iterations/neb0_image09_iter71_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 13:21:27
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 0.214 0.526 0.310- 31 1.27 7 2.05 8 2.10
2 0.250 0.404 0.248- 36 0.99 34 1.04 35 1.07 7 1.86
3 0.118 0.460 0.202- 37 1.12 38 1.13 39 1.14 8 1.97
4 0.501 0.692 0.519-
5 0.369 0.629 0.190-
6 0.593 0.795 0.521- 60 1.05 58 1.10 13 1.27 59 1.28
7 0.274 0.488 0.270- 17 1.74 2 1.86 1 2.05
8 0.159 0.535 0.224- 19 1.75 20 1.81 3 1.97 1 2.10
9 0.416 0.594 0.351-
10 0.556 0.535 0.567- 12 2.60
11 0.377 0.450 0.489- 26 2.02
12 0.525 0.570 0.412- 22 1.52 25 1.95 10 2.60
13 0.582 0.751 0.465- 60 0.66 6 1.27 45 1.61
14 0.623 0.399 0.455- 28 1.63 15 2.30 16 2.39
15 0.588 0.311 0.385- 28 1.26 65 1.31 30 1.54 66 1.59 14 2.30
16 0.570 0.379 0.571- 68 1.48 29 1.67 28 1.93 14 2.39
17 0.271 0.544 0.182- 33 1.01 7 1.74
18 0.383 0.467 0.232-
19 0.176 0.553 0.115- 40 0.93 8 1.75
20 0.117 0.600 0.234- 41 0.93 8 1.81
21 0.687 0.529 0.124-
22 0.508 0.502 0.443- 12 1.52
23 0.643 0.672 0.354-
24 0.689 0.609 0.543-
25 0.471 0.589 0.480- 12 1.95
26 0.328 0.490 0.564- 11 2.02
27 0.676 0.582 0.998-
28 0.588 0.336 0.461- 15 1.26 14 1.63 16 1.93
29 0.596 0.395 0.667- 70 1.04 16 1.67
30 0.626 0.261 0.365- 72 0.98 71 1.00 15 1.54
31 0.184 0.501 0.361- 1 1.27
32 0.200 0.588 0.334-
33 0.242 0.544 0.146- 17 1.01
34 0.247 0.379 0.309- 2 1.04
35 0.280 0.385 0.222- 2 1.07
36 0.226 0.387 0.210- 2 0.99
37 0.091 0.461 0.150- 3 1.12
38 0.104 0.435 0.264- 3 1.13
39 0.144 0.424 0.177- 3 1.14
40 0.162 0.584 0.077- 19 0.93
41 0.089 0.602 0.261- 20 0.93
42 0.487 0.666 0.305-
43 0.334 0.639 0.416-
44 0.470 0.198 0.621-
45 0.546 0.794 0.409- 13 1.61
46 0.340 0.415 0.320-
47 0.428 0.378 0.512-
48 0.281 0.470 0.489-
49 0.371 0.502 0.601-
50 0.736 0.435 0.455-
51 0.940 0.297 0.115-
52 0.485 0.572 0.595-
53 0.522 0.399 0.319-
54 0.692 0.649 0.256-
55 0.264 0.354 0.338-
56 0.318 0.619 0.682-
57 0.465 0.923 0.235-
58 0.612 0.834 0.487- 6 1.10
59 0.612 0.781 0.596- 6 1.28
60 0.574 0.752 0.505- 13 0.66 6 1.05
61 0.670 0.741 0.379-
62 0.693 0.742 0.517-
63 0.665 0.443 0.362-
64 0.680 0.441 0.524-
65 0.550 0.301 0.425- 15 1.31
66 0.580 0.363 0.307- 15 1.59
67 0.527 0.411 0.497-
68 0.562 0.308 0.590- 16 1.48
69 0.621 0.450 0.676-
70 0.615 0.353 0.654- 29 1.04
71 0.649 0.270 0.318- 30 1.00
72 0.634 0.229 0.414- 30 0.98
-----------------------------------------------------------------------------
| |
| 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)
0.213705550 0.525638180 0.309575430
0.249852590 0.403805950 0.248496070
0.117932780 0.459857790 0.202265750
0.501467660 0.691585500 0.519308360
0.369012230 0.629223050 0.190378930
0.592980210 0.794541470 0.521376770
0.274099530 0.487939960 0.269703990
0.158828470 0.535070940 0.224046840
0.416464910 0.594108220 0.350678990
0.555886920 0.535076840 0.567416940
0.376809020 0.449557380 0.488588680
0.524926510 0.570195770 0.412170820
0.581765580 0.750560190 0.464570190
0.623197530 0.398523010 0.455229780
0.588364990 0.310765420 0.384602000
0.569890950 0.379238190 0.570513070
0.270643760 0.544319320 0.181511030
0.382920920 0.467344760 0.232460090
0.175742210 0.553197080 0.115331450
0.117418110 0.600422160 0.233533730
0.687150040 0.529049570 0.124089700
0.508171460 0.502086160 0.442949390
0.642686270 0.672012920 0.353626640
0.689494180 0.608792920 0.542855910
0.470899520 0.589024170 0.479983070
0.328053260 0.490244450 0.564113130
0.676269850 0.582359060 0.997957600
0.588264000 0.336297240 0.461279400
0.595861860 0.395140900 0.666959050
0.626098540 0.260533790 0.365023550
0.184268530 0.501377640 0.361467320
0.199957030 0.588267530 0.334089960
0.242160230 0.543854590 0.145508100
0.246588930 0.378717480 0.309114310
0.280369910 0.384937110 0.221502250
0.225581370 0.387069410 0.209841160
0.091060950 0.461252130 0.150104200
0.103505080 0.435424780 0.263630880
0.144383350 0.424090410 0.176646380
0.162083170 0.583602620 0.077090120
0.089495570 0.601964450 0.260661460
0.486554810 0.666446390 0.304591190
0.333879340 0.639172360 0.416354030
0.470417650 0.197859550 0.621060340
0.545992440 0.794447040 0.409427970
0.339905860 0.414609720 0.320201360
0.428412950 0.377964620 0.511753670
0.280715480 0.470246110 0.489418560
0.370972180 0.502023690 0.600730820
0.736120980 0.434508480 0.455486080
0.939789320 0.297057230 0.115233010
0.485141650 0.572403620 0.594874540
0.521992510 0.398714170 0.319222640
0.692438590 0.649387540 0.255898360
0.264097760 0.353964490 0.337856590
0.318342290 0.618733950 0.682328660
0.464566280 0.922669900 0.234772060
0.611548220 0.834327590 0.487190630
0.611917860 0.780783510 0.595623900
0.574028870 0.752178650 0.505443600
0.669700600 0.740745430 0.379334650
0.692598790 0.742046890 0.516857990
0.665336890 0.443330290 0.361659800
0.680452720 0.440508670 0.524287470
0.550187610 0.300985860 0.425115690
0.580409950 0.363424710 0.306784540
0.527342670 0.411150060 0.497269890
0.562336530 0.307581840 0.589602230
0.621078090 0.450453590 0.675923240
0.614722560 0.352726150 0.653650450
0.648823810 0.270357530 0.318049400
0.633538860 0.229421730 0.413553150
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)
0.21370555 0.52563818 0.30957543
0.24985259 0.40380595 0.24849607
0.11793278 0.45985779 0.20226575
0.50146766 0.69158550 0.51930836
0.36901223 0.62922305 0.19037893
0.59298021 0.79454147 0.52137677
0.27409953 0.48793996 0.26970399
0.15882847 0.53507094 0.22404684
0.41646491 0.59410822 0.35067899
0.55588692 0.53507684 0.56741694
0.37680902 0.44955738 0.48858868
0.52492651 0.57019577 0.41217082
0.58176558 0.75056019 0.46457019
0.62319753 0.39852301 0.45522978
0.58836499 0.31076542 0.38460200
0.56989095 0.37923819 0.57051307
0.27064376 0.54431932 0.18151103
0.38292092 0.46734476 0.23246009
0.17574221 0.55319708 0.11533145
0.11741811 0.60042216 0.23353373
0.68715004 0.52904957 0.12408970
0.50817146 0.50208616 0.44294939
0.64268627 0.67201292 0.35362664
0.68949418 0.60879292 0.54285591
0.47089952 0.58902417 0.47998307
0.32805326 0.49024445 0.56411313
0.67626985 0.58235906 0.99795760
0.58826400 0.33629724 0.46127940
0.59586186 0.39514090 0.66695905
0.62609854 0.26053379 0.36502355
0.18426853 0.50137764 0.36146732
0.19995703 0.58826753 0.33408996
0.24216023 0.54385459 0.14550810
0.24658893 0.37871748 0.30911431
0.28036991 0.38493711 0.22150225
0.22558137 0.38706941 0.20984116
0.09106095 0.46125213 0.15010420
0.10350508 0.43542478 0.26363088
0.14438335 0.42409041 0.17664638
0.16208317 0.58360262 0.07709012
0.08949557 0.60196445 0.26066146
0.48655481 0.66644639 0.30459119
0.33387934 0.63917236 0.41635403
0.47041765 0.19785955 0.62106034
0.54599244 0.79444704 0.40942797
0.33990586 0.41460972 0.32020136
0.42841295 0.37796462 0.51175367
0.28071548 0.47024611 0.48941856
0.37097218 0.50202369 0.60073082
0.73612098 0.43450848 0.45548608
0.93978932 0.29705723 0.11523301
0.48514165 0.57240362 0.59487454
0.52199251 0.39871417 0.31922264
0.69243859 0.64938754 0.25589836
0.26409776 0.35396449 0.33785659
0.31834229 0.61873395 0.68232866
0.46456628 0.92266990 0.23477206
0.61154822 0.83432759 0.48719063
0.61191786 0.78078351 0.59562390
0.57402887 0.75217865 0.50544360
0.66970060 0.74074543 0.37933465
0.69259879 0.74204689 0.51685799
0.66533689 0.44333029 0.36165980
0.68045272 0.44050867 0.52428747
0.55018761 0.30098586 0.42511569
0.58040995 0.36342471 0.30678454
0.52734267 0.41115006 0.49726989
0.56233653 0.30758184 0.58960223
0.62107809 0.45045359 0.67592324
0.61472256 0.35272615 0.65365045
0.64882381 0.27035753 0.31804940
0.63353886 0.22942173 0.41355315
position of ions in cartesian coordinates (Angst):
6.41116650 10.51276360 4.64363145
7.49557770 8.07611900 3.72744105
3.53798340 9.19715580 3.03398625
15.04402980 13.83171000 7.78962540
11.07036690 12.58446100 2.85568395
17.78940630 15.89082940 7.82065155
8.22298590 9.75879920 4.04555985
4.76485410 10.70141880 3.36070260
12.49394730 11.88216440 5.26018485
16.67660760 10.70153680 8.51125410
11.30427060 8.99114760 7.32883020
15.74779530 11.40391540 6.18256230
17.45296740 15.01120380 6.96855285
18.69592590 7.97046020 6.82844670
17.65094970 6.21530840 5.76903000
17.09672850 7.58476380 8.55769605
8.11931280 10.88638640 2.72266545
11.48762760 9.34689520 3.48690135
5.27226630 11.06394160 1.72997175
3.52254330 12.00844320 3.50300595
20.61450120 10.58099140 1.86134550
15.24514380 10.04172320 6.64424085
19.28058810 13.44025840 5.30439960
20.68482540 12.17585840 8.14283865
14.12698560 11.78048340 7.19974605
