iterations/neb0_image06_iter39_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:15:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.525 0.340- 31 1.10 32 1.11 8 1.83 7 1.85
2 0.279 0.393 0.299- 34 1.09 36 1.10 35 1.10 7 1.87
3 0.148 0.453 0.243- 39 1.10 37 1.10 38 1.11 8 1.86
4 0.669 0.654 0.468- 53 1.08 12 1.57 13 1.99
5 0.620 0.606 0.629-
6 0.585 0.777 0.465- 60 1.11 59 1.12 58 1.12 13 1.96
7 0.278 0.487 0.301- 18 1.66 17 1.68 1 1.85 2 1.87
8 0.180 0.532 0.260- 20 1.63 19 1.67 1 1.83 3 1.86
9 0.368 0.542 0.375- 42 1.40 43 1.48 18 1.64 25 1.80
10 0.419 0.447 0.287- 25 2.13
11 0.382 0.416 0.512- 47 1.51 46 1.52 26 1.74 25 1.76
12 0.636 0.593 0.465- 52 1.48 4 1.57 22 1.84
13 0.638 0.733 0.418- 24 1.66 23 1.69 6 1.96 4 1.99
14 0.629 0.421 0.424- 64 1.43 63 1.60 22 1.66 28 1.81
15 0.561 0.324 0.352- 65 1.48 66 1.51 28 1.56 30 1.81
16 0.556 0.369 0.554- 29 1.50 67 1.54 68 1.58 28 2.01
17 0.290 0.506 0.194- 33 1.04 7 1.68
18 0.315 0.519 0.371- 9 1.64 7 1.66
19 0.205 0.567 0.173- 40 1.00 8 1.67
20 0.144 0.586 0.298- 41 1.00 8 1.63
21 0.570 0.597 0.362-
22 0.634 0.502 0.443- 14 1.66 12 1.84
23 0.637 0.713 0.308- 61 1.00 13 1.69
24 0.680 0.785 0.435- 62 0.94 13 1.66
25 0.389 0.462 0.413- 11 1.76 9 1.80 10 2.13
26 0.353 0.455 0.597- 48 1.00 49 1.02 11 1.74
27 0.347 0.593 0.150-
28 0.579 0.370 0.429- 15 1.56 14 1.81 16 2.01
29 0.592 0.387 0.618- 69 1.03 70 1.06 16 1.50
30 0.592 0.257 0.301- 71 1.01 72 1.01 15 1.81
31 0.215 0.497 0.399- 1 1.10
32 0.236 0.576 0.362- 1 1.11
33 0.268 0.541 0.168- 17 1.04
34 0.273 0.368 0.362- 2 1.09
35 0.310 0.372 0.273- 2 1.10
36 0.252 0.379 0.254- 2 1.10
37 0.121 0.462 0.194- 3 1.10
38 0.132 0.439 0.307- 3 1.11
39 0.168 0.411 0.221- 3 1.10
40 0.183 0.584 0.127- 19 1.00
41 0.114 0.574 0.323- 20 1.00
42 0.383 0.558 0.290- 9 1.40
43 0.372 0.596 0.442- 9 1.48
44 0.484 0.468 0.393-
45 0.447 0.384 0.223-
46 0.352 0.364 0.470- 11 1.52
47 0.426 0.386 0.540- 11 1.51
48 0.324 0.475 0.578- 26 1.00
49 0.369 0.491 0.633- 26 1.02
50 0.464 0.533 0.297-
51 0.303 0.607 0.232-
52 0.640 0.644 0.535- 12 1.48
53 0.705 0.649 0.466- 4 1.08
54 0.595 0.618 0.297-
55 0.606 0.629 0.708-
56 0.674 0.480 0.622-
57 0.557 0.600 0.521-
58 0.583 0.829 0.436- 6 1.12
59 0.587 0.785 0.539- 6 1.12
60 0.551 0.757 0.454- 6 1.11
61 0.636 0.753 0.268- 23 1.00
62 0.679 0.811 0.487- 24 0.94
63 0.636 0.419 0.318- 14 1.60
64 0.668 0.403 0.475- 14 1.43
65 0.519 0.293 0.382- 15 1.48
66 0.552 0.367 0.272- 15 1.51
67 0.517 0.418 0.570- 16 1.54
68 0.538 0.295 0.557- 16 1.58
69 0.594 0.434 0.647- 29 1.03
70 0.618 0.359 0.647- 29 1.06
71 0.617 0.271 0.260- 30 1.01
72 0.601 0.218 0.341- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.225743430 0.525464320 0.339687550
0.278976220 0.393353560 0.299345620
0.147617470 0.452812230 0.242857770
0.668977810 0.653807800 0.468151100
0.620405470 0.606324450 0.629334840
0.584600080 0.777325920 0.465270820
0.278312320 0.486784620 0.300550260
0.179530270 0.531736450 0.260228300
0.367628760 0.541699860 0.374959080
0.419422330 0.447141490 0.286579730
0.381898760 0.415596780 0.511581950
0.636355650 0.592546500 0.464984170
0.637582320 0.732807470 0.417850850
0.629063580 0.420817210 0.423633370
0.561406910 0.324366280 0.352160270
0.555722570 0.369361090 0.554231440
0.289635550 0.505791770 0.194139040
0.315271290 0.518811230 0.370778680
0.204613570 0.566753060 0.172525680
0.143714250 0.586328630 0.297921630
0.569910370 0.597380780 0.361952190
0.634369950 0.502308720 0.443073280
0.637040070 0.713294800 0.308039860
0.680063870 0.784682660 0.435372750
0.388500000 0.462456530 0.412865910
0.352853850 0.455393670 0.596766480
0.346921410 0.592785460 0.149903150
0.579141670 0.370197910 0.428811820
0.592195910 0.387210830 0.617986520
0.592448410 0.256679850 0.301217400
0.215148150 0.497087420 0.398756120
0.236143380 0.576091230 0.361522980
0.267948500 0.541285370 0.168141460
0.272840900 0.367535170 0.362314610
0.309987770 0.371733160 0.273208280
0.251835840 0.378887590 0.254238980
0.120908870 0.462039630 0.193867840
0.131619650 0.438610610 0.306711880
0.168346920 0.410581690 0.221041420
0.183392960 0.584263510 0.126948600
0.114051060 0.573516250 0.322656890
0.383413140 0.557757250 0.289926510
0.372216720 0.595628060 0.442240950
0.484099340 0.468055820 0.393350670
0.446733680 0.383832200 0.222698880
0.351681180 0.363557630 0.469679670
0.425940100 0.386049960 0.539586010
0.323623650 0.475139510 0.577916310
0.368733990 0.491460640 0.633431970
0.463999850 0.533122800 0.296770060
0.302504710 0.606733420 0.232361130
0.640495360 0.644288560 0.534796410
0.704928440 0.648913610 0.465573320
0.594716740 0.618003280 0.297386510
0.606012790 0.629193530 0.707988620
0.673804510 0.479746010 0.621515680
0.557204870 0.599512270 0.520801710
0.582978300 0.828730160 0.435960370
0.586846630 0.784588350 0.538974260
0.550618680 0.756931310 0.453807990
0.636002080 0.753381800 0.268492360
0.679332830 0.811475160 0.486948790
0.635712630 0.419389850 0.318058700
0.667572360 0.403384660 0.474631100
0.519299640 0.292832620 0.382139010
0.552277150 0.367205380 0.271585860
0.516519110 0.417694570 0.570224320
0.537591030 0.295095110 0.556783520
0.593872500 0.433744290 0.647067310
0.618330450 0.359335260 0.646855560
0.617187870 0.271149530 0.259582240
0.601279810 0.217717260 0.340500270
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)
0.22574343 0.52546432 0.33968755
0.27897622 0.39335356 0.29934562
0.14761747 0.45281223 0.24285777
0.66897781 0.65380780 0.46815110
0.62040547 0.60632445 0.62933484
0.58460008 0.77732592 0.46527082
0.27831232 0.48678462 0.30055026
0.17953027 0.53173645 0.26022830
0.36762876 0.54169986 0.37495908
0.41942233 0.44714149 0.28657973
0.38189876 0.41559678 0.51158195
0.63635565 0.59254650 0.46498417
0.63758232 0.73280747 0.41785085
0.62906358 0.42081721 0.42363337
0.56140691 0.32436628 0.35216027
0.55572257 0.36936109 0.55423144
0.28963555 0.50579177 0.19413904
0.31527129 0.51881123 0.37077868
0.20461357 0.56675306 0.17252568
0.14371425 0.58632863 0.29792163
0.56991037 0.59738078 0.36195219
0.63436995 0.50230872 0.44307328
0.63704007 0.71329480 0.30803986
0.68006387 0.78468266 0.43537275
0.38850000 0.46245653 0.41286591
0.35285385 0.45539367 0.59676648
0.34692141 0.59278546 0.14990315
0.57914167 0.37019791 0.42881182
0.59219591 0.38721083 0.61798652
0.59244841 0.25667985 0.30121740
0.21514815 0.49708742 0.39875612
0.23614338 0.57609123 0.36152298
0.26794850 0.54128537 0.16814146
0.27284090 0.36753517 0.36231461
0.30998777 0.37173316 0.27320828
0.25183584 0.37888759 0.25423898
0.12090887 0.46203963 0.19386784
0.13161965 0.43861061 0.30671188
0.16834692 0.41058169 0.22104142
0.18339296 0.58426351 0.12694860
0.11405106 0.57351625 0.32265689
0.38341314 0.55775725 0.28992651
0.37221672 0.59562806 0.44224095
0.48409934 0.46805582 0.39335067
0.44673368 0.38383220 0.22269888
0.35168118 0.36355763 0.46967967
0.42594010 0.38604996 0.53958601
0.32362365 0.47513951 0.57791631
0.36873399 0.49146064 0.63343197
