-02 rms(broyden)= 0.45042E-02
rms(prec ) = 0.50133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
7.1918 3.4157 2.5753 1.7984 1.7984 1.1498 1.1498 0.8240 0.8240 0.7884
0.7884 0.4978 0.4978 0.4577 0.4577 0.4060 0.2942 0.2942 0.3333 0.3043
0.2555 0.2036 0.2036 0.1945 0.1556 0.1556 0.1583 0.1351 0.0176 0.0229
0.1116 0.1077 0.0929 0.0929 0.0425 0.0425 0.0427 0.0494 0.0520 0.0550
0.0733 0.0710 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09870527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55335005
PAW double counting = 13722.27001597 -13575.15216755
entropy T*S EENTRO = -0.92709269
eigenvalues EBANDS = -1997.67527723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53950228 eV
energy without entropy = -181.61240958 energy(sigma->0) = -182.23047138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2381946E-03 (-0.2067960E-05)
number of electron 183.9999925 magnetization
augmentation part 3.9198445 magnetization
Broyden mixing:
rms(total) = 0.49687E-02 rms(broyden)= 0.49613E-02
rms(prec ) = 0.56183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
7.4861 3.7898 2.5113 2.0790 1.4758 1.4222 1.4222 0.7932 0.7932 0.8114
0.8114 0.6065 0.4950 0.4950 0.4413 0.4413 0.4160 0.2941 0.2941 0.3315
0.3067 0.2520 0.2016 0.2016 0.1948 0.1669 0.1669 0.1451 0.1350 0.0175
0.0228 0.1119 0.1008 0.0929 0.0929 0.0428 0.0428 0.0434 0.0493 0.0517
0.0551 0.0737 0.0706 0.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09179425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55302982
PAW double counting = 13722.32616974 -13575.20819803
entropy T*S EENTRO = -0.92644498
eigenvalues EBANDS = -1997.68287722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53974047 eV
energy without entropy = -181.61329549 energy(sigma->0) = -182.23092548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1108273E-03 (-0.9365112E-06)
number of electron 183.9999925 magnetization
augmentation part 3.9194493 magnetization
Broyden mixing:
rms(total) = 0.20926E-02 rms(broyden)= 0.20874E-02
rms(prec ) = 0.23399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
7.5359 3.7772 2.5071 1.9990 1.4406 1.4406 0.8908 0.7303 0.6688 0.6688
0.5641 0.5195 0.5195 0.4514 0.3835 0.3835 0.3186 0.3186 0.2820 0.2820
0.2203 0.1773 0.1773 0.1393 0.1232 0.0132 0.0965 0.0173 0.0351 0.0351
0.0327 0.0767 0.0715 0.0715 0.0605 0.0562 0.0562 0.0520 0.0520 0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09309999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55280317
PAW double counting = 13722.24040598 -13575.12239722
entropy T*S EENTRO = -0.92642774
eigenvalues EBANDS = -1997.68150995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53985130 eV
energy without entropy = -181.61342356 energy(sigma->0) = -182.23104205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6574887E-04 (-0.3086599E-06)
number of electron 183.9999925 magnetization
augmentation part 3.9194349 magnetization
Broyden mixing:
rms(total) = 0.15736E-02 rms(broyden)= 0.15724E-02
rms(prec ) = 0.17833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