9.84159780 9.80488900 8.46169695
20.28809550 11.64718120 14.96936400
17.64792000 6.72594480 6.91919100
17.87585580 7.90281800 10.00438575
18.78295620 5.21067580 5.47535325
5.52805590 10.02755280 5.42200980
5.99871090 11.76535060 5.01134940
7.26480690 10.87709180 2.18262150
7.39766790 7.57434960 4.63671465
8.41109730 7.69874220 3.32253375
6.76744110 7.74138820 3.14761740
2.73182850 9.22504260 2.25156300
3.10515240 8.70849560 3.95446320
4.33150050 8.48180820 2.64969570
4.86249510 11.67205240 1.15635180
2.68486710 12.03928900 3.90992190
14.59664430 13.32892780 4.56886785
10.01638020 12.78344720 6.24531045
14.11252950 3.95719100 9.31590510
16.37977320 15.88894080 6.14141955
10.19717580 8.29219440 4.80302040
12.85238850 7.55929240 7.67630505
8.42146440 9.40492220 7.34127840
11.12916540 10.04047380 9.01096230
22.08362940 8.69016960 6.83229120
28.19367960 5.94114460 1.72849515
14.55424950 11.44807240 8.92311810
15.65977530 7.97428340 4.78833960
20.77315770 12.98775080 3.83847540
7.92293280 7.07928980 5.06784885
9.55026870 12.37467900 10.23492990
13.93698840 18.45339800 3.52158090
18.34644660 16.68655180 7.30785945
18.35753580 15.61567020 8.93435850
17.22086610 15.04357300 7.58165400
20.09101800 14.81490860 5.69001975
20.77796370 14.84093780 7.75286985
19.96010670 8.86660580 5.42489700
20.41358160 8.81017340 7.86431205
16.50562830 6.01971720 6.37673535
17.41229850 7.26849420 4.60176810
15.82028010 8.22300120 7.45904835
16.87009590 6.15163680 8.84403345
18.63234270 9.00907180 10.13884860
18.44167680 7.05452300 9.80475675
19.46471430 5.40715060 4.77074100
19.00616580 4.58843460 6.20329725
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2380
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.1412482E+04 (-0.4168044E+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 = 10524.72135849
-Hartree energ DENC = -16258.70859864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.05108255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04201710
eigenvalues EBANDS = -898.38955571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1412.48222177 eV
energy without entropy = 1412.52423887 energy(sigma->0) = 1412.49622747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1111601E+04 (-0.1062628E+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 = 10524.72135849
-Hartree energ DENC = -16258.70859864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.05108255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05419896
eigenvalues EBANDS = -2009.97822080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.88137481 eV
energy without entropy = 300.93557378 energy(sigma->0) = 300.89944113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4945865E+03 (-0.4715992E+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 = 10524.72135849
-Hartree energ DENC = -16258.70859864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.05108255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.07080067
eigenvalues EBANDS = -2504.68975597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.70516072 eV
energy without entropy = -193.77596139 energy(sigma->0) = -193.72876094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7220976E+02 (-0.6570353E+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 = 10524.72135849
-Hartree energ DENC = -16258.70859864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.05108255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02317999
eigenvalues EBANDS = -2576.85189906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.91492449 eV
energy without entropy = -265.93810448 energy(sigma->0) = -265.92265115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3868893E+01 (-0.3743106E+01)
number of electron 183.9999940 magnetization
augmentation part 7.1795347 magnetization
Broyden mixing:
rms(total) = 0.53873E+01 rms(broyden)= 0.53837E+01
rms(prec ) = 0.56856E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16258.70859864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.05108255
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03114112
eigenvalues EBANDS = -2580.72875369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -269.78381798 eV
energy without entropy = -269.81495910 energy(sigma->0) = -269.79419836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5528873E+02 (-0.3792710E+02)
number of electron 183.9999954 magnetization
augmentation part 1.3458601 magnetization
Broyden mixing:
rms(total) = 0.70902E+01 rms(broyden)= 0.70859E+01
rms(prec ) = 0.78410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4081
0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16747.77112381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.51385513
PAW double counting = 9495.42648129 -9350.09178012
entropy T*S EENTRO = -0.01051010
eigenvalues EBANDS = -2166.10253756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.07255109 eV
energy without entropy = -325.06204099 energy(sigma->0) = -325.06904772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.8902203E+02 (-0.1364609E+02)
number of electron 183.9999996 magnetization
augmentation part 5.1139186 magnetization
Broyden mixing:
rms(total) = 0.35011E+01 rms(broyden)= 0.34944E+01
rms(prec ) = 0.39349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
0.7364 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16617.23843863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 417.10186361
PAW double counting = 10322.97888236 -10176.19233083
entropy T*S EENTRO = 0.05173465
eigenvalues EBANDS = -2202.71529316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.05051790 eV
energy without entropy = -236.10225255 energy(sigma->0) = -236.06776279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1006264E+02 (-0.5108153E+01)
number of electron 183.9999964 magnetization
augmentation part 4.3984564 magnetization
Broyden mixing:
rms(total) = 0.36915E+01 rms(broyden)= 0.36861E+01
rms(prec ) = 0.41532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4581
0.8050 0.3613 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16590.50399937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.22598211
PAW double counting = 11552.13887307 -11405.49446210
entropy T*S EENTRO = 0.09269871
eigenvalues EBANDS = -2221.41003593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.98787942 eV
energy without entropy = -226.08057814 energy(sigma->0) = -226.01877899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7702689E+00 (-0.1146876E+02)
number of electron 183.9999964 magnetization
augmentation part 3.6164381 magnetization
Broyden mixing:
rms(total) = 0.41124E+01 rms(broyden)= 0.41075E+01
rms(prec ) = 0.45026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
0.9064 0.6084 0.2356 0.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16633.45565052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.35291857
PAW double counting = 12090.70834354 -11944.28310365
entropy T*S EENTRO = 0.05018022
eigenvalues EBANDS = -2180.09390056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.75814832 eV
energy without entropy = -226.80832854 energy(sigma->0) = -226.77487506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8394865E+01 (-0.3562186E+01)
number of electron 183.9999929 magnetization
augmentation part 4.2111862 magnetization
Broyden mixing:
rms(total) = 0.28093E+01 rms(broyden)= 0.28044E+01
rms(prec ) = 0.30458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4257
0.9733 0.6018 0.2508 0.1704 0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16645.14141433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.10677858
PAW double counting = 12732.16750150 -12585.70151695
entropy T*S EENTRO = -0.08803432
eigenvalues EBANDS = -2160.66966204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.36328348 eV
energy without entropy = -218.27524916 energy(sigma->0) = -218.33393871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3548847E+01 (-0.3822153E+01)
number of electron 184.0000007 magnetization
augmentation part 4.7727524 magnetization
Broyden mixing:
rms(total) = 0.19992E+01 rms(broyden)= 0.19901E+01
rms(prec ) = 0.22089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4212
1.0968 0.4735 0.4735 0.1835 0.1835 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16651.33747626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.21865412
PAW double counting = 12986.33072796 -12839.86912390
entropy T*S EENTRO = 0.06384654