0.46399985 0.53312280 0.29677006
0.30250471 0.60673342 0.23236113
0.64049536 0.64428856 0.53479641
0.70492844 0.64891361 0.46557332
0.59471674 0.61800328 0.29738651
0.60601279 0.62919353 0.70798862
0.67380451 0.47974601 0.62151568
0.55720487 0.59951227 0.52080171
0.58297830 0.82873016 0.43596037
0.58684663 0.78458835 0.53897426
0.55061868 0.75693131 0.45380799
0.63600208 0.75338180 0.26849236
0.67933283 0.81147516 0.48694879
0.63571263 0.41938985 0.31805870
0.66757236 0.40338466 0.47463110
0.51929964 0.29283262 0.38213901
0.55227715 0.36720538 0.27158586
0.51651911 0.41769457 0.57022432
0.53759103 0.29509511 0.55678352
0.59387250 0.43374429 0.64706731
0.61833045 0.35933526 0.64685556
0.61718787 0.27114953 0.25958224
0.60127981 0.21771726 0.34050027
position of ions in cartesian coordinates (Angst):
6.77230290 10.50928640 5.09531325
8.36928660 7.86707120 4.49018430
4.42852410 9.05624460 3.64286655
20.06933430 13.07615600 7.02226650
18.61216410 12.12648900 9.44002260
17.53800240 15.54651840 6.97906230
8.34936960 9.73569240 4.50825390
5.38590810 10.63472900 3.90342450
11.02886280 10.83399720 5.62438620
12.58266990 8.94282980 4.29869595
11.45696280 8.31193560 7.67372925
19.09066950 11.85093000 6.97476255
19.12746960 14.65614940 6.26776275
18.87190740 8.41634420 6.35450055
16.84220730 6.48732560 5.28240405
16.67167710 7.38722180 8.31347160
8.68906650 10.11583540 2.91208560
9.45813870 10.37622460 5.56168020
6.13840710 11.33506120 2.58788520
4.31142750 11.72657260 4.46882445
17.09731110 11.94761560 5.42928285
19.03109850 10.04617440 6.64609920
19.11120210 14.26589600 4.62059790
20.40191610 15.69365320 6.53059125
11.65500000 9.24913060 6.19298865
10.58561550 9.10787340 8.95149720
10.40764230 11.85570920 2.24854725
17.37425010 7.40395820 6.43217730
17.76587730 7.74421660 9.26979780
17.77345230 5.13359700 4.51826100
6.45444450 9.94174840 5.98134180
7.08430140 11.52182460 5.42284470
8.03845500 10.82570740 2.52212190
8.18522700 7.35070340 5.43471915
9.29963310 7.43466320 4.09812420
7.55507520 7.57775180 3.81358470
3.62726610 9.24079260 2.90801760
3.94858950 8.77221220 4.60067820
5.05040760 8.21163380 3.31562130
5.50178880 11.68527020 1.90422900
3.42153180 11.47032500 4.83985335
11.50239420 11.15514500 4.34889765
11.16650160 11.91256120 6.63361425
14.52298020 9.36111640 5.90026005
13.40201040 7.67664400 3.34048320
10.55043540 7.27115260 7.04519505
12.77820300 7.72099920 8.09379015
9.70870950 9.50279020 8.66874465
11.06201970 9.82921280 9.50147955
13.91999550 10.66245600 4.45155090
9.07514130 12.13466840 3.48541695
19.21486080 12.88577120 8.02194615
21.14785320 12.97827220 6.98359980
17.84150220 12.36006560 4.46079765
18.18038370 12.58387060 10.61982930
20.21413530 9.59492020 9.32273520
16.71614610 11.99024540 7.81202565
17.48934900 16.57460320 6.53940555
17.60539890 15.69176700 8.08461390
16.51856040 15.13862620 6.80711985
19.08006240 15.06763600 4.02738540
20.37998490 16.22950320 7.30423185
19.07137890 8.38779700 4.77088050
20.02717080 8.06769320 7.11946650
15.57898920 5.85665240 5.73208515
16.56831450 7.34410760 4.07378790
15.49557330 8.35389140 8.55336480
16.12773090 5.90190220 8.35175280
17.81617500 8.67488580 9.70600965
18.54991350 7.18670520 9.70283340
18.51563610 5.42299060 3.89373360
18.03839430 4.35434520 5.10750405
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1382625E+04 (-0.4368082E+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 = 13804.26956572
-Hartree energ DENC = -19425.52699022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.60484006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05567938
eigenvalues EBANDS = -1057.51706071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1382.62462765 eV
energy without entropy = 1382.68030703 energy(sigma->0) = 1382.64318745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1160971E+04 (-0.1094977E+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 = 13804.26956572
-Hartree energ DENC = -19425.52699022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.60484006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03726765
eigenvalues EBANDS = -2218.58109584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.65353955 eV
energy without entropy = 221.61627190 energy(sigma->0) = 221.64111700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5364975E+03 (-0.5282891E+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 = 13804.26956572
-Hartree energ DENC = -19425.52699022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.60484006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06758473
eigenvalues EBANDS = -2754.97377854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.84399552 eV
energy without entropy = -314.77641080 energy(sigma->0) = -314.82146728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7258144E+02 (-0.7139779E+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 = 13804.26956572
-Hartree energ DENC = -19425.52699022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.60484006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01391544
eigenvalues EBANDS = -2827.63672264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.42543946 eV
energy without entropy = -387.43935490 energy(sigma->0) = -387.43007794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2032034E+01 (-0.2019379E+01)
number of electron 184.0000124 magnetization
augmentation part 8.0030266 magnetization
Broyden mixing:
rms(total) = 0.42380E+01 rms(broyden)= 0.42353E+01
rms(prec ) = 0.44292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -19425.52699022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.60484006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03702456
eigenvalues EBANDS = -2829.69186577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.45747347 eV
energy without entropy = -389.49449803 energy(sigma->0) = -389.46981499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2479203E+02 (-0.3058124E+02)
number of electron 184.0000098 magnetization
augmentation part 5.3664161 magnetization
Broyden mixing:
rms(total) = 0.30629E+01 rms(broyden)= 0.30609E+01
rms(prec ) = 0.33060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -19843.99199341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.91824790
PAW double counting = 9670.72154170 -9524.78009133
entropy T*S EENTRO = 0.02671830
eigenvalues EBANDS = -2406.07113737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.66544289 eV
energy without entropy = -364.69216119 energy(sigma->0) = -364.67434899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1336311E+02 (-0.1064698E+02)
number of electron 184.0000111 magnetization
augmentation part 5.7734054 magnetization
Broyden mixing:
rms(total) = 0.18235E+01 rms(broyden)= 0.18217E+01
rms(prec ) = 0.19973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
1.1218 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -19868.21692685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 441.35916278