7.5928 4.2587 2.3268 2.3268 1.4012 1.4012 1.1350 0.7197 0.7197 0.7302
0.6057 0.5289 0.5289 0.4639 0.4279 0.3729 0.3729 0.3139 0.3139 0.2770
0.2770 0.2205 0.1771 0.1771 0.1397 0.1232 0.0133 0.0954 0.0170 0.0358
0.0358 0.0327 0.0767 0.0717 0.0717 0.0515 0.0515 0.0565 0.0565 0.0550
0.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09419846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55273610
PAW double counting = 13722.22191194 -13575.10392073
entropy T*S EENTRO = -0.92636032
eigenvalues EBANDS = -1997.68046003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53991705 eV
energy without entropy = -181.61355673 energy(sigma->0) = -182.23113028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.4274975E-04 (-0.2360972E-06)
number of electron 183.9999925 magnetization
augmentation part 3.9193021 magnetization
Broyden mixing:
rms(total) = 0.12373E-02 rms(broyden)= 0.12369E-02
rms(prec ) = 0.14132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
7.8961 4.3409 2.7571 2.0247 2.0247 1.3101 1.3101 0.7462 0.7462 0.6947
0.6947 0.5890 0.5301 0.5301 0.4328 0.3726 0.3572 0.3572 0.3348 0.2682
0.2682 0.2796 0.2202 0.1786 0.1786 0.1313 0.1193 0.0131 0.0955 0.0184
0.0344 0.0344 0.0327 0.0767 0.0713 0.0713 0.0659 0.0559 0.0559 0.0503
0.0510 0.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09320346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55268879
PAW double counting = 13722.19831008 -13575.08031405
entropy T*S EENTRO = -0.92638813
eigenvalues EBANDS = -1997.68142748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53995980 eV
energy without entropy = -181.61357167 energy(sigma->0) = -182.23116375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.2843938E-04 (-0.1628983E-06)
number of electron 183.9999925 magnetization
augmentation part 3.9192236 magnetization
Broyden mixing:
rms(total) = 0.58233E-03 rms(broyden)= 0.58139E-03
rms(prec ) = 0.66139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
7.9804 4.9833 2.7488 2.0327 2.0327 1.2902 1.2902 1.0576 0.7921 0.7921
0.6195 0.6195 0.5969 0.5266 0.5266 0.4081 0.3624 0.3624 0.3687 0.3438
0.2730 0.2730 0.2344 0.2085 0.1783 0.1783 0.1301 0.1201 0.0133 0.0173
0.0901 0.0327 0.0348 0.0348 0.0776 0.0720 0.0720 0.0533 0.0533 0.0525
0.0525 0.0516 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09364795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55260968
PAW double counting = 13722.20157852 -13575.08357965
entropy T*S EENTRO = -0.92644278
eigenvalues EBANDS = -1997.68088050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.53998824 eV
energy without entropy = -181.61354546 energy(sigma->0) = -182.23117398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1831183E-04 (-0.1294175E-06)
number of electron 183.9999925 magnetization
augmentation part 3.9189655 magnetization
Broyden mixing:
rms(total) = 0.62138E-03 rms(broyden)= 0.62095E-03
rms(prec ) = 0.73322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
8.1758 5.1052 3.0802 1.9416 1.9416 1.3468 1.3468 1.1746 0.8684 0.8064
0.8064 0.6031 0.6031 0.5314 0.4996 0.4996 0.4080 0.3717 0.3505 0.3505
0.3425 0.2705 0.2705 0.2338 0.1997 0.1768 0.1768 0.1301 0.1178 0.0133