eigenvalues EBANDS = -2151.18412923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.81443668 eV
energy without entropy = -214.87828322 energy(sigma->0) = -214.83571886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1160106E+01 (-0.1500702E+01)
number of electron 183.9999975 magnetization
augmentation part 4.1767208 magnetization
Broyden mixing:
rms(total) = 0.17451E+01 rms(broyden)= 0.17415E+01
rms(prec ) = 0.19092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4193
1.1653 0.5340 0.5340 0.2268 0.2268 0.1383 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16666.70048769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.89592711
PAW double counting = 13374.27219977 -13227.91973141
entropy T*S EENTRO = 0.07089448
eigenvalues EBANDS = -2135.23619664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.65433030 eV
energy without entropy = -213.72522478 energy(sigma->0) = -213.67796179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1339996E+01 (-0.2859186E+00)
number of electron 183.9999985 magnetization
augmentation part 3.8107842 magnetization
Broyden mixing:
rms(total) = 0.25124E+01 rms(broyden)= 0.25074E+01
rms(prec ) = 0.27541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4068
1.1956 0.7768 0.3121 0.3121 0.2208 0.2208 0.1212 0.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16678.85795383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.28124140
PAW double counting = 13732.93945083 -13586.63615500
entropy T*S EENTRO = -0.00201709
eigenvalues EBANDS = -2122.00196424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.31433384 eV
energy without entropy = -212.31231676 energy(sigma->0) = -212.31366148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1303240E+01 (-0.2028796E+01)
number of electron 183.9999977 magnetization
augmentation part 4.4238715 magnetization
Broyden mixing:
rms(total) = 0.19964E+01 rms(broyden)= 0.19925E+01
rms(prec ) = 0.22388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4422
1.3669 1.0057 0.4186 0.4186 0.2237 0.2237 0.1375 0.1089 0.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16674.45006075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.15419236
PAW double counting = 13861.56423669 -13715.15598595
entropy T*S EENTRO = -0.01396656
eigenvalues EBANDS = -2127.67905405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.61757416 eV
energy without entropy = -213.60360760 energy(sigma->0) = -213.61291864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1127960E+00 (-0.1101725E+01)
number of electron 183.9999969 magnetization
augmentation part 4.4351325 magnetization
Broyden mixing:
rms(total) = 0.16277E+01 rms(broyden)= 0.16257E+01
rms(prec ) = 0.18180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4500
1.6197 0.9844 0.4691 0.4691 0.2189 0.2189 0.2063 0.1230 0.1076 0.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16678.36850439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.51154023
PAW double counting = 14210.39695561 -14063.94101374
entropy T*S EENTRO = -0.21186231
eigenvalues EBANDS = -2123.85495765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.50477816 eV
energy without entropy = -213.29291584 energy(sigma->0) = -213.43415738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1320316E+01 (-0.8401041E+00)
number of electron 183.9999976 magnetization
augmentation part 4.2635240 magnetization
Broyden mixing:
rms(total) = 0.14669E+01 rms(broyden)= 0.14652E+01
rms(prec ) = 0.16296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4565
1.8686 1.0355 0.4658 0.4658 0.3014 0.2166 0.2166 0.1316 0.1316 0.1085
0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16691.51580554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.76365308
PAW double counting = 14497.18348655 -14350.72634495
entropy T*S EENTRO = 0.09115915
eigenvalues EBANDS = -2109.94367495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.18446257 eV
energy without entropy = -212.27562172 energy(sigma->0) = -212.21484895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5046117E-01 (-0.4815175E+00)
number of electron 183.9999972 magnetization
augmentation part 4.3715666 magnetization
Broyden mixing:
rms(total) = 0.22034E+01 rms(broyden)= 0.21996E+01
rms(prec ) = 0.24673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
2.0875 0.9785 0.6785 0.3871 0.3871 0.2264 0.2264 0.1544 0.1544 0.1031
0.0822 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16695.29733490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.05405365
PAW double counting = 14702.28194843 -14555.82073054
entropy T*S EENTRO = -0.01167854
eigenvalues EBANDS = -2106.40424592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.23492374 eV
energy without entropy = -212.22324519 energy(sigma->0) = -212.23103089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9505353E+00 (-0.3168481E+00)
number of electron 183.9999969 magnetization
augmentation part 4.1065160 magnetization
Broyden mixing:
rms(total) = 0.14549E+01 rms(broyden)= 0.14486E+01
rms(prec ) = 0.16004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4553
2.1590 0.9137 0.9137 0.3940 0.3940 0.2276 0.2276 0.1972 0.1426 0.1013
0.1013 0.0845 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16701.51474061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.34760141
PAW double counting = 14868.34647991 -14721.91069403
entropy T*S EENTRO = -0.09335698
eigenvalues EBANDS = -2099.42274225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.28438846 eV
energy without entropy = -211.19103148 energy(sigma->0) = -211.25326947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3834305E+00 (-0.5044258E+00)
number of electron 183.9999978 magnetization
augmentation part 3.8570631 magnetization
Broyden mixing:
rms(total) = 0.11384E+01 rms(broyden)= 0.11366E+01
rms(prec ) = 0.12608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
2.1784 1.0251 0.8342 0.5204 0.3031 0.3031 0.2251 0.2251 0.1321 0.1321
0.0998 0.0850 0.0717 0.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16706.80909428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40763926
PAW double counting = 14923.53084561 -14777.08121362
entropy T*S EENTRO = -0.20296436
eigenvalues EBANDS = -2093.70923464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.90095794 eV
energy without entropy = -210.69799358 energy(sigma->0) = -210.83330315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3427880E+00 (-0.2219965E+00)
number of electron 183.9999980 magnetization
augmentation part 4.3035855 magnetization
Broyden mixing:
rms(total) = 0.51416E+00 rms(broyden)= 0.51173E+00
rms(prec ) = 0.56363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4304
2.1853 1.1142 0.6603 0.6603 0.3035 0.3035 0.2275 0.2275 0.1555 0.1555
0.1426 0.1021 0.0817 0.0713 0.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16703.61145125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.29395888
PAW double counting = 14929.39409803 -14782.89071204
entropy T*S EENTRO = -0.30996906
eigenvalues EBANDS = -2096.39715853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.55816989 eV
energy without entropy = -210.24820083 energy(sigma->0) = -210.45484687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6708533E-01 (-0.5006726E-01)
number of electron 183.9999982 magnetization
augmentation part 4.3699075 magnetization
Broyden mixing:
rms(total) = 0.66810E+00 rms(broyden)= 0.66769E+00
rms(prec ) = 0.73930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4214
2.2029 1.1336 0.6490 0.6490 0.3624 0.3624 0.2596 0.2030 0.2030 0.1514
0.1514 0.0987 0.0987 0.0848 0.0665 0.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16704.18296140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.27913774
PAW double counting = 14929.26903743 -14782.75510543
entropy T*S EENTRO = -0.23427178
eigenvalues EBANDS = -2095.96415586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.62525522 eV
energy without entropy = -210.39098344 energy(sigma->0) = -210.54716463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.4610148E-01 (-0.3285116E-01)
number of electron 183.9999979 magnetization
augmentation part 4.2876052 magnetization
Broyden mixing:
rms(total) = 0.62029E+00 rms(broyden)= 0.62012E+00
rms(prec ) = 0.68592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4209
2.2153 1.1615 0.6290 0.6290 0.4808 0.4808 0.2845 0.2161 0.2161 0.1798
0.1457 0.1126 0.0984 0.0925 0.0769 0.0719 0.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16705.66740303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.32465074