PAW double counting = 11928.40713093 -11782.34988474
entropy T*S EENTRO = 0.02386555
eigenvalues EBANDS = -2370.03695028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.30233131 eV
energy without entropy = -351.32619685 energy(sigma->0) = -351.31028649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5580598E+01 (-0.4445519E+01)
number of electron 184.0000106 magnetization
augmentation part 5.4209080 magnetization
Broyden mixing:
rms(total) = 0.16723E+01 rms(broyden)= 0.16703E+01
rms(prec ) = 0.18418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
1.2279 0.9794 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -19941.11501408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.05662859
PAW double counting = 14222.76589971 -14076.96965292
entropy T*S EENTRO = 0.02704801
eigenvalues EBANDS = -2294.99791389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.72173325 eV
energy without entropy = -345.74878126 energy(sigma->0) = -345.73074925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2186678E+01 (-0.9594750E+01)
number of electron 184.0000090 magnetization
augmentation part 5.5374385 magnetization
Broyden mixing:
rms(total) = 0.20928E+01 rms(broyden)= 0.20860E+01
rms(prec ) = 0.22655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
1.3069 1.0373 0.3969 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -19979.96752203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.11971904
PAW double counting = 15459.12117124 -15313.38111042
entropy T*S EENTRO = 0.02225629
eigenvalues EBANDS = -2260.33419657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.90841113 eV
energy without entropy = -347.93066742 energy(sigma->0) = -347.91582990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2576038E+01 (-0.3109761E+01)
number of electron 184.0000113 magnetization
augmentation part 5.9243023 magnetization
Broyden mixing:
rms(total) = 0.14850E+01 rms(broyden)= 0.14805E+01
rms(prec ) = 0.16477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
1.9275 0.8679 0.8679 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -19985.80476662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.72992157
PAW double counting = 15790.47308841 -15644.68112986
entropy T*S EENTRO = -0.06737516
eigenvalues EBANDS = -2252.49338296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.33237330 eV
energy without entropy = -345.26499814 energy(sigma->0) = -345.30991491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2125743E+01 (-0.8546290E+00)
number of electron 184.0000104 magnetization
augmentation part 5.4310098 magnetization
Broyden mixing:
rms(total) = 0.12625E+01 rms(broyden)= 0.12580E+01
rms(prec ) = 0.14080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
2.1206 0.9290 0.9290 0.4987 0.2327 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20045.68625962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.69715163
PAW double counting = 16909.90106549 -16764.34889332
entropy T*S EENTRO = -0.00624253
eigenvalues EBANDS = -2193.27472358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343.20663061 eV
energy without entropy = -343.20038808 energy(sigma->0) = -343.20454977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7277970E+00 (-0.1142858E+01)
number of electron 184.0000104 magnetization
augmentation part 5.6115676 magnetization
Broyden mixing:
rms(total) = 0.61656E+00 rms(broyden)= 0.61279E+00
rms(prec ) = 0.64084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.1315 0.9299 0.9299 0.4867 0.2357 0.2357 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20060.72028336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.23904310
PAW double counting = 17149.58845837 -17003.99740981
entropy T*S EENTRO = -0.00300518
eigenvalues EBANDS = -2178.09690806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.47883362 eV
energy without entropy = -342.47582844 energy(sigma->0) = -342.47783189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1783557E+00 (-0.1921906E-01)
number of electron 184.0000106 magnetization
augmentation part 5.5972562 magnetization
Broyden mixing:
rms(total) = 0.45713E+00 rms(broyden)= 0.45700E+00
rms(prec ) = 0.47357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.1367 0.9253 0.9253 0.4556 0.2290 0.2290 0.2870 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20064.12716957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.34305588
PAW double counting = 17169.32859603 -17023.73102460
entropy T*S EENTRO = -0.01116107
eigenvalues EBANDS = -2174.61404591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.30047793 eV
energy without entropy = -342.28931686 energy(sigma->0) = -342.29675758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.7992581E-02 (-0.2083966E-02)
number of electron 184.0000105 magnetization
augmentation part 5.6121560 magnetization
Broyden mixing:
rms(total) = 0.41969E+00 rms(broyden)= 0.41954E+00
rms(prec ) = 0.44372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.2052 1.1014 0.7035 0.7035 0.7757 0.5434 0.2338 0.2338 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20066.12083878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.37424684
PAW double counting = 17174.85928262 -17029.25541289
entropy T*S EENTRO = -0.03538060
eigenvalues EBANDS = -2172.62565386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.29248535 eV
energy without entropy = -342.25710476 energy(sigma->0) = -342.28069182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1293507E+00 (-0.8362587E-02)
number of electron 184.0000109 magnetization
augmentation part 5.6281366 magnetization
Broyden mixing:
rms(total) = 0.23700E+00 rms(broyden)= 0.23487E+00
rms(prec ) = 0.26207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
2.2123 1.1978 0.7571 0.7571 0.7876 0.5599 0.4071 0.2324 0.2324 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20081.59928803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.64728146
PAW double counting = 17227.71847913 -17082.08931353
entropy T*S EENTRO = -0.08407267
eigenvalues EBANDS = -2157.26749236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.16313467 eV
energy without entropy = -342.07906200 energy(sigma->0) = -342.13511044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.3480915E-01 (-0.5680623E-01)
number of electron 184.0000105 magnetization
augmentation part 5.5645599 magnetization
Broyden mixing:
rms(total) = 0.32137E+00 rms(broyden)= 0.32075E+00
rms(prec ) = 0.35371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
2.1599 1.4042 0.8700 0.8700 0.7057 0.6086 0.6086 0.2994 0.2296 0.2296
0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20087.37341763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.74715687
PAW double counting = 17224.22978619 -17078.58773673
entropy T*S EENTRO = -0.10769634
eigenvalues EBANDS = -2151.61730749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.19794382 eV
energy without entropy = -342.09024748 energy(sigma->0) = -342.16204504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5873520E-01 (-0.1360555E-01)