0.0888 0.0180 0.0757 0.0723 0.0723 0.0347 0.0347 0.0314 0.0546 0.0546
0.0497 0.0497 0.0552 0.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09490376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55265038
PAW double counting = 13722.19606019 -13575.07807261
entropy T*S EENTRO = -0.92650630
eigenvalues EBANDS = -1997.67960889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.54000655 eV
energy without entropy = -181.61350024 energy(sigma->0) = -182.23117111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1118283E-04 (-0.7803163E-07)
number of electron 183.9999925 magnetization
augmentation part 3.9189796 magnetization
Broyden mixing:
rms(total) = 0.32953E-03 rms(broyden)= 0.32897E-03
rms(prec ) = 0.37321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
8.1044 5.3793 2.7249 1.6123 1.4961 1.0555 1.0555 0.9729 0.9729 0.6265
0.4386 0.4386 0.4617 0.4617 0.4317 0.3945 0.3627 0.3377 0.3238 0.2505
0.2261 0.1978 0.1846 0.1503 0.1399 0.0954 0.0122 0.0159 0.0159 0.0224
0.0330 0.0838 0.0788 0.0756 0.0619 0.0517 0.0517 0.0522 0.0522 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09589488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55264023
PAW double counting = 13722.19173982 -13575.07375237
entropy T*S EENTRO = -0.92654053
eigenvalues EBANDS = -1997.67858445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.54001773 eV
energy without entropy = -181.61347720 energy(sigma->0) = -182.23117089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.6172409E-05 (-0.4301501E-07)
number of electron 183.9999925 magnetization
augmentation part 3.9189796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11127.24866885
-Hartree energ DENC = -17368.09505063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 414.55264049
PAW double counting = 13722.18665390 -13575.06866651
entropy T*S EENTRO = -0.92656092
eigenvalues EBANDS = -1997.67941469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.54002390 eV
energy without entropy = -181.61346298 energy(sigma->0) = -182.23117026
--------------------------------------------------------------------------------------------------------
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 -60.2674 2 -60.1856 3 -59.3913 4 -62.4523 5 -62.3587
6 -58.5665 7 -94.9722 8 -94.6983 9 -95.1691 10 -96.6490
11 -95.8392 12 -96.7272 13 -95.3835 14 -96.1384 15 -94.9522
16 -95.3754 17 -80.6227 18 -81.0124 19 -81.5088 20 -80.3727
21 -79.7234 22 -79.5276 23 -80.1221 24 -79.8417 25 -74.3867
26 -74.0032 27 -74.6755 28 -74.5026 29 -74.4669 30 -72.5146
31 -43.9610 32 -47.3472 33 -42.2483 34 -44.0456 35 -44.5761
36 -44.3488 37 -43.0163 38 -42.5508 39 -42.2881 40 -43.8591
41 -43.8843 42 -46.5793 43 -41.6028 44 -41.8431 45 -41.2131
46 -41.4610 47 -40.3566 48 -43.2446 49 -43.3005 50 -40.9117
51 -41.0375 52 -41.6366 53 -40.9226 54 -40.6923 55 -40.8355
56 -41.1242 57 -41.1934 58 -40.0602 59 -40.4419 60 -40.3219
61 -42.3980 62 -42.3810 63 -41.4487 64 -44.0366 65 -40.0920
66 -41.5407 67 -41.6698 68 -41.1147 69 -43.7434 70 -43.3467
71 -42.0713 72 -52.2387