PAW double counting = 14939.16671683 -14792.65777447
entropy T*S EENTRO = -0.26100150
eigenvalues EBANDS = -2094.44740640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.57915374 eV
energy without entropy = -210.31815224 energy(sigma->0) = -210.49215324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2622665E-01 (-0.9814406E-01)
number of electron 183.9999976 magnetization
augmentation part 4.2546424 magnetization
Broyden mixing:
rms(total) = 0.64455E+00 rms(broyden)= 0.64428E+00
rms(prec ) = 0.71830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4344
2.2168 1.2075 0.9135 0.6391 0.6391 0.3794 0.3794 0.2197 0.2197 0.2340
0.1421 0.1421 0.1040 0.1040 0.0825 0.0668 0.0668 0.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16707.17986872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.35204526
PAW double counting = 14945.88785882 -14799.38142431
entropy T*S EENTRO = -0.28206183
eigenvalues EBANDS = -2092.96499370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60538039 eV
energy without entropy = -210.32331856 energy(sigma->0) = -210.51135978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2310643E-01 (-0.2759808E-01)
number of electron 183.9999975 magnetization
augmentation part 4.0538081 magnetization
Broyden mixing:
rms(total) = 0.47531E+00 rms(broyden)= 0.47417E+00
rms(prec ) = 0.54313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4467
2.1681 1.5739 0.8541 0.6857 0.5884 0.5884 0.3353 0.3353 0.2171 0.2171
0.1551 0.1551 0.1268 0.1039 0.1039 0.0825 0.0673 0.0673 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16710.40187320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40607972
PAW double counting = 14951.71616666 -14805.22093271
entropy T*S EENTRO = -0.33366504
eigenvalues EBANDS = -2089.71111347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.58227396 eV
energy without entropy = -210.24860891 energy(sigma->0) = -210.47105227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4965100E-01 (-0.9780890E-01)
number of electron 183.9999975 magnetization
augmentation part 4.4192217 magnetization
Broyden mixing:
rms(total) = 0.65668E+00 rms(broyden)= 0.65568E+00
rms(prec ) = 0.73363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4422
2.1911 1.6727 1.0287 0.6860 0.6860 0.4167 0.4167 0.3072 0.2158 0.2158
0.1593 0.1593 0.1297 0.1046 0.1046 0.0828 0.0736 0.0663 0.0663 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16709.40475878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.34109144
PAW double counting = 14936.52815110 -14789.99840449
entropy T*S EENTRO = -0.31491122
eigenvalues EBANDS = -2090.74615708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.63192495 eV
energy without entropy = -210.31701374 energy(sigma->0) = -210.52695455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.6279764E-01 (-0.4531973E-01)
number of electron 183.9999979 magnetization
augmentation part 4.2347888 magnetization
Broyden mixing:
rms(total) = 0.29215E+00 rms(broyden)= 0.29024E+00
rms(prec ) = 0.32144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4323
2.3028 1.3379 0.9901 0.7651 0.7651 0.4808 0.3860 0.3860 0.2477 0.2151
0.2151 0.1730 0.1399 0.1317 0.1029 0.1029 0.0831 0.0667 0.0667 0.0622
0.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16711.49429131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.36590017
PAW double counting = 14942.43011829 -14795.90847351
entropy T*S EENTRO = -0.40881640
eigenvalues EBANDS = -2088.51662865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.56912731 eV
energy without entropy = -210.16031092 energy(sigma->0) = -210.43285518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1306359E-02 (-0.6104919E-02)
number of electron 183.9999975 magnetization
augmentation part 4.1845901 magnetization
Broyden mixing:
rms(total) = 0.17595E+00 rms(broyden)= 0.17562E+00
rms(prec ) = 0.19486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
2.3126 1.3318 1.3318 0.8099 0.8099 0.4691 0.4691 0.3260 0.3260 0.2176
0.2176 0.1931 0.1505 0.1505 0.1240 0.1034 0.1034 0.0829 0.0667 0.0667
0.0625 0.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16712.87903852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40300357
PAW double counting = 14952.97245625 -14806.45842328
entropy T*S EENTRO = -0.41703351
eigenvalues EBANDS = -2087.15184955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.56782095 eV
energy without entropy = -210.15078745 energy(sigma->0) = -210.42880979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2657968E-01 (-0.7512946E-02)
number of electron 183.9999976 magnetization
augmentation part 4.0761794 magnetization
Broyden mixing:
rms(total) = 0.40421E+00 rms(broyden)= 0.40387E+00
rms(prec ) = 0.45111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4453
2.2808 1.3591 1.3591 0.8476 0.8476 0.5231 0.5231 0.3515 0.3515 0.2141
0.2141 0.2342 0.1717 0.1482 0.1482 0.1258 0.1029 0.1029 0.0829 0.0668
0.0668 0.0623 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16714.97604309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.42261499
PAW double counting = 14956.11079932 -14809.59969383
entropy T*S EENTRO = -0.40933212
eigenvalues EBANDS = -2085.10580999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.59440063 eV
energy without entropy = -210.18506851 energy(sigma->0) = -210.45795659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.2328544E-01 (-0.9432489E-02)
number of electron 183.9999978 magnetization
augmentation part 4.1996443 magnetization
Broyden mixing:
rms(total) = 0.67805E-01 rms(broyden)= 0.65316E-01
rms(prec ) = 0.75675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
2.2664 1.6280 1.2428 0.9318 0.7380 0.7380 0.5044 0.5044 0.3463 0.3463
0.2143 0.2143 0.2341 0.1655 0.1489 0.1368 0.1268 0.1030 0.1030 0.0829
0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16715.48115946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.42539616
PAW double counting = 14949.99946132 -14803.48097709
entropy T*S EENTRO = -0.38003391
eigenvalues EBANDS = -2084.61686630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.57111520 eV
energy without entropy = -210.19108129 energy(sigma->0) = -210.44443723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1844691E-01 (-0.1568070E-02)
number of electron 183.9999978 magnetization
augmentation part 4.2017109 magnetization
Broyden mixing:
rms(total) = 0.13307E+00 rms(broyden)= 0.13286E+00
rms(prec ) = 0.14828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4762
2.1772 2.1772 1.0714 1.0714 0.7963 0.7963 0.5398 0.5398 0.3499 0.3499
0.2675 0.2146 0.2146 0.2162 0.1585 0.1585 0.1374 0.1270 0.1030 0.1030
0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16717.12362167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.43757883
PAW double counting = 14944.17341463 -14797.64435734
entropy T*S EENTRO = -0.40531951
eigenvalues EBANDS = -2082.99032113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.58956211 eV
energy without entropy = -210.18424260 energy(sigma->0) = -210.45445561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3216870E-02 (-0.2043357E-02)
number of electron 183.9999976 magnetization
augmentation part 4.1951415 magnetization
Broyden mixing:
rms(total) = 0.75616E-01 rms(broyden)= 0.75166E-01
rms(prec ) = 0.85290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4927
2.3325 2.3325 1.2139 1.2139 0.7925 0.7925 0.5226 0.5226 0.4303 0.3388
0.3388 0.2442 0.2141 0.2141 0.1942 0.1547 0.1547 0.1328 0.1285 0.1030
0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16718.71417694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.45767913
PAW double counting = 14938.85853253 -14792.32546101
entropy T*S EENTRO = -0.38772094
eigenvalues EBANDS = -2081.44469583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.59277898 eV
energy without entropy = -210.20505804 energy(sigma->0) = -210.46353867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7110642E-02 (-0.5545946E-03)
number of electron 183.9999976 magnetization
augmentation part 4.2200928 magnetization
Broyden mixing:
rms(total) = 0.86269E-01 rms(broyden)= 0.86139E-01
rms(prec ) = 0.96938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
2.4655 2.4655 1.1278 1.1278 0.8672 0.7582 0.7582 0.5150 0.5150 0.4080
0.3344 0.3344 0.2142 0.2142 0.2433 0.1866 0.1549 0.1549 0.1339 0.1281
0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16719.97411812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.46572830