number of electron 184.0000107 magnetization
augmentation part 5.6063516 magnetization
Broyden mixing:
rms(total) = 0.11183E+00 rms(broyden)= 0.11103E+00
rms(prec ) = 0.12467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
1.9076 1.9076 1.1316 1.1316 0.6626 0.6626 0.6383 0.6383 0.3031 0.2299
0.2299 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20096.31622558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.83192041
PAW double counting = 17187.78402835 -17042.11578642
entropy T*S EENTRO = -0.08725247
eigenvalues EBANDS = -2142.74716422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.13920862 eV
energy without entropy = -342.05195615 energy(sigma->0) = -342.11012446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1704776E-01 (-0.5742370E-02)
number of electron 184.0000108 magnetization
augmentation part 5.6051383 magnetization
Broyden mixing:
rms(total) = 0.10880E+00 rms(broyden)= 0.10862E+00
rms(prec ) = 0.12000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
2.2497 2.2497 1.0795 1.0795 0.7037 0.7037 0.6232 0.6232 0.5114 0.3231
0.2299 0.2299 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20110.96397736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.01543853
PAW double counting = 17151.90993524 -17006.21691943
entropy T*S EENTRO = -0.10101275
eigenvalues EBANDS = -2128.27689640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12216085 eV
energy without entropy = -342.02114811 energy(sigma->0) = -342.08848994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4263259E-02 (-0.1738691E-02)
number of electron 184.0000108 magnetization
augmentation part 5.6108626 magnetization
Broyden mixing:
rms(total) = 0.15086E+00 rms(broyden)= 0.15075E+00
rms(prec ) = 0.16859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
2.2831 2.2831 1.3538 1.3538 0.7405 0.7405 0.7375 0.7375 0.6071 0.4939
0.3134 0.2299 0.2299 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20118.42245878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.11318164
PAW double counting = 17135.36782800 -16989.65969116
entropy T*S EENTRO = -0.07998791
eigenvalues EBANDS = -2120.94804069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.11789760 eV
energy without entropy = -342.03790968 energy(sigma->0) = -342.09123496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1506279E-02 (-0.5044561E-02)
number of electron 184.0000107 magnetization
augmentation part 5.5943187 magnetization
Broyden mixing:
rms(total) = 0.80894E-01 rms(broyden)= 0.80743E-01
rms(prec ) = 0.91834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9616
2.8840 2.6416 1.8474 1.2443 0.8417 0.8417 0.6974 0.6974 0.6154 0.6154
0.5194 0.3124 0.2299 0.2299 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20126.82272729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.21924501
PAW double counting = 17133.52719038 -16987.80826002
entropy T*S EENTRO = -0.05194171
eigenvalues EBANDS = -2112.69116900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.11639132 eV
energy without entropy = -342.06444961 energy(sigma->0) = -342.09907741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1427142E-02 (-0.9009879E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5864697 magnetization
Broyden mixing:
rms(total) = 0.49811E-01 rms(broyden)= 0.49598E-01
rms(prec ) = 0.54060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
3.9273 2.4493 2.0835 1.1639 0.8628 0.8628 0.6379 0.6379 0.6766 0.6766
0.5788 0.5220 0.3124 0.2299 0.2299 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20136.74338276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.31876315
PAW double counting = 17122.18144273 -16976.44966185
entropy T*S EENTRO = -0.05170553
eigenvalues EBANDS = -2102.88169124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.11496418 eV
energy without entropy = -342.06325865 energy(sigma->0) = -342.09772900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5979688E-02 (-0.1239650E-02)
number of electron 184.0000107 magnetization
augmentation part 5.5787718 magnetization
Broyden mixing:
rms(total) = 0.72565E-01 rms(broyden)= 0.72230E-01
rms(prec ) = 0.79287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
3.0750 3.0750 2.1242 0.9718 0.9718 1.0511 0.6588 0.6588 0.7677 0.7677
0.6221 0.6221 0.4965 0.3126 0.2299 0.2299 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20142.92798496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.37325407
PAW double counting = 17117.30728455 -16971.57050837
entropy T*S EENTRO = -0.06728006
eigenvalues EBANDS = -2096.74698042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12094386 eV
energy without entropy = -342.05366381 energy(sigma->0) = -342.09851718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3926159E-02 (-0.1201658E-02)
number of electron 184.0000107 magnetization
augmentation part 5.5710181 magnetization
Broyden mixing:
rms(total) = 0.74590E-01 rms(broyden)= 0.74262E-01
rms(prec ) = 0.83980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
4.3014 2.2886 2.2886 1.1784 1.1784 1.1364 0.8119 0.8119 0.6519 0.6519
0.7062 0.7062 0.5151 0.2299 0.2299 0.2061 0.3131 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20143.66984895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.37168234
PAW double counting = 17119.53165025 -16973.79437118
entropy T*S EENTRO = -0.06697063
eigenvalues EBANDS = -2096.00828316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12487002 eV
energy without entropy = -342.05789940 energy(sigma->0) = -342.10254648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3470642E-02 (-0.2182674E-02)
number of electron 184.0000107 magnetization
augmentation part 5.5845800 magnetization
Broyden mixing:
rms(total) = 0.63136E-01 rms(broyden)= 0.62879E-01
rms(prec ) = 0.69485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
4.1903 2.2955 2.2955 1.2682 1.2682 1.0585 0.8713 0.8713 0.6513 0.6513
0.7174 0.7174 0.5172 0.4653 0.2299 0.2299 0.2061 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20146.17512283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38489867
PAW double counting = 17117.73703857 -16971.99601087
entropy T*S EENTRO = -0.06338259
eigenvalues EBANDS = -2093.52703292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12834066 eV
energy without entropy = -342.06495807 energy(sigma->0) = -342.10721313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7018078E-03 (-0.1177804E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5837615 magnetization
Broyden mixing:
rms(total) = 0.45668E-01 rms(broyden)= 0.45662E-01
rms(prec ) = 0.50644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
3.9471 2.3176 2.3176 1.2432 1.2432 0.6094 1.0271 0.8878 0.8878 0.8201
0.6545 0.6545 0.6089 0.6089 0.5147 0.2299 0.2299 0.2061 0.3141 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20146.68797118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38962930