E-fermi : -5.4198 XC(G=0): -1.6207 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8506 2.00000
2 -24.4591 2.00000
3 -23.9128 2.00000
4 -22.9805 2.00000
5 -21.5496 2.00000
6 -21.2557 2.00000
7 -21.1960 2.00000
8 -20.5761 2.00000
9 -20.4029 2.00000
10 -20.3355 2.00000
11 -20.2604 2.00000
12 -19.9582 2.00000
13 -19.5627 2.00000
14 -19.3954 2.00000
15 -17.8534 2.00000
16 -16.9175 2.00000
17 -16.8889 2.00000
18 -15.8351 2.00000
19 -15.0021 2.00000
20 -14.2638 2.00000
21 -13.9774 2.00000
22 -13.8868 2.00000
23 -13.8547 2.00000
24 -13.6650 2.00000
25 -12.9554 2.00000
26 -12.4877 2.00000
27 -12.3833 2.00000
28 -12.3465 2.00000
29 -12.3106 2.00000
30 -12.2702 2.00000
31 -12.0921 2.00000
32 -11.9022 2.00000
33 -11.7616 2.00000
34 -11.4536 2.00000
35 -11.0192 2.00000
36 -10.9958 2.00000
37 -10.7401 2.00000
38 -10.5386 2.00000
39 -10.4491 2.00000
40 -10.1771 2.00000
41 -10.0372 2.00000
42 -10.0232 2.00000
43 -9.8140 2.00000
44 -9.7189 2.00000
45 -9.5790 2.00000
46 -9.4358 2.00000
47 -9.3961 2.00000
48 -8.9190 2.00000
49 -8.6294 2.00000
50 -8.3728 2.00000
51 -8.2407 2.00000
52 -8.1861 2.00000
53 -8.0633 2.00000
54 -7.9627 2.00000
55 -7.7832 2.00000
56 -7.5951 2.00000
57 -7.5614 2.00000
58 -7.4236 2.00000
59 -7.4070 2.00000
60 -7.3151 2.00000
61 -7.1878 2.00000
62 -6.9361 2.00000
63 -6.8676 2.00000
64 -6.5717 2.00000
65 -6.5113 2.00000
66 -6.4906 2.00000
67 -6.3830 2.00000
68 -6.2834 2.00000
69 -6.2625 2.00000
70 -6.1878 2.00000
71 -5.9184 2.00239
72 -5.7308 2.05030
73 -5.7205 2.05501
74 -5.6814 2.06902
75 -5.6607 2.07078
76 -5.6586 2.07061
77 -5.6272 2.05712
78 -5.5840 1.99044
79 -5.5791 1.97827
80 -5.5369 1.82648
81 -5.4993 1.61731
82 -5.4963 1.59747
83 -5.4883 1.54376
84 -5.4806 1.48921
85 -5.4729 1.43190
86 -5.4675 1.39078
87 -5.4446 1.20758
88 -5.4362 1.13785
89 -5.4323 1.10553
90 -5.4319 1.10164
91 -5.4253 1.04644
92 -5.4219 1.01750
93 -5.4189 0.99244
94 -5.4137 0.94812
95 -5.4035 0.86268
96 -5.3891 0.74328
97 -5.3793 0.66462
98 -5.3769 0.64602
99 -5.3719 0.60735
100 -5.3680 0.57702
101 -5.3610 0.52553
102 -5.3589 0.50977
103 -5.3455 0.41637
104 -5.3436 0.40389
105 -5.3219 0.27135
106 -5.2990 0.15620
107 -5.2723 0.05550
108 -5.2489 -0.00547
109 -5.2175 -0.05257
110 -5.1849 -0.07009
111 -5.1587 -0.06912
112 -5.0637 -0.03036
113 -4.9909 -0.00975
114 -4.8175 -0.00017
115 -4.6658 -0.00000
116 -4.2229 -0.00000
117 -4.0920 -0.00000
118 -3.9363 -0.00000
119 -3.6332 -0.00000
120 -3.5464 -0.00000
121 -3.2191 -0.00000
122 -3.0806 -0.00000
123 -2.8732 -0.00000
124 -2.8181 -0.00000
125 -2.4657 -0.00000
126 -2.1541 -0.00000
127 -2.0240 -0.00000
128 -1.7577 -0.00000
129 -1.6956 -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
10.358 13.778 -0.002 0.001 0.009 0.007 0.001 -0.028
13.778 18.325 -0.003 0.001 0.012 0.009 0.001 -0.036
-0.002 -0.003 -4.453 -0.004 -0.005 8.703 0.008 0.011
0.001 0.001 -0.004 -4.455 -0.006 0.008 8.707 0.010
0.009 0.012 -0.005 -0.006 -4.450 0.011 0.010 8.695
0.007 0.009 8.703 0.008 0.011 -19.153 -0.017 -0.025
0.001 0.001 0.008 8.707 0.010 -0.017 -19.157 -0.019
-0.028 -0.036 0.011 0.010 8.695 -0.025 -0.019 -19.132