PAW double counting = 14937.12515381 -14790.58722244
entropy T*S EENTRO = -0.38603506
eigenvalues EBANDS = -2080.20646019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.59988962 eV
energy without entropy = -210.21385456 energy(sigma->0) = -210.47121127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7092880E-02 (-0.7303141E-03)
number of electron 183.9999976 magnetization
augmentation part 4.1846005 magnetization
Broyden mixing:
rms(total) = 0.58061E-01 rms(broyden)= 0.57742E-01
rms(prec ) = 0.64338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
2.5391 2.5391 1.3586 1.3586 0.8727 0.7617 0.7617 0.6887 0.5235 0.5235
0.3401 0.3401 0.3271 0.2142 0.2142 0.2408 0.1876 0.1549 0.1549 0.1338
0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16721.61983518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.48123026
PAW double counting = 14935.18563190 -14788.64623035
entropy T*S EENTRO = -0.39984953
eigenvalues EBANDS = -2078.57099368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60698250 eV
energy without entropy = -210.20713297 energy(sigma->0) = -210.47369933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8527139E-02 (-0.4097904E-03)
number of electron 183.9999976 magnetization
augmentation part 4.1954002 magnetization
Broyden mixing:
rms(total) = 0.40645E-01 rms(broyden)= 0.40474E-01
rms(prec ) = 0.45810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5838
3.4138 2.4381 1.5471 1.5471 1.0683 0.8750 0.7711 0.7711 0.5188 0.5188
0.4939 0.3393 0.3393 0.3153 0.2142 0.2142 0.2423 0.1873 0.1549 0.1549
0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16722.97216551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49170739
PAW double counting = 14932.20483227 -14785.66209326
entropy T*S EENTRO = -0.38988827
eigenvalues EBANDS = -2077.25096634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.61550964 eV
energy without entropy = -210.22562137 energy(sigma->0) = -210.48554688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1012224E-01 (-0.2910699E-03)
number of electron 183.9999977 magnetization
augmentation part 4.2059432 magnetization
Broyden mixing:
rms(total) = 0.23603E-01 rms(broyden)= 0.23506E-01
rms(prec ) = 0.26384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
4.2199 2.3852 2.0151 1.1499 1.1499 1.0609 0.7597 0.7597 0.5274 0.5274
0.4674 0.4578 0.3378 0.3378 0.3115 0.2142 0.2142 0.2427 0.1875 0.1549
0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16724.75577185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50312259
PAW double counting = 14930.23115516 -14783.68585413
entropy T*S EENTRO = -0.39603937
eigenvalues EBANDS = -2075.48530837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.62563188 eV
energy without entropy = -210.22959251 energy(sigma->0) = -210.49361875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4457134E-02 (-0.7308501E-04)
number of electron 183.9999976 magnetization
augmentation part 4.1995121 magnetization
Broyden mixing:
rms(total) = 0.17258E-01 rms(broyden)= 0.17237E-01
rms(prec ) = 0.19125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
4.6446 2.3051 2.1370 1.2188 1.2188 1.1001 0.7535 0.7535 0.7261 0.5231
0.5231 0.4670 0.3876 0.3384 0.3384 0.3037 0.2142 0.2142 0.2430 0.1874
0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624
0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16725.59701011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50963341
PAW double counting = 14930.12387307 -14783.57810035
entropy T*S EENTRO = -0.39284569
eigenvalues EBANDS = -2074.65870344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.63008901 eV
energy without entropy = -210.23724332 energy(sigma->0) = -210.49914045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3269101E-02 (-0.5531785E-04)
number of electron 183.9999976 magnetization
augmentation part 4.1902687 magnetization
Broyden mixing:
rms(total) = 0.30153E-01 rms(broyden)= 0.30112E-01
rms(prec ) = 0.33804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
5.0787 2.3094 2.3094 1.4110 1.3135 1.3135 0.7829 0.7829 0.6829 0.6829
0.5255 0.5255 0.4853 0.3384 0.3384 0.3515 0.2997 0.2142 0.2142 0.2429
0.1874 0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668
0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.10148003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.51406942
PAW double counting = 14931.11185778 -14784.56644774
entropy T*S EENTRO = -0.39602957
eigenvalues EBANDS = -2074.15839206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.63335811 eV
energy without entropy = -210.23732854 energy(sigma->0) = -210.50134825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4050348E-02 (-0.1737221E-03)
number of electron 183.9999977 magnetization
augmentation part 4.2155655 magnetization
Broyden mixing:
rms(total) = 0.45506E-01 rms(broyden)= 0.45385E-01
rms(prec ) = 0.50834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
5.2477 2.2950 2.1640 1.6911 1.3365 1.3365 0.7840 0.7840 0.7950 0.7950
0.5350 0.5350 0.4617 0.4617 0.3369 0.3369 0.3397 0.2972 0.2142 0.2142
0.2428 0.1874 0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668
0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.42018328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.51052817
PAW double counting = 14931.99862212 -14785.45217529
entropy T*S EENTRO = -0.39117366
eigenvalues EBANDS = -2073.84609061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.63740846 eV
energy without entropy = -210.24623480 energy(sigma->0) = -210.50701724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1200360E-02 (-0.6301749E-04)
number of electron 183.9999977 magnetization
augmentation part 4.2059223 magnetization
Broyden mixing:
rms(total) = 0.30046E-01 rms(broyden)= 0.30023E-01
rms(prec ) = 0.33285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
6.0096 2.4938 2.4938 2.1317 1.2512 1.2512 0.8832 0.8832 0.7718 0.7718
0.5396 0.5396 0.5030 0.4556 0.4556 0.3371 0.3371 0.3356 0.2998 0.2142
0.2142 0.2428 0.1874 0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829
0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.65333361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.51248612
PAW double counting = 14932.78497739 -14786.23927728
entropy T*S EENTRO = -0.38966555
eigenvalues EBANDS = -2073.61685997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.63860882 eV
energy without entropy = -210.24894327 energy(sigma->0) = -210.50872030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1584215E-02 (-0.5592720E-04)
number of electron 183.9999977 magnetization
augmentation part 4.1989140 magnetization
Broyden mixing:
rms(total) = 0.11519E-01 rms(broyden)= 0.11336E-01
rms(prec ) = 0.12515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
6.4774 2.9670 2.2095 2.2095 1.3247 1.3247 0.9700 0.9700 0.7828 0.7828
0.5501 0.5501 0.5530 0.5007 0.5007 0.3791 0.3371 0.3371 0.3204 0.3051
0.2142 0.2142 0.2428 0.1874 0.1549 0.1549 0.1338 0.1281 0.1030 0.1030
0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.83297071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.51213001
PAW double counting = 14933.20734342 -14786.66188386
entropy T*S EENTRO = -0.39542091
eigenvalues EBANDS = -2073.43245507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64019303 eV
energy without entropy = -210.24477212 energy(sigma->0) = -210.50838606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1070522E-02 (-0.9850035E-05)
number of electron 183.9999977 magnetization
augmentation part 4.1996451 magnetization
Broyden mixing:
rms(total) = 0.57871E-02 rms(broyden)= 0.57795E-02
rms(prec ) = 0.64186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
6.8611 3.2345 2.2681 2.2681 1.3869 1.3869 1.0615 1.0615 0.7802 0.7802
0.7885 0.5377 0.5377 0.5364 0.4557 0.4557 0.3952 0.3372 0.3372 0.3265
0.3024 0.2142 0.2142 0.2428 0.1874 0.1549 0.1549 0.1338 0.1281 0.1030
0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.88479901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.51053709
PAW double counting = 14933.12508890 -14786.57953773
entropy T*S EENTRO = -0.39419558
eigenvalues EBANDS = -2073.38142131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64126356 eV
energy without entropy = -210.24706797 energy(sigma->0) = -210.50986503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7671360E-03 (-0.5862434E-05)
number of electron 183.9999977 magnetization
augmentation part 4.1972810 magnetization
Broyden mixing:
rms(total) = 0.75310E-02 rms(broyden)= 0.75164E-02
rms(prec ) = 0.82575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
7.3503 3.5551 2.3968 1.8801 1.8801 1.3239 1.3239 1.0168 1.0168 0.7799
0.7799 0.5432 0.5432 0.5864 0.4811 0.4677 0.4677 0.3914 0.3370 0.3370
0.3253 0.3030 0.2142 0.2142 0.2428 0.1874 0.1549 0.1549 0.1338 0.1281
0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.91556088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50900857
PAW double counting = 14933.05450522 -14786.50876865
entropy T*S EENTRO = -0.39481154
eigenvalues EBANDS = -2073.34946749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64203069 eV
energy without entropy = -210.24721916 energy(sigma->0) = -210.51042685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5894273E-03 (-0.4646819E-05)
number of electron 183.9999976 magnetization
augmentation part 4.1966227 magnetization
Broyden mixing:
rms(total) = 0.70760E-02 rms(broyden)= 0.70597E-02
rms(prec ) = 0.79939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
7.5087 3.8570 2.2860 1.9518 1.9518 1.3625 1.3625 1.0812 1.0812 0.7778
0.7778 0.8071 0.5405 0.5405 0.5140 0.5140 0.4676 0.4676 0.3371 0.3371
0.3648 0.3214 0.3037 0.2142 0.2142 0.2428 0.1874 0.1549 0.1549 0.1338
0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.94532038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50829796
PAW double counting = 14933.24696723 -14786.70137545
entropy T*S EENTRO = -0.39356539
eigenvalues EBANDS = -2073.32068817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64262012 eV
energy without entropy = -210.24905473 energy(sigma->0) = -210.51143166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2863291E-03 (-0.2194749E-05)
number of electron 183.9999977 magnetization
augmentation part 4.1994021 magnetization
Broyden mixing:
rms(total) = 0.30411E-02 rms(broyden)= 0.30209E-02
rms(prec ) = 0.33667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
7.8364 4.1399 2.2778 2.2381 2.2381 1.3606 1.3606 0.9736 0.9736 0.9390
0.7789 0.7789 0.7768 0.6077 0.5400 0.5400 0.4685 0.4685 0.4434 0.3729
0.3371 0.3371 0.3227 0.3034 0.2142 0.2142 0.2428 0.1874 0.1549 0.1549
0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.91334382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50695485
PAW double counting = 14932.97811143 -14786.43236413
entropy T*S EENTRO = -0.39349706
eigenvalues EBANDS = -2073.35183181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64290645 eV
energy without entropy = -210.24940939 energy(sigma->0) = -210.51174076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2541868E-03 (-0.1056558E-05)
number of electron 183.9999977 magnetization
augmentation part 4.1992679 magnetization
Broyden mixing:
rms(total) = 0.28151E-02 rms(broyden)= 0.28132E-02
rms(prec ) = 0.31024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
8.3033 4.3537 2.4363 2.4363 1.8416 1.8416 1.3578 1.3578 1.0336 1.0336
0.7779 0.7779 0.7979 0.5402 0.5402 0.5771 0.4705 0.4705 0.4641 0.4270
0.3371 0.3371 0.3715 0.3223 0.3035 0.2142 0.2142 0.2428 0.1874 0.1549
0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.90156568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50629508
PAW double counting = 14932.90669946 -14786.36094987
entropy T*S EENTRO = -0.39352677
eigenvalues EBANDS = -2073.36317694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64316064 eV
energy without entropy = -210.24963386 energy(sigma->0) = -210.51198505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1277550E-03 (-0.7277159E-06)
number of electron 183.9999977 magnetization
augmentation part 4.1992786 magnetization
Broyden mixing:
rms(total) = 0.11490E-02 rms(broyden)= 0.11387E-02
rms(prec ) = 0.12548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
8.4386 4.7245 2.5473 2.5473 1.8871 1.8871 1.3066 1.3066 1.1081 1.1081
0.8324 0.8324 0.7796 0.7796 0.5404 0.5404 0.5471 0.4701 0.4701 0.4796
0.3371 0.3371 0.4018 0.3684 0.3221 0.3035 0.2142 0.2142 0.2428 0.1874
0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668 0.0624
0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.88802286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50583359
PAW double counting = 14932.86941619 -14786.32368323
entropy T*S EENTRO = -0.39401198
eigenvalues EBANDS = -2073.37588419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64328839 eV
energy without entropy = -210.24927641 energy(sigma->0) = -210.51195106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.9011568E-04 (-0.3412783E-06)
number of electron 183.9999977 magnetization
augmentation part 4.1993769 magnetization
Broyden mixing:
rms(total) = 0.12240E-02 rms(broyden)= 0.12235E-02
rms(prec ) = 0.13694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
8.7348 5.3637 3.0524 2.4127 2.0396 2.0396 1.3751 1.2930 1.2930 0.9937
0.9937 0.8886 0.7786 0.7786 0.7142 0.5401 0.5401 0.5470 0.4695 0.4695
0.4746 0.3371 0.3371 0.3948 0.3685 0.3221 0.3035 0.2142 0.2142 0.2428
0.1874 0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668 0.0668
0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.87361226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50546897
PAW double counting = 14932.86794887 -14786.32228374
entropy T*S EENTRO = -0.39397907
eigenvalues EBANDS = -2073.38998536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64337851 eV
energy without entropy = -210.24939944 energy(sigma->0) = -210.51205215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5956480E-04 (-0.5191640E-06)
number of electron 183.9999977 magnetization
augmentation part 4.1984057 magnetization
Broyden mixing:
rms(total) = 0.17878E-02 rms(broyden)= 0.17820E-02
rms(prec ) = 0.19954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
8.9308 5.6217 3.1429 2.4197 1.9874 1.9874 1.7148 1.2718 1.2718 1.0075
0.9543 0.9543 0.8734 0.7778 0.7778 0.5405 0.5405 0.5490 0.5490 0.4660
0.4660 0.4576 0.3371 0.3371 0.3899 0.3680 0.3221 0.3035 0.2142 0.2142
0.2428 0.1874 0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829 0.0668
0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.86568239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50533848
PAW double counting = 14932.89420611 -14786.34859633
entropy T*S EENTRO = -0.39419279
eigenvalues EBANDS = -2073.39757524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64343807 eV
energy without entropy = -210.24924528 energy(sigma->0) = -210.51204048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1924230E-04 (-0.1410284E-06)
number of electron 183.9999977 magnetization
augmentation part 4.1987705 magnetization
Broyden mixing:
rms(total) = 0.74348E-03 rms(broyden)= 0.74269E-03
rms(prec ) = 0.82490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
8.9823 5.8043 3.2755 2.4283 2.1786 2.1786 1.8843 1.2647 1.2647 1.0764
0.9914 0.9914 0.8837 0.7781 0.7781 0.7929 0.5403 0.5403 0.5499 0.5353
0.4665 0.4665 0.4676 0.3371 0.3371 0.3897 0.3686 0.3221 0.3035 0.2142
0.2142 0.2428 0.1874 0.1549 0.1549 0.1338 0.1281 0.1030 0.1030 0.0829
0.0668 0.0668 0.0624 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.86093356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50516201
PAW double counting = 14932.88592749 -14786.34030067
entropy T*S EENTRO = -0.39406357
eigenvalues EBANDS = -2073.40231310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64345731 eV
energy without entropy = -210.24939374 energy(sigma->0) = -210.51210279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1578874E-04 (-0.1041741E-06)
number of electron 183.9999977 magnetization
augmentation part 4.1990859 magnetization
Broyden mixing:
rms(total) = 0.37575E-03 rms(broyden)= 0.37214E-03
rms(prec ) = 0.41937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
9.0783 6.1028 3.5522 2.4076 2.0796 2.0796 1.9794 1.1689 1.1689 1.0101
1.0101 1.0500 0.8132 0.5250 0.5250 0.6363 0.5789 0.5144 0.5144 0.5359
0.3921 0.3921 0.3620 0.3330 0.3330 0.3017 0.2217 0.0299 0.1823 0.1706
0.1408 0.1276 0.1066 0.1066 0.1049 0.0914 0.0629 0.0629 0.0655 0.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.85534646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50501391
PAW double counting = 14932.88139378 -14786.33573172
entropy T*S EENTRO = -0.39397460
eigenvalues EBANDS = -2073.40789210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64347310 eV
energy without entropy = -210.24949851 energy(sigma->0) = -210.51214824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1052356E-04 (-0.5370076E-07)
number of electron 183.9999977 magnetization