PAW double counting = 17119.96904417 -16974.22828049
entropy T*S EENTRO = -0.05830965
eigenvalues EBANDS = -2093.02442594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12904247 eV
energy without entropy = -342.07073282 energy(sigma->0) = -342.10960592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1248708E-03 (-0.1343129E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5838034 magnetization
Broyden mixing:
rms(total) = 0.46297E-01 rms(broyden)= 0.46297E-01
rms(prec ) = 0.51347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
3.9510 2.3177 2.3177 1.2449 1.2449 0.6555 1.0229 0.8882 0.8882 0.8192
0.6546 0.6546 0.6081 0.6081 0.5150 0.2299 0.2299 0.2061 0.3141 0.3316
0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20146.78990813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.39028513
PAW double counting = 17119.95753504 -16974.21665636
entropy T*S EENTRO = -0.05820297
eigenvalues EBANDS = -2092.92349138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12916734 eV
energy without entropy = -342.07096437 energy(sigma->0) = -342.10976635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.2042770E-04 (-0.6030575E-06)
number of electron 184.0000107 magnetization
augmentation part 5.5838441 magnetization
Broyden mixing:
rms(total) = 0.47398E-01 rms(broyden)= 0.47398E-01
rms(prec ) = 0.52547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
3.9336 2.3092 2.3092 1.3853 1.2402 1.2402 1.0465 0.8942 0.8942 0.8301
0.6537 0.6537 0.6076 0.6076 0.5136 0.2299 0.2299 0.2061 0.3142 0.3293
0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20146.79803582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38999357
PAW double counting = 17119.65554118 -16973.91455041
entropy T*S EENTRO = -0.05847833
eigenvalues EBANDS = -2092.91488842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12914692 eV
energy without entropy = -342.07066858 energy(sigma->0) = -342.10965414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) : 0.2628554E-03 (-0.8745737E-05)
number of electron 184.0000107 magnetization
augmentation part 5.5833746 magnetization
Broyden mixing:
rms(total) = 0.42422E-01 rms(broyden)= 0.42421E-01
rms(prec ) = 0.47035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
4.2747 2.9475 2.3065 2.3065 1.2651 1.2651 0.8872 0.8872 0.9182 0.9182
0.6978 0.6978 0.6547 0.6547 0.6521 0.6521 0.5235 0.2299 0.2299 0.2061
0.4383 0.3148 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20146.71281894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38866173
PAW double counting = 17118.87934035 -16973.13769015
entropy T*S EENTRO = -0.05968187
eigenvalues EBANDS = -2092.99796650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.12888406 eV
energy without entropy = -342.06920219 energy(sigma->0) = -342.10899010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2325163E-02 (-0.2257436E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5809293 magnetization
Broyden mixing:
rms(total) = 0.53199E-01 rms(broyden)= 0.53170E-01
rms(prec ) = 0.58336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
4.2423 3.5391 2.5118 2.2095 1.3038 1.3038 1.2698 0.9253 0.9253 0.7891
0.7891 0.6987 0.6987 0.6541 0.6541 0.6435 0.6435 0.5316 0.2299 0.2299
0.2061 0.4602 0.3148 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20147.93108480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38996783
PAW double counting = 17113.27516553 -16967.52851740
entropy T*S EENTRO = -0.07059781
eigenvalues EBANDS = -2091.77741388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.13120922 eV
energy without entropy = -342.06061142 energy(sigma->0) = -342.10767662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2714688E-02 (-0.2237320E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5802698 magnetization
Broyden mixing:
rms(total) = 0.28487E-01 rms(broyden)= 0.28421E-01
rms(prec ) = 0.30278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
4.7855 4.3101 2.6132 2.0430 1.3968 1.3321 1.3321 1.0083 1.0083 0.8301
0.8301 0.6754 0.6754 0.6624 0.6624 0.7192 0.7192 0.2299 0.2299 0.2061
0.5191 0.4648 0.4648 0.3148 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20148.86384422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38770751
PAW double counting = 17111.71061027 -16965.96279860
entropy T*S EENTRO = -0.07142767
eigenvalues EBANDS = -2090.84544252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.13392391 eV
energy without entropy = -342.06249624 energy(sigma->0) = -342.11011469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4292330E-02 (-0.7431237E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5784455 magnetization
Broyden mixing:
rms(total) = 0.32790E-01 rms(broyden)= 0.32778E-01
rms(prec ) = 0.34109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
5.3056 4.9466 2.5445 1.7891 1.6481 1.6481 1.0092 1.0092 0.9817 0.7779
0.7779 0.8506 0.8506 0.6867 0.6867 0.6490 0.6490 0.5695 0.5695 0.5197
0.2299 0.2299 0.2061 0.4286 0.3149 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20150.38683846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38941023
PAW double counting = 17107.41206081 -16961.66155409
entropy T*S EENTRO = -0.07839383
eigenvalues EBANDS = -2089.32417221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.13821624 eV
energy without entropy = -342.05982241 energy(sigma->0) = -342.11208496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.1395776E-02 (-0.1143162E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5796154 magnetization
Broyden mixing:
rms(total) = 0.39458E-01 rms(broyden)= 0.39457E-01
rms(prec ) = 0.40822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
5.1089 3.9303 2.5912 2.1410 2.1410 1.2234 1.2234 0.6347 0.9755 0.9755
0.8057 0.8057 0.8140 0.8140 0.6934 0.6934 0.6537 0.6537 0.5932 0.5932
0.2299 0.2299 0.2061 0.5144 0.4392 0.3149 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20150.61637819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.38577746
PAW double counting = 17103.34309920 -16957.59038341
entropy T*S EENTRO = -0.07950234
eigenvalues EBANDS = -2089.09349605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.13961202 eV
energy without entropy = -342.06010968 energy(sigma->0) = -342.11311124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7756408E-03 (-0.1813090E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5799466 magnetization
Broyden mixing:
rms(total) = 0.29017E-01 rms(broyden)= 0.29009E-01
rms(prec ) = 0.30479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
5.2983 2.7159 2.7621 2.1155 2.1155 1.3655 1.1869 1.1869 0.9754 0.9754
0.8881 0.8881 0.9325 0.8869 0.6633 0.6633 0.6342 0.6342 0.6303 0.6303
0.2299 0.2299 0.2061 0.5316 0.4431 0.4431 0.3149 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20151.29073041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.39384909
PAW double counting = 17108.05280080 -16962.30260734
entropy T*S EENTRO = -0.07422230