total augmentation occupancy for first ion, spin component: 1
8.211 -3.625 -0.425 -0.322 0.044 -0.058 -0.037 0.026
-3.625 1.697 0.293 0.115 -0.145 0.028 0.015 -0.022
-0.425 0.293 1.464 -0.183 -0.258 0.116 -0.016 -0.013
-0.322 0.115 -0.183 1.667 -0.005 -0.017 0.146 0.005
0.044 -0.145 -0.258 -0.005 1.796 -0.013 0.004 0.133
-0.058 0.028 0.116 -0.017 -0.013 0.011 -0.001 -0.000
-0.037 0.015 -0.016 0.146 0.004 -0.001 0.014 0.001
0.026 -0.022 -0.013 0.005 0.133 -0.000 0.001 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 -2506.25069 5810.21545 7823.27269 -383.96487 717.03441 -684.15580
Hartree -544.83761 7983.36173 9929.49654 -482.98930 576.96005 -688.51612
E(xc) -675.07769 -675.46237 -674.68719 0.09780 -0.87962 -0.52762
Local 1067.82286-15747.96851-19711.29240 906.72683 -1291.26182 1400.75426
n-local 92.62761 91.24942 75.33418 20.71796 21.30280 18.42808
augment -12.14386 -7.99795 -11.74051 -1.37336 0.93033 -1.65026
Kinetic 2581.92157 2583.67404 2569.37931 -34.06612 14.82422 -16.67675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.8249264 49.8345519 12.5253695 25.1489320 38.9103678 27.6557890
in kB 2.9951684 8.8715321 2.2297626 4.4770054 6.9268121 4.9232754
external PRESSURE = 4.6988210 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.305E+02 -.871E+01 0.303E+02 0.314E+02 0.872E+01 -.292E+02 0.291E+00 -.124E+00 0.477E+00 -.126E-04 -.156E-04 0.181E-04
-.602E+02 0.154E+02 -.688E+01 0.686E+02 -.198E+02 0.116E+02 -.358E+01 0.158E+01 -.228E+01 -.686E-04 -.111E-04 -.237E-04
0.365E+02 0.387E+02 0.154E+02 -.382E+02 -.399E+02 -.149E+02 0.233E+01 0.107E+01 -.163E+00 0.134E-04 -.415E-04 -.241E-04
0.145E+02 -.123E+02 0.462E+02 -.148E+02 0.129E+02 -.476E+02 0.517E+00 -.107E+01 0.101E+01 0.608E-05 -.398E-05 -.148E-04
-.245E+02 0.338E+00 -.310E+02 0.243E+02 -.925E+00 0.318E+02 -.393E-01 -.116E+00 -.100E-01 -.223E-04 0.448E-04 0.591E-04
-.343E+01 0.590E+02 0.755E+01 0.455E+01 -.588E+02 -.781E+01 0.543E+00 0.864E+00 0.447E+00 0.635E-04 -.740E-04 -.473E-04
-.366E+02 -.240E+02 -.331E+02 0.366E+02 0.263E+02 0.343E+02 -.110E+01 -.154E+01 -.107E+01 0.178E-04 0.258E-04 -.113E-04
-.539E+02 0.145E+02 -.330E+02 0.528E+02 -.142E+02 0.316E+02 -.504E+00 0.102E+00 -.584E+00 0.416E-05 -.178E-04 -.132E-04
-.551E+02 -.235E+02 0.365E+02 0.575E+02 0.253E+02 -.377E+02 -.330E+01 -.423E+01 0.162E+01 -.102E-04 -.145E-04 0.307E-04
-.305E+02 0.874E+02 -.428E+02 0.466E+02 -.128E+03 0.810E+02 -.444E+01 0.130E+02 -.120E+02 -.569E-05 -.189E-04 0.334E-04
-----------------------------------------------------------------------------------------------
0.964E+02 0.133E+03 0.981E+02 0.107E-12 0.000E+00 0.156E-12 -.964E+02 -.133E+03 -.981E+02 0.173E-02 0.124E-01 0.395E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.75019 10.17106 7.57910 1.441874 -3.087202 7.244852
11.52650 7.35415 7.17024 -1.989731 1.869115 1.301451
7.66149 8.74417 6.19035 -0.282407 -1.865090 0.436733
26.65741 15.30449 4.61397 0.311510 0.416248 0.424876
4.98050 15.77713 9.80687 0.018375 -0.002763 -0.000223
14.77139 15.56813 4.25779 -6.440593 6.111435 1.271547
10.96371 9.24492 6.96946 5.714030 -7.037963 -4.568148