augmentation part 4.1990246 magnetization
Broyden mixing:
rms(total) = 0.24802E-03 rms(broyden)= 0.24781E-03
rms(prec ) = 0.28285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
9.1580 6.3673 3.8507 2.3758 2.3758 2.0461 2.0461 1.5154 1.1786 1.1786
0.9449 0.9449 0.7946 0.7946 0.5439 0.5439 0.5622 0.5622 0.5107 0.5107
0.4897 0.3893 0.3893 0.3531 0.3365 0.3365 0.3021 0.2205 0.0297 0.1817
0.1696 0.1439 0.1271 0.1065 0.1065 0.1090 0.0921 0.0624 0.0624 0.0679
0.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.85326686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50495716
PAW double counting = 14932.88589284 -14786.34023703
entropy T*S EENTRO = -0.39398585
eigenvalues EBANDS = -2073.40990798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64348363 eV
energy without entropy = -210.24949778 energy(sigma->0) = -210.51215501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.6047840E-05 (-0.3627897E-07)
number of electron 183.9999977 magnetization
augmentation part 4.1990246 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10524.72135849
-Hartree energ DENC = -16726.85206765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.50492109
PAW double counting = 14932.89436833 -14786.34871715
entropy T*S EENTRO = -0.39397618
eigenvalues EBANDS = -2073.41108220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.64348967 eV
energy without entropy = -210.24951349 energy(sigma->0) = -210.51216428
--------------------------------------------------------------------------------------------------------
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 -59.3091 2 -60.5969 3 -58.3448 4 -62.1780 5 -62.4715
6 -60.9292 7 -95.2407 8 -94.6447 9 -95.8757 10 -96.0178
11 -95.5145 12 -94.3837 13 -97.6711 14 -95.2352 15 -93.8247
16 -94.8607 17 -80.3754 18 -79.6055 19 -80.3832 20 -79.8720
21 -80.2678 22 -80.7307 23 -80.2884 24 -79.5348 25 -74.5603
26 -74.1083 27 -75.0444 28 -74.7491 29 -74.3558 30 -73.9792
31 -41.4068 32 -41.1814 33 -43.9561 34 -47.2260 35 -44.0751
36 -45.0448 37 -41.7086 38 -41.5981 39 -41.6619 40 -45.2216
41 -44.8730 42 -40.9819 43 -40.7655 44 -40.7160 45 -41.2634
46 -41.5921 47 -41.1617 48 -41.7346 49 -42.4842 50 -41.3904
51 -40.8031 52 -41.6894 53 -41.3510 54 -42.6430 55 -45.5074
56 -41.0037 57 -40.7647 58 -44.5874 59 -42.6237 60 -80.1864
61 -42.0406 62 -41.2057 63 -40.8708 64 -41.0175 65 -42.8888
66 -40.9322 67 -41.3701 68 -41.1424 69 -43.0713 70 -44.8816
71 -44.8589 72 -45.1967
E-fermi : -5.2480 XC(G=0): -1.3544 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7928 2.00000
2 -24.5229 2.00000
3 -24.4183 2.00000
4 -24.3266 2.00000
5 -23.9834 2.00000
6 -22.6930 2.00000
7 -22.4003 2.00000
8 -21.9593 2.00000
9 -21.1628 2.00000
10 -20.8855 2.00000
11 -20.7235 2.00000
12 -20.4098 2.00000
13 -20.2177 2.00000
14 -18.6338 2.00000
15 -18.5968 2.00000
16 -16.9704 2.00000
17 -16.9494 2.00000
18 -16.1525 2.00000
19 -15.8373 2.00000
20 -15.4998 2.00000
21 -14.4859 2.00000
22 -14.4485 2.00000
23 -13.8661 2.00000
24 -13.8607 2.00000
25 -13.8181 2.00000
26 -13.7909 2.00000
27 -13.3494 2.00000
28 -12.9038 2.00000
29 -12.5582 2.00000
30 -12.4923 2.00000
31 -12.2840 2.00000
32 -12.2550 2.00000
33 -12.1638 2.00000
34 -11.7088 2.00000
35 -11.4652 2.00000
36 -11.4041 2.00000
37 -11.2861 2.00000
38 -11.2096 2.00000
39 -11.0988 2.00000
40 -10.1588 2.00000
41 -9.9911 2.00000
42 -9.6985 2.00000
43 -9.5572 2.00000
44 -9.4348 2.00000
45 -9.3834 2.00000
46 -9.3117 2.00000
47 -9.1907 2.00000
48 -9.1692 2.00000
49 -9.0133 2.00000
50 -8.9371 2.00000
51 -8.9354 2.00000
52 -8.5458 2.00000
53 -8.4990 2.00000
54 -8.3185 2.00000
55 -8.2507 2.00000
56 -8.2002 2.00000
57 -8.1566 2.00000
58 -8.0500 2.00000
59 -7.7883 2.00000
60 -7.6681 2.00000
61 -7.5981 2.00000
62 -7.5119 2.00000
63 -7.3053 2.00000
64 -7.3041 2.00000
65 -7.1523 2.00000
66 -7.1309 2.00000
67 -6.9861 2.00000
68 -6.9126 2.00000
69 -6.7392 2.00000
70 -6.7342 2.00000
71 -6.6004 2.00000
72 -6.3927 2.00000
73 -6.3770 2.00000
74 -6.3211 2.00000
75 -6.1595 2.00000
76 -6.1367 2.00000
77 -6.1104 2.00000
78 -6.0834 2.00000
79 -6.0156 2.00000
80 -5.9339 2.00001
81 -5.8119 2.00049
82 -5.7626 2.00166
83 -5.6142 2.02653
84 -5.5673 2.04648
85 -5.5190 2.06657
86 -5.4179 2.00330
87 -5.3409 1.69990
88 -5.3190 1.56099
89 -5.3128 1.51722
90 -5.2601 1.10186
91 -5.2585 1.08862
92 -5.2581 1.08514
93 -5.2454 0.97753
94 -5.2329 0.87201
95 -5.2105 0.68832
96 -5.2047 0.64257
97 -5.1713 0.40023
98 -5.1395 0.21459
99 -5.1326 0.18101
100 -5.0850 0.01242
101 -5.0698 -0.01975
102 -5.0008 -0.07087
103 -4.9747 -0.06583
104 -4.8922 -0.03048
105 -4.6856 -0.00051
106 -4.4649 -0.00000
107 -4.3501 -0.00000
108 -4.2611 -0.00000
109 -4.1195 -0.00000
110 -3.6308 -0.00000
111 -3.5156 -0.00000
112 -3.3229 -0.00000
113 -3.2719 -0.00000
114 -3.1056 -0.00000
115 -3.0004 -0.00000
116 -2.9536 -0.00000
117 -2.7412 -0.00000
118 -2.6321 -0.00000
119 -2.3226 -0.00000
120 -2.1930 -0.00000
121 -1.7194 -0.00000
122 -1.5046 -0.00000
123 -1.4184 -0.00000
124 -1.3154 -0.00000
125 -0.9793 -0.00000
126 -0.9487 -0.00000
127 -0.8848 -0.00000
128 -0.7591 -0.00000
129 -0.5893 -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
10.263 13.650 0.002 0.002 -0.006 -0.006 -0.005 0.017
13.650 18.153 0.003 0.002 -0.008 -0.008 -0.006 0.022
0.002 0.003 -4.418 0.001 0.000 8.662 -0.002 -0.000
0.002 0.002 0.001 -4.415 -0.000 -0.002 8.656 0.001
-0.006 -0.008 0.000 -0.000 -4.420 -0.000 0.001 8.665
-0.006 -0.008 8.662 -0.002 -0.000 -19.125 0.004 0.000
-0.005 -0.006 -0.002 8.656 0.001 0.004 -19.112 -0.003
0.017 0.022 -0.000 0.001 8.665 0.000 -0.003 -19.130
total augmentation occupancy for first ion, spin component: 1
4.713 -1.647 0.006 0.081 -0.252 0.003 0.009 -0.039
-1.647 0.672 -0.060 -0.093 0.287 -0.004 -0.006 0.026
0.006 -0.060 1.203 0.015 -0.022 0.084 -0.000 -0.004
0.081 -0.093 0.015 1.252 -0.085 -0.000 0.079 -0.012
-0.252 0.287 -0.022 -0.085 1.248 -0.004 -0.012 0.093
0.003 -0.004 0.084 -0.000 -0.004 0.006 -0.000 -0.001
0.009 -0.006 -0.000 0.079 -0.012 -0.000 0.005 -0.001
-0.039 0.026 -0.004 -0.012 0.093 -0.001 -0.001 0.007
------------------------ 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 2898.77247 2211.25564 5414.68102 -259.40842 50.80298 838.24291
Hartree 4956.23025 4307.05990 7463.55238 -219.91316 2.58722 780.48908
E(xc) -681.12770 -683.22474 -684.33374 -0.65331 -1.07299 1.05425
Local -9852.08681 -8508.69009-14800.90493 479.71226 -53.56302 -1629.73834
n-local 43.35295 62.67474 97.21787 10.43044 13.48098 -5.57479
augment -7.04209 -8.09077 -7.60991 -0.34565 2.38329 -0.15112
Kinetic 2587.49269 2607.98236 2591.65562 3.39461 38.51208 -4.40965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -41.6454763 1.7297823 87.0210682 13.2167707 53.1305403 -20.0876439
in kB -7.4137153 0.3079353 15.4914647 2.3528456 9.4582830 -3.5759964
external PRESSURE = 2.7952282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.526E+02 -.304E+02 -.117E+03 -.474E+02 0.286E+02 0.116E+03 -.108E+02 0.423E+01 0.319E+01 -.208E-03 -.532E-04 -.915E-04
0.546E+02 0.130E+03 0.219E+02 -.541E+02 -.121E+03 -.238E+02 0.370E+01 -.713E+01 -.270E+00 -.150E-03 -.243E-04 -.238E-04
0.145E+03 0.926E+02 0.936E+01 -.145E+03 -.896E+02 -.882E+01 0.140E+01 -.419E+01 0.842E-01 -.297E-03 -.488E-04 -.517E-04
0.432E+02 -.130E+03 -.636E+02 -.461E+02 0.135E+03 0.673E+02 0.328E+01 -.648E+01 -.450E+01 0.269E-03 -.183E-03 -.108E-04
0.471E+01 -.101E+03 0.706E+02 -.609E+01 0.103E+03 -.733E+02 0.221E+01 -.231E+01 0.446E+01 0.851E-04 -.133E-03 -.569E-05
-.511E+02 -.185E+03 -.109E+03 0.627E+02 0.212E+03 0.136E+03 0.281E+01 -.201E+01 0.466E+01 0.124E-03 -.199E-03 0.848E-04
-.480E+02 0.329E+02 -.790E+02 0.411E+02 -.327E+02 0.778E+02 0.420E+01 0.344E+01 0.134E+01 -.608E-04 -.868E-05 -.129E-03
0.719E+02 0.125E+02 -.674E+02 -.757E+02 -.165E+02 0.643E+02 0.126E+01 0.539E+01 0.104E+01 -.269E-03 -.660E-04 -.574E-04
0.523E+02 -.762E+02 0.394E+02 -.524E+02 0.752E+02 -.397E+02 -.437E+00 0.146E+01 -.248E+00 0.151E-03 -.663E-04 -.160E-03
-.632E+02 -.414E+02 -.123E+03 0.663E+02 0.421E+02 0.126E+03 -.461E+01 -.510E+00 -.466E+01 0.327E-03 0.382E-04 0.777E-04
0.141E+02 0.844E+02 -.208E+02 -.173E+02 -.832E+02 0.191E+02 0.155E+01 -.938E+00 0.324E+01 0.152E-03 -.643E-04 -.166E-03
-.106E+03 -.141E+03 0.137E+03 0.105E+03 0.134E+03 -.131E+03 0.903E+00 0.123E+02 -.528E+01 0.216E-03 0.186E-04 0.645E-06
-.271E+02 0.167E+02 0.175E+03 0.404E+02 -.696E+01 -.203E+03 0.121E+02 -.461E+02 -.108E+03 0.840E-04 -.245E-03 0.838E-04