eigenvalues EBANDS = -2088.43074881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14038766 eV
energy without entropy = -342.06616536 energy(sigma->0) = -342.11564689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1506338E-02 (-0.2976156E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5797618 magnetization
Broyden mixing:
rms(total) = 0.20639E-01 rms(broyden)= 0.20631E-01
rms(prec ) = 0.21847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
5.4543 2.8395 2.0843 2.0843 2.1796 2.1796 1.2499 1.0732 1.0732 1.0275
1.0275 0.9944 0.9944 0.6402 0.6402 0.6513 0.6513 0.7477 0.7477 0.6197
0.6197 0.2299 0.2299 0.2061 0.5281 0.5004 0.4416 0.3149 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20151.91236590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40096152
PAW double counting = 17111.97628330 -16966.22797257
entropy T*S EENTRO = -0.06575678
eigenvalues EBANDS = -2087.82431489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14189400 eV
energy without entropy = -342.07613722 energy(sigma->0) = -342.11997507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1895141E-02 (-0.7953735E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5802400 magnetization
Broyden mixing:
rms(total) = 0.18854E-01 rms(broyden)= 0.18826E-01
rms(prec ) = 0.19483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
6.3631 2.7107 2.4982 2.4982 2.0700 2.0700 1.3324 1.1617 1.1617 1.0278
1.0278 1.0243 1.0243 0.6593 0.6593 0.6526 0.6526 0.7555 0.7075 0.7075
0.6388 0.6388 0.2299 0.2299 0.2061 0.5256 0.4638 0.4580 0.3149 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20152.33736778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40002542
PAW double counting = 17110.69277232 -16964.94373601
entropy T*S EENTRO = -0.06379203
eigenvalues EBANDS = -2087.40296237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14378914 eV
energy without entropy = -342.07999710 energy(sigma->0) = -342.12252513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.7384626E-03 (-0.5085862E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5803204 magnetization
Broyden mixing:
rms(total) = 0.16926E-01 rms(broyden)= 0.16912E-01
rms(prec ) = 0.18316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
6.4043 2.7232 2.6231 2.6231 2.0460 2.0460 1.2422 1.2422 1.2618 1.0054
1.0054 1.0418 1.0418 0.6769 0.6769 0.6964 0.6964 0.7621 0.6446 0.6446
0.6571 0.2299 0.2299 0.2061 0.5274 0.5274 0.5116 0.5116 0.4398 0.3149
0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.03503947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40656960
PAW double counting = 17112.52231178 -16966.77424973
entropy T*S EENTRO = -0.05524109
eigenvalues EBANDS = -2086.72015000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14452760 eV
energy without entropy = -342.08928651 energy(sigma->0) = -342.12611390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.4363196E-03 (-0.1185666E-03)
number of electron 184.0000107 magnetization
augmentation part 5.5809430 magnetization
Broyden mixing:
rms(total) = 0.12008E-01 rms(broyden)= 0.12001E-01
rms(prec ) = 0.13064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
6.4844 2.7086 2.6366 2.6366 2.0396 2.0396 1.2485 1.2485 1.3185 1.0554
1.0554 0.9982 0.9982 0.6811 0.6811 0.6645 0.6645 0.5698 0.5698 0.2299
0.2299 0.2061 0.7120 0.5747 0.5747 0.6548 0.5948 0.5311 0.4578 0.4578
0.3149 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20152.99441754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40650051
PAW double counting = 17113.53157385 -16967.78384763
entropy T*S EENTRO = -0.05294283
eigenvalues EBANDS = -2086.76222894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14409128 eV
energy without entropy = -342.09114845 energy(sigma->0) = -342.12644367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8841108E-04 (-0.6110831E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5810677 magnetization
Broyden mixing:
rms(total) = 0.88401E-02 rms(broyden)= 0.88354E-02
rms(prec ) = 0.92172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
6.5038 2.6903 2.6903 2.6615 2.0413 2.0413 1.3211 1.1949 1.1949 1.0665
1.0665 0.9847 0.9847 0.7009 0.7009 0.6712 0.6712 0.7129 0.7129 0.6075
0.6075 0.5865 0.5865 0.2299 0.2299 0.2061 0.5256 0.4938 0.4434 0.3149
0.3227 0.4375 0.4375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.00102542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40671844
PAW double counting = 17113.95462084 -16968.20697160
entropy T*S EENTRO = -0.05372372
eigenvalues EBANDS = -2086.75506955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14417969 eV
energy without entropy = -342.09045598 energy(sigma->0) = -342.12627179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9789871E-04 (-0.6574898E-05)
number of electron 184.0000107 magnetization
augmentation part 5.5810945 magnetization
Broyden mixing:
rms(total) = 0.93857E-02 rms(broyden)= 0.93854E-02
rms(prec ) = 0.97621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
6.5017 2.7604 2.7604 2.6154 2.0248 2.0248 1.3234 1.1678 1.1678 1.1004
1.1004 0.9418 0.9418 0.7792 0.7792 0.5457 0.5457 0.6722 0.6722 0.6332
0.6332 0.7206 0.7206 0.2299 0.2299 0.2061 0.5570 0.5570 0.3149 0.3227
0.5097 0.4946 0.4474 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.01059247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40681779
PAW double counting = 17114.15281190 -16968.40531408
entropy T*S EENTRO = -0.05366029
eigenvalues EBANDS = -2086.74561175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14427759 eV
energy without entropy = -342.09061730 energy(sigma->0) = -342.12639083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7415613E-04 (-0.1330295E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5813864 magnetization
Broyden mixing:
rms(total) = 0.82199E-02 rms(broyden)= 0.82128E-02
rms(prec ) = 0.85094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
6.6390 2.7471 2.7471 2.6274 2.0372 2.0372 1.3831 0.9326 0.9326 1.1503
1.1503 1.0589 1.0589 0.8996 0.8996 0.8959 0.8959 0.8635 0.6589 0.6589
0.6357 0.6357 0.6707 0.6022 0.6022 0.2299 0.2299 0.2061 0.5320 0.4920
0.4455 0.3149 0.3227 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.00331374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40739624
PAW double counting = 17114.76132747 -16969.01429498
entropy T*S EENTRO = -0.05472624
eigenvalues EBANDS = -2086.75201182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14435175 eV
energy without entropy = -342.08962551 energy(sigma->0) = -342.12610967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2582186E-03 (-0.8178344E-05)
number of electron 184.0000107 magnetization
augmentation part 5.5808888 magnetization
Broyden mixing:
rms(total) = 0.66536E-02 rms(broyden)= 0.66504E-02
rms(prec ) = 0.69123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
6.7874 2.9924 2.7051 2.7051 2.0874 2.0874 1.3649 1.3649 1.5798 1.5798
1.0739 1.0739 0.9487 0.9487 1.0046 1.0046 0.8224 0.8224 0.6606 0.6606
0.6345 0.6345 0.6981 0.2299 0.2299 0.2061 0.5719 0.5719 0.5526 0.5526