8.65714 10.31309 6.41860 -5.657090 3.606866 -3.665203
12.77324 10.37027 7.33238 7.122764 0.583871 18.253345
5.40941 3.83123 10.63659 -0.330057 -0.177156 0.171383
13.41702 7.19122 10.70532 1.415310 1.283987 0.534053
27.24542 14.87733 9.59036 -0.117783 0.204068 -0.276149
18.03365 16.04387 3.27557 -1.061657 -1.457894 -1.383534
16.56054 8.22596 4.19046 -7.941660 2.839696 -3.612406
13.79231 6.81577 3.12961 -48.030350 -100.470491 -56.279699
14.05896 7.41172 6.55355 -12.731600 -4.441578 1.253909
11.54547 8.93579 5.16704 -2.235789 3.683258 2.516409
10.70518 11.26836 8.73398 1.398186 1.339633 5.584723
9.46029 11.57039 5.36080 -5.749865 -3.110628 -2.322640
7.53924 11.02031 7.42589 -5.119337 -0.166859 0.693990
10.29319 13.96790 9.97992 0.249470 0.036458 -0.283238
20.45580 10.21998 3.87248 -0.195440 0.095333 0.072641
16.76045 14.72959 1.84620 -1.325608 2.811491 -1.058370
18.40669 18.90518 2.98518 -0.766758 -2.127466 1.598029
9.95550 6.01322 7.33106 1.332840 0.939780 -0.230081
13.12558 8.43452 12.43747 0.429467 3.934643 -5.007152
11.93331 16.80453 8.36644 -0.155279 -0.312741 0.142072
14.16288 7.65485 3.58057 48.044138 99.278342 56.890079
15.42225 7.72623 6.25695 16.252528 3.042540 -2.247439
14.25453 4.97054 1.42633 -10.367799 31.008027 -25.856148
9.64274 9.57643 8.52089 -1.068023 0.229288 -0.472675
10.55948 11.12781 7.84382 0.924043 3.043621 -5.421151
11.24444 10.45632 4.83428 0.764232 -2.215657 -1.004947
11.25181 6.70803 7.98334 -0.902070 -0.943787 2.471555
12.40100 6.79844 6.83037 -0.460716 -0.311534 -0.632227
10.73198 7.23367 6.45897 -1.597213 -1.134067 -2.022656
6.86938 9.04978 5.49275 -0.092927 -0.394373 -0.365186
7.10982 8.63185 7.20954 1.087328 0.146097 -1.411895
8.09470 7.71044 5.95657 -0.414229 1.335029 -0.092726
8.39518 11.43895 4.49509 4.200861 0.906164 2.815463
6.55141 10.58131 7.65160 3.793067 1.828448 -1.241327
12.47257 10.33622 6.26447 -2.849897 1.299702 -16.201817
14.82292 11.25724 9.17076 -0.959994 -0.290965 -0.933622
17.00497 17.12480 3.23076 -0.618420 0.951640 0.198507
12.66976 15.80103 13.88497 0.034159 -0.008510 0.015735
12.64606 5.13685 10.65952 0.855118 2.412831 0.268721
15.88083 7.35984 10.44576 -1.704866 -0.361017 -0.159792
12.80449 9.30423 11.54973 -0.984832 -2.643070 1.584095
13.69478 9.55381 12.25521 0.268818 -3.452376 1.223685
1.85869 7.83517 0.55812 0.006980 0.002396 -0.002029
23.44925 17.96328 9.19281 0.109335 -0.091081 0.013193
19.49519 13.69443 4.55612 -0.357107 0.521526 -0.388882
28.43434 17.87045 6.17658 -0.323948 -0.523968 -0.159660
11.75441 11.37524 3.21366 -0.307652 -0.490377 1.036095
1.85542 2.08971 12.35151 0.346291 0.166516 -0.169093
25.71427 0.01152 14.37707 0.002161 -0.004250 -0.003057
21.92609 5.34171 12.54162 -0.000358 0.000687 -0.001372
14.46156 16.71436 3.76236 2.196592 -2.209336 0.155068
14.53724 16.08928 5.36686 1.896476 -1.922029 -1.444199
13.50701 15.51695 4.07437 2.800985 -1.898124 -0.159270
15.63622 15.38696 0.78911 3.021107 -1.447497 2.921617
17.61630 17.92575 4.96371 0.635146 0.494676 -1.743060
15.90557 8.36670 1.90089 1.242791 -0.119974 1.558266