-.193E+03 -.720E+02 0.252E+02 0.191E+03 0.718E+02 -.221E+02 0.769E+01 0.704E+01 -.401E+01 0.270E-03 0.140E-03 0.465E-04
0.406E+02 0.121E+03 0.219E+03 -.405E+02 -.121E+03 -.206E+03 -.308E+01 -.129E+02 -.497E+02 0.321E-03 0.175E-03 0.382E-04
0.542E+02 0.411E+02 -.707E+02 -.558E+02 -.458E+02 0.761E+02 -.226E+01 0.438E+01 -.831E+01 0.345E-03 0.182E-03 0.622E-04
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0.214E+02 0.134E+02 -.698E+01 -.680E+02 -.107E+02 0.121E+03 0.720E+01 0.570E+01 -.725E+01 0.189E-04 -.709E-04 0.229E-04
-.425E+02 -.451E+02 0.636E+01 0.413E+02 0.422E+02 -.669E+01 -.557E+00 -.758E+00 -.123E+00 0.913E-04 0.102E-04 -.620E-04
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0.572E+02 0.492E+02 0.629E+01 -.671E+02 -.523E+02 -.444E+01 0.304E+01 0.231E+00 -.224E+01 0.871E-04 0.444E-04 0.293E-05
-.485E+00 -.335E+01 0.531E+02 -.102E+00 0.465E+01 -.549E+02 0.397E+00 -.162E+01 0.181E+01 0.957E-04 0.421E-04 -.144E-04
0.259E+02 0.196E+02 -.405E+01 -.260E+02 -.192E+02 0.501E+01 0.124E+01 -.538E+00 0.127E+01 0.775E-04 0.389E-04 0.172E-04
0.141E+02 0.585E+02 -.316E+02 -.154E+02 -.618E+02 0.329E+02 0.453E+00 0.309E+01 -.467E+00 0.107E-03 0.615E-04 0.101E-04
-.450E+02 -.342E+02 -.345E+02 0.440E+02 0.322E+02 0.342E+02 -.153E+01 -.232E+01 -.422E+00 0.704E-04 0.411E-04 0.368E-04
-.587E+02 0.696E+02 -.254E+02 0.634E+02 -.750E+02 0.258E+02 -.361E+01 0.556E+01 0.101E+01 0.736E-04 0.464E-04 0.209E-04
-.743E+02 0.120E+02 0.677E+02 0.801E+02 -.110E+02 -.737E+02 -.518E+01 -.164E+01 0.543E+01 0.723E-04 0.526E-04 0.180E-05
-.407E+02 0.822E+02 -.467E+02 0.434E+02 -.886E+02 0.536E+02 -.172E+01 0.515E+01 -.597E+01 0.739E-04 0.542E-04 0.143E-04
-----------------------------------------------------------------------------------------------
-.513E+02 -.358E+01 0.177E+03 0.220E-12 0.327E-12 -.476E-12 0.513E+02 0.356E+01 -.177E+03 0.409E-02 0.201E-03 -.327E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41117 10.51276 4.64363 -5.610310 2.365535 1.822769
7.49558 8.07612 3.72744 4.203167 2.036694 -2.150652
3.53798 9.19716 3.03399 1.394806 -1.195621 0.625435
15.04403 13.83171 7.78963 0.380812 -1.447301 -0.811602
11.07037 12.58446 2.85568 0.838878 -0.952899 1.773673
17.78941 15.89083 7.82065 14.447162 25.347244 31.849393
8.22299 9.75880 4.04556 -2.629117 3.601206 0.118594
4.76485 10.70142 3.36070 -2.474220 1.402261 -2.080968
12.49395 11.88216 5.26018 -0.547123 0.523826 -0.502302
16.67661 10.70154 8.51125 -1.590964 0.167429 -1.496502
11.30427 8.99115 7.32883 -1.667309 0.239010 1.468378
15.74780 11.40392 6.18256 -0.081676 4.753759 -0.115385
17.45297 15.01120 6.96855 25.261255 -36.286371 -136.003389
18.69593 7.97046 6.82845 6.054814 6.844158 -0.911128
17.65095 6.21531 5.76903 -3.028883 -12.522832 -37.340699
17.09673 7.58476 8.55770 -3.828851 -0.294049 -2.852572
8.11931 10.88639 2.72267 0.801695 -1.740830 0.151531
11.48763 9.34690 3.48690 -1.106084 0.353796 1.385919
5.27227 11.06394 1.72997 1.823361 -2.147455 3.018670
3.52254 12.00844 3.50301 4.351148 -0.818538 -0.980988
20.61450 10.58099 1.86135 -0.716038 2.624675 -4.076391
15.24514 10.04172 6.64424 -0.267150 -5.457240 1.025868
19.28059 13.44026 5.30440 3.086839 3.472817 -0.026097
20.68483 12.17586 8.14284 -0.186793 0.883877 -0.093560
14.12699 11.78048 7.19975 0.993920 2.668388 0.570626
9.84160 9.80489 8.46170 4.679185 -1.665767 -1.522590
20.28810 11.64718 14.96936 0.731529 -2.404523 4.255768
17.64792 6.72594 6.91919 2.968497 17.011686 38.341506
17.87586 7.90282 10.00439 3.093394 4.222912 1.409982
18.78296 5.21068 5.47535 3.763270 -3.129781 -2.580518
5.52806 10.02755 5.42201 2.645845 0.394739 -1.130393
5.99871 11.76535 5.01135 2.003476 -2.978543 -0.906823
7.26481 10.87709 2.18262 0.619129 0.082417 0.662520
7.39767 7.57435 4.63671 -2.045083 -0.321138 3.565465
8.41110 7.69874 3.32253 0.924867 -1.040924 -0.748675
6.76744 7.74139 3.14762 -3.951135 -1.247164 -2.779525
2.73183 9.22504 2.25156 0.745494 0.660049 0.515797
3.10515 8.70850 3.95446 0.381869 0.456416 -0.576519
4.33150 8.48181 2.64970 -0.827771 0.035283 0.162659
4.86250 11.67205 1.15635 -1.209288 1.547078 -0.991084
2.68487 12.03929 3.90992 -1.673471 -0.483275 1.255071
14.59664 13.32893 4.56887 -0.369812 -1.037676 0.762481
10.01638 12.78345 6.24531 1.063695 -0.370902 -0.611795
14.11253 3.95719 9.31591 0.013211 0.044616 -0.024534
16.37977 15.88894 6.14142 1.234724 -0.908923 -0.108264
10.19718 8.29219 4.80302 0.380765 1.517922 -0.511118
12.85239 7.55929 7.67631 -1.421483 1.491484 -0.081009
8.42146 9.40492 7.34128 1.048080 0.414917 0.151597
11.12917 10.04047 9.01096 -2.568449 -0.282520 -1.111021
22.08363 8.69017 6.83229 -1.727798 0.065342 0.829468
28.19368 5.94114 1.72850 0.004702 -0.000300 0.001740
14.55425 11.44807 8.92312 0.789950 -0.121579 -1.837742
15.65978 7.97428 4.78834 0.506343 0.116554 0.123449
20.77316 12.98775 3.83848 -1.709484 0.270973 1.323079
7.92293 7.07929 5.06785 1.575127 -1.125157 0.971372
9.55027 12.37468 10.23493 0.047880 -0.209216 -0.114544
13.93699 18.45340 3.52158 0.006735 -0.005285 0.007261
18.34645 16.68655 7.30786 -0.681697 1.327464 0.367317
18.35754 15.61567 8.93436 -1.725724 1.096270 -2.932299
17.22087 15.04357 7.58165 -39.452353 8.371329 106.569194
20.09102 14.81491 5.69002 -1.765113 -3.618735 -0.454847
20.77796 14.84094 7.75287 -0.155422 -0.889227 -0.359741
19.96011 8.86661 5.42490 -1.681449 -1.421498 1.130446
20.41358 8.81017 7.86431 0.388033 -0.639669 -0.937770
16.50563 6.01972 6.37674 -6.906250 -2.888568 -0.392392
17.41230 7.26849 4.60177 -0.189120 -0.319868 -0.014151
15.82028 8.22300 7.45905 1.178528 -0.140602 2.237972
16.87010 6.15164 8.84403 -0.819477 -0.216395 0.741237
18.63234 9.00907 10.13885 -2.539997 -4.388228 -0.699513
18.44168 7.05452 9.80476 1.067541 0.180906 1.416480
19.46471 5.40715 4.77074 0.672774 -0.605338 -0.619129
19.00617 4.58843 6.20330 0.982387 -1.269096 0.875518
-----------------------------------------------------------------------------------
total drift: -0.017616 -0.020831 -0.027844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.6434896744 eV
energy without entropy= -210.2495134904 energy(sigma->0) = -210.51216428
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.695 1.205 0.009 1.908
2 0.737 1.530 0.025 2.292
3 0.667 1.434 0.016 2.117
4 0.890 0.765 0.001 1.656
5 0.899 0.746 0.000 1.645
6 0.751 1.709 0.043 2.503
7 0.709 0.758 0.164 1.631
8 0.669 0.773 0.213 1.655
9 0.937 0.412 0.011 1.360
10 0.930 0.476 0.019 1.425
11 0.853 0.543 0.041 1.436
12 0.799 0.804 0.231 1.834
13 0.960 1.583 0.493 3.036
14 0.807 0.780 0.154 1.740
15 0.802 1.469 0.736 3.007
16 0.691 0.922 0.227 1.840
17 1.251 2.882 0.009 4.142
18 1.323 2.528 0.000 3.851
19 1.235 2.958 0.009 4.202
20 1.239 2.930 0.009 4.178
21 1.332 2.487 0.000 3.820
22 1.300 2.808 0.009 4.118
23 1.325 2.520 0.001 3.846
24 1.326 2.515 0.000 3.841
25 1.116 1.689 0.005 2.809
26 1.099 1.699 0.005 2.803
27 1.148 1.527 0.000 2.675
28 1.104 2.410 0.026 3.540
29 1.012 2.059 0.014 3.086
30 0.978 2.350 0.015 3.342
31 0.135 0.001 0.000 0.137
32 0.123 0.001 0.000 0.124
33 0.138 0.005 0.000 0.143
34 0.185 0.004 0.000 0.189
35 0.168 0.003 0.000 0.171
36 0.186 0.003 0.000 0.189
37 0.155 0.002 0.000 0.157
38 0.157 0.002 0.000 0.159
39 0.157 0.002 0.000 0.159
40 0.165 0.007 0.001 0.172
41 0.165 0.007 0.001 0.173
42 0.100 0.000 0.000 0.100
43 0.098 0.000 0.000 0.098
44 0.101 0.000 0.000 0.101
45 0.132 0.001 0.000 0.133
46 0.093 0.000 0.000 0.093
47 0.105 0.000 0.000 0.105
48 0.093 0.000 0.000 0.094
49 0.107 0.001 0.000 0.108
50 0.093 0.000 0.000 0.093
51 0.100 0.000 0.000 0.100
52 0.098 0.000 0.000 0.098
53 0.097 0.000 0.000 0.097
54 0.079 0.000 0.000 0.079
55 0.119 0.001 0.000 0.120
56 0.098 0.000 0.000 0.098
57 0.101 0.000 0.000 0.101
58 0.147 0.003 0.000 0.150
59 0.127 0.001 0.000 0.128
60 0.348 0.012 0.000 0.361
61 0.087 0.000 0.000 0.088
62 0.095 0.000 0.000 0.095
63 0.103 0.000 0.000 0.103
64 0.100 0.000 0.000 0.100
65 0.167 0.002 0.000 0.169
66 0.138 0.001 0.000 0.138
67 0.113 0.000 0.000 0.114
68 0.153 0.001 0.000 0.153
69 0.106 0.001 0.000 0.107
70 0.156 0.004 0.000 0.160
71 0.161 0.004 0.000 0.166
72 0.168 0.005 0.000 0.173
--------------------------------------------------
tot 35.10 49.35 2.49 86.93
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 791.273
User time (sec): 698.521
System time (sec): 92.752
Elapsed time (sec): 793.452
Maximum memory used (kb): 1344244.
Average memory used (kb): N/A
Minor page faults: 475895
Major page faults: 0
Voluntary context switches: 15550