0.4886 0.4455 0.3149 0.3227 0.4548 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.12119767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40908834
PAW double counting = 17115.56486584 -16969.81849491
entropy T*S EENTRO = -0.05355443
eigenvalues EBANDS = -2086.63658845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14460997 eV
energy without entropy = -342.09105554 energy(sigma->0) = -342.12675849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1239289E-02 (-0.9019032E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5802712 magnetization
Broyden mixing:
rms(total) = 0.14047E-01 rms(broyden)= 0.14023E-01
rms(prec ) = 0.15696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
6.8961 3.0524 2.7644 2.7644 2.0433 2.0433 1.6090 1.6090 1.2251 1.2251
1.0745 1.0745 0.9760 0.9760 1.0224 1.0224 0.8378 0.8378 0.6587 0.6587
0.6435 0.6435 0.6760 0.6140 0.6140 0.2299 0.2299 0.2061 0.5305 0.4879
0.4459 0.3149 0.3227 0.4789 0.4789 0.4450 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.25942839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40937624
PAW double counting = 17117.67179878 -16971.92768047
entropy T*S EENTRO = -0.05165030
eigenvalues EBANDS = -2086.49953643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14584925 eV
energy without entropy = -342.09419896 energy(sigma->0) = -342.12863249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2794914E-03 (-0.5612521E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5804907 magnetization
Broyden mixing:
rms(total) = 0.50314E-02 rms(broyden)= 0.50197E-02
rms(prec ) = 0.55804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
6.9099 2.8534 2.8534 2.8519 2.0384 2.0384 1.6093 1.6093 1.2183 1.2183
1.0551 1.0551 1.0616 1.0616 0.9657 0.9657 0.8328 0.8328 0.6582 0.6582
0.6395 0.6395 0.6807 0.5937 0.5937 0.2299 0.2299 0.2061 0.5253 0.4859
0.3149 0.3227 0.4487 0.4248 0.4660 0.4660 0.4198 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.21735012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40968792
PAW double counting = 17118.89336904 -16973.14974607
entropy T*S EENTRO = -0.05316490
eigenvalues EBANDS = -2086.53963693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14556976 eV
energy without entropy = -342.09240486 energy(sigma->0) = -342.12784813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9822221E-04 (-0.1608875E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5804379 magnetization
Broyden mixing:
rms(total) = 0.27903E-02 rms(broyden)= 0.27740E-02
rms(prec ) = 0.30200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
6.9139 3.2017 2.6652 2.6652 2.0476 2.0476 1.6372 1.6372 1.3610 1.3610
1.1439 1.1439 0.9815 0.9815 0.9698 0.9698 0.7156 0.7156 0.8502 0.8502
0.6662 0.6662 0.6463 0.6463 0.6671 0.6317 0.6317 0.2299 0.2299 0.2061
0.5243 0.5243 0.5330 0.4879 0.4457 0.3227 0.3149 0.4498 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.21251262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40966573
PAW double counting = 17119.24305570 -16973.49920236
entropy T*S EENTRO = -0.05426412
eigenvalues EBANDS = -2086.54368162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14566799 eV
energy without entropy = -342.09140386 energy(sigma->0) = -342.12757995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2405289E-03 (-0.1990692E-04)
number of electron 184.0000107 magnetization
augmentation part 5.5804794 magnetization
Broyden mixing:
rms(total) = 0.65023E-02 rms(broyden)= 0.64968E-02
rms(prec ) = 0.72883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
7.6745 3.1736 3.1736 3.1595 2.5641 2.0350 2.0350 1.4679 1.4679 1.1096
1.1096 0.9598 0.9598 1.0066 1.0066 1.1539 1.0872 1.0872 0.8166 0.8166
0.6748 0.6748 0.7381 0.7381 0.6583 0.6583 0.2299 0.2299 0.2061 0.6811
0.5478 0.5478 0.6014 0.5370 0.4878 0.4456 0.3149 0.3227 0.4482 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.25640543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40863531
PAW double counting = 17119.60372228 -16973.85974332
entropy T*S EENTRO = -0.05274229
eigenvalues EBANDS = -2086.50064638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14590851 eV
energy without entropy = -342.09316623 energy(sigma->0) = -342.12832775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3475611E-03 (-0.7760153E-05)
number of electron 184.0000107 magnetization
augmentation part 5.5801039 magnetization
Broyden mixing:
rms(total) = 0.63142E-02 rms(broyden)= 0.63106E-02
rms(prec ) = 0.69653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
7.8237 3.6884 3.2819 3.2819 2.4357 2.0318 2.0318 1.5151 1.5151 1.1535
1.1535 1.1246 1.0970 1.0970 0.9976 0.9976 0.8602 0.8602 0.7809 0.7809
0.7473 0.7473 0.6868 0.6868 0.6512 0.6512 0.2299 0.2299 0.2061 0.6253
0.6253 0.5442 0.5442 0.5395 0.5395 0.4897 0.4456 0.3149 0.3227 0.4503
0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.32134648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40828039
PAW double counting = 17121.55865357 -16975.81503064
entropy T*S EENTRO = -0.05279543
eigenvalues EBANDS = -2086.43528879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14625608 eV
energy without entropy = -342.09346065 energy(sigma->0) = -342.12865760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5885655E-04 (-0.2648145E-05)
number of electron 184.0000107 magnetization
augmentation part 5.5800451 magnetization
Broyden mixing:
rms(total) = 0.44786E-02 rms(broyden)= 0.44772E-02
rms(prec ) = 0.48708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
8.0516 4.1845 3.1545 3.1545 2.0288 2.0288 2.3314 1.6829 1.6829 1.2173
1.2173 1.2302 1.0798 1.0798 0.9595 0.9595 0.7981 0.7981 0.8876 0.8876
0.8405 0.8405 0.6733 0.6733 0.6529 0.6529 0.7012 0.7012 0.7037 0.2299
0.2299 0.2061 0.5448 0.5448 0.6025 0.5372 0.4880 0.4456 0.3149 0.3227
0.4495 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.31246409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40783567
PAW double counting = 17121.82246243 -16976.07882136
entropy T*S EENTRO = -0.05336546
eigenvalues EBANDS = -2086.44323344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14631493 eV
energy without entropy = -342.09294947 energy(sigma->0) = -342.12852644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3431861E-04 (-0.5931997E-05)
number of electron 184.0000107 magnetization
augmentation part 5.5801408 magnetization
Broyden mixing:
rms(total) = 0.17692E-02 rms(broyden)= 0.17591E-02
rms(prec ) = 0.19025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
8.0863 4.3305 3.0559 3.0559 2.0285 2.0285 2.3221 1.7205 1.7205 1.2261
1.2261 0.8113 0.8113 1.0441 1.0441 0.9620 0.9620 1.0000 1.0000 0.9139
0.9139 0.6726 0.6726 0.6575 0.6575 0.7340 0.7340 0.7136 0.7136 0.2299
0.2299 0.2061 0.5470 0.5470 0.4494 0.4494 0.5954 0.3149 0.3227 0.5397
0.4456 0.4886 0.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.29292421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40699168
PAW double counting = 17121.27101265 -16975.52689701