17.57803 7.73038 4.79524 4.853340 -2.856116 2.406178
12.39630 6.11797 3.32086 0.621434 -0.104314 0.410943
13.25449 7.77928 1.83455 0.274361 -0.546584 -0.442497
13.36596 8.69914 8.78676 -0.233642 -0.702942 0.736469
12.89595 5.80796 5.88154 1.668948 1.052676 0.183756
14.50500 8.68071 7.37010 -1.143683 0.707721 0.172800
16.34926 7.45613 7.73708 -1.536234 0.353226 -1.993295
14.95353 5.76969 1.16334 -0.915333 -2.405090 0.470506
14.45271 4.47032 1.90389 11.635877 -27.202165 26.224124
-----------------------------------------------------------------------------------
total drift: 0.032336 -0.011304 0.024149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -182.5400239042 eV
energy without entropy= -181.6134629827 energy(sigma->0) = -182.23117026
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.732 1.551 0.023 2.306
2 0.717 1.451 0.023 2.191
3 0.670 1.450 0.016 2.137
4 0.895 0.768 0.000 1.663
5 0.891 0.783 0.000 1.674
6 0.686 1.176 0.011 1.873
7 0.739 0.988 0.223 1.950
8 0.695 1.018 0.355 2.067
9 0.831 0.931 0.114 1.876
10 0.946 0.482 0.000 1.429
11 0.813 0.534 0.029 1.376
12 0.949 0.475 0.000 1.425
13 0.882 0.534 0.038 1.453
14 0.821 0.664 0.067 1.552
15 0.949 1.575 0.733 3.257
16 0.809 0.943 0.294 2.047
17 1.304 2.654 0.004 3.962
18 1.319 2.751 0.014 4.084
19 1.299 2.679 0.005 3.984
20 1.254 2.878 0.008 4.140
21 1.329 2.504 0.000 3.833
22 1.324 2.525 0.000 3.849
23 1.314 2.557 0.001 3.872
24 1.326 2.517 0.000 3.842
25 1.129 1.636 0.003 2.768
26 1.078 1.787 0.009 2.874
27 1.142 1.562 0.000 2.704
28 1.166 2.524 0.032 3.723
29 1.071 2.025 0.011 3.108
30 1.048 2.213 0.025 3.286
31 0.149 0.002 0.000 0.152
32 0.183 0.011 0.001 0.195
33 0.085 0.001 0.000 0.086
34 0.156 0.003 0.000 0.160
35 0.159 0.004 0.000 0.163
36 0.156 0.003 0.000 0.160
37 0.161 0.002 0.000 0.163
38 0.150 0.002 0.000 0.152
39 0.151 0.002 0.000 0.153
40 0.096 0.001 0.000 0.097
41 0.124 0.003 0.000 0.127
42 0.206 0.002 0.000 0.208
43 0.096 0.000 0.000 0.096
44 0.135 0.001 0.000 0.136
45 0.097 0.000 0.000 0.097
46 0.103 0.000 0.000 0.103
47 0.103 0.000 0.000 0.104
48 0.121 0.002 0.000 0.123
49 0.119 0.002 0.000 0.121
50 0.101 0.000 0.000 0.101
51 0.099 0.000 0.000 0.099
52 0.092 0.000 0.000 0.092
53 0.098 0.000 0.000 0.098
54 0.099 0.000 0.000 0.099
55 0.100 0.000 0.000 0.100
56 0.099 0.000 0.000 0.099
57 0.098 0.000 0.000 0.098
58 0.134 0.001 0.000 0.135
59 0.135 0.001 0.000 0.136
60 0.132 0.001 0.000 0.133
61 0.083 0.000 0.000 0.083
62 0.088 0.000 0.000 0.088
63 0.098 0.000 0.000 0.098
64 0.175 0.001 0.000 0.176
65 0.141 0.001 0.000 0.141
66 0.118 0.000 0.000 0.118
67 0.102 0.000 0.000 0.102
68 0.113 0.000 0.000 0.114
69 0.115 0.001 0.000 0.117
70 0.086 0.000 0.000 0.086
71 0.144 0.003 0.000 0.147
72 0.300 0.015 0.001 0.316
--------------------------------------------------
tot 35.43 48.20 2.04 85.67
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 972.842
User time (sec): 839.700
System time (sec): 133.142
Elapsed time (sec): 973.829
Maximum memory used (kb): 1343032.
Average memory used (kb): N/A
Minor page faults: 567821
Major page faults: 0
Voluntary context switches: 20614