entropy T*S EENTRO = -0.05398511
eigenvalues EBANDS = -2086.46181857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14634925 eV
energy without entropy = -342.09236414 energy(sigma->0) = -342.12835421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1640375E-04 (-0.1515180E-05)
number of electron 184.0000107 magnetization
augmentation part 5.5802465 magnetization
Broyden mixing:
rms(total) = 0.95483E-03 rms(broyden)= 0.95043E-03
rms(prec ) = 0.10287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
8.1209 4.4216 2.9804 2.9804 2.0284 2.0284 2.3543 1.7368 1.7368 1.2309
1.2309 0.8379 0.8379 1.0154 1.0154 0.9273 0.9273 0.9643 0.9643 0.9874
0.9874 0.7082 0.7082 0.6707 0.6707 0.6495 0.6495 0.7241 0.7241 0.6780
0.6780 0.2299 0.2299 0.2061 0.5427 0.5427 0.5999 0.5374 0.4880 0.4456
0.3149 0.3227 0.4494 0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.28918544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40671423
PAW double counting = 17120.93264712 -16975.18837558
entropy T*S EENTRO = -0.05414025
eigenvalues EBANDS = -2086.46529705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14636565 eV
energy without entropy = -342.09222541 energy(sigma->0) = -342.12831891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5346516E-05 (-0.1890165E-06)
number of electron 184.0000107 magnetization
augmentation part 5.5802465 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13804.26956572
-Hartree energ DENC = -20153.29072778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.40680928
PAW double counting = 17120.84761047 -16975.10339077
entropy T*S EENTRO = -0.05426040
eigenvalues EBANDS = -2086.46368312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.14637100 eV
energy without entropy = -342.09211061 energy(sigma->0) = -342.12828420
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6427 2 -57.6466 3 -58.1667 4 -59.4477 5 -60.4338
6 -58.6121 7 -93.3239 8 -93.5092 9 -93.2453 10 -94.6670
11 -93.1030 12 -95.5039 13 -94.7127 14 -93.2355 15 -91.8820
16 -93.1990 17 -80.0103 18 -79.7983 19 -80.6641 20 -80.2858
21 -78.5448 22 -79.7326 23 -80.6878 24 -80.6503 25 -72.2446
26 -72.7910 27 -73.5993 28 -71.7709 29 -73.2543 30 -71.3637
31 -41.9111 32 -41.7364 33 -43.3287 34 -41.4447 35 -41.4527
36 -41.5219 37 -41.9668 38 -41.9782 39 -41.9003 40 -44.6374
41 -44.4738 42 -40.9747 43 -40.3296 44 -40.2026 45 -40.6998
46 -39.5957 47 -40.1282 48 -43.5482 49 -43.2986 50 -40.6571
51 -40.7114 52 -44.2390 53 -43.4915 54 -40.8372 55 -41.5928
56 -40.0519 57 -40.5723 58 -42.0561 59 -42.0138 60 -41.7753
61 -44.6623 62 -45.4395 63 -39.0306 64 -40.2362 65 -39.1258
66 -38.6559 67 -39.9288 68 -39.5717 69 -43.6328 70 -43.5546
71 -42.1853 72 -42.2132
E-fermi : -4.4418 XC(G=0): -1.1115 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3506 2.00000
2 -25.0965 2.00000
3 -24.7543 2.00000
4 -24.4636 2.00000
5 -24.2564 2.00000
6 -23.7618 2.00000
7 -23.2036 2.00000
8 -21.6466 2.00000
9 -20.9324 2.00000
10 -20.3572 2.00000
11 -19.6357 2.00000
12 -19.3511 2.00000
13 -19.0826 2.00000
14 -18.9593 2.00000
15 -17.4231 2.00000
16 -17.1798 2.00000
17 -16.9401 2.00000
18 -16.5324 2.00000
19 -16.1763 2.00000
20 -14.6645 2.00000
21 -13.9777 2.00000
22 -13.7406 2.00000
23 -13.4043 2.00000
24 -13.2512 2.00000
25 -13.2104 2.00000
26 -12.8458 2.00000
27 -12.7522 2.00000
28 -12.5935 2.00000
29 -12.5514 2.00000
30 -12.1122 2.00000
31 -11.9866 2.00000
32 -11.6199 2.00000
33 -11.5217 2.00000
34 -11.4801 2.00000
35 -10.7275 2.00000
36 -10.7202 2.00000
37 -10.6175 2.00000
38 -10.3756 2.00000
39 -10.2528 2.00000
40 -10.1889 2.00000
41 -10.1452 2.00000
42 -9.9979 2.00000
43 -9.8018 2.00000
44 -9.7885 2.00000
45 -9.6548 2.00000
46 -9.6175 2.00000
47 -9.5078 2.00000
48 -9.4789 2.00000
49 -9.3080 2.00000
50 -9.2432 2.00000
51 -9.1483 2.00000
52 -9.1302 2.00000
53 -9.0111 2.00000
54 -8.8856 2.00000
55 -8.7891 2.00000
56 -8.7387 2.00000
57 -8.6185 2.00000
58 -8.3938 2.00000
59 -8.2884 2.00000
60 -8.1467 2.00000
61 -8.1089 2.00000
62 -7.9738 2.00000
63 -7.8869 2.00000
64 -7.8480 2.00000
65 -7.7883 2.00000
66 -7.7377 2.00000
67 -7.6437 2.00000
68 -7.6088 2.00000
69 -7.5694 2.00000
70 -7.5213 2.00000
71 -7.3204 2.00000
72 -7.3093 2.00000
73 -7.1907 2.00000
74 -7.1748 2.00000
75 -6.9679 2.00000
76 -6.9113 2.00000
77 -6.7725 2.00000
78 -6.6763 2.00000
79 -6.3042 2.00000
80 -6.2887 2.00000
81 -6.1794 2.00000
82 -6.0884 2.00000
83 -5.9148 2.00000
84 -5.7878 2.00000
85 -5.4515 2.00000
86 -5.3176 2.00000
87 -5.1883 2.00000
88 -4.9489 2.00198
89 -4.6878 2.07091
90 -4.6337 2.04073
91 -4.5928 1.95525
92 -4.4582 1.13789
93 -4.4113 0.74520
94 -4.2919 0.04805
95 -3.7005 -0.00000
96 -3.4838 -0.00000
97 -2.8521 -0.00000
98 -2.5381 -0.00000
99 -1.8854 -0.00000
100 -1.5967 -0.00000
101 -1.4672 -0.00000
102 -1.0255 -0.00000
103 -0.8966 -0.00000
104 -0.7541 -0.00000
105 -0.5397 -0.00000
106 -0.4040 -0.00000
107 -0.3258 -0.00000
108 -0.2414 -0.00000
109 -0.1923 -0.00000
110 -0.0140 -0.00000
111 0.0725 -0.00000
112 0.1252 -0.00000
113 0.1442 -0.00000
114 0.2543 -0.00000
115 0.2819 -0.00000
116 0.3465 -0.00000
117 0.4079 -0.00000
118 0.4773 -0.00000
119 0.4947 -0.00000
120 0.5077 -0.00000
121 0.5695 -0.00000
122 0.6143 -0.00000
123 0.6303 -0.00000
124 0.6718 -0.00000
125 0.6741 -0.00000
126 0.6908 -0.00000
127 0.7343 -0.00000
128 0.7843 -0.00000
129 0.8044 -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
10.185 13.544 0.001 0.003 0.000 -0.002 -0.010 -0.000
13.544 18.009 0.001 0.004 0.000 -0.003 -0.013 -0.000
0.001 0.001 -4.318 0.002 -0.003 8.449 -0.003 0.006
0.003 0.004 0.002 -4.316 0.001 -0.003 8.445 -0.002
0.000 0.000 -0.003 0.001 -4.312 0.006 -0.002 8.437
-0.002 -0.003 8.449 -0.003 0.006 -18.666 0.005 -0.011
-0.010 -0.013 -0.003 8.445 -0.002 0.005 -18.657 0.004
-0.000 -0.000 0.006 -0.002 8.437 -0.011 0.004 -18.642
total augmentation occupancy for first ion, spin component: 1
7.465 -3.196 0.059 0.169 0.004 0.008 0.027 0.001
-3.196 1.396 -0.042 -0.140 -0.004 -0.004 -0.015 -0.001
0.059 -0.042 1.594 -0.011 -0.010 0.139 -0.004 0.006
0.169 -0.140 -0.011 1.605 0.022 -0.004 0.134 -0.000
0.004 -0.004 -0.010 0.022 1.653 0.006 -0.000 0.129
0.008 -0.004 0.139 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.134 -0.000 -0.001 0.011 -0.000
0.001 -0.001 0.006 -0.000 0.129 0.001 -0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3670.57557 3826.47824 6307.20355 490.73303 -419.67681 1166.90382
Hartree 5719.26484 5975.77268 8458.35083 381.51742 -469.59618 1089.13349
E(xc) -709.03859 -709.06589 -708.32746 -0.46882 -0.29907 -0.68933
Local -11374.27880-11789.25760-16734.53711 -864.83081 884.56435 -2251.28231
n-local -28.50407 -30.16776 -34.39051 11.42310 9.29973 5.76764
augment 7.03829 7.67189 6.32585 -1.19691 0.05946 -0.24618
Kinetic 2681.20283 2685.87264 2661.55924 -6.89007 -1.77581 8.13182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9771949 -19.9330496 -31.0528697 10.2869561 2.5756600 17.7189443
in kB -3.7343540 -3.5484756 -5.5280226 1.8312809 0.4585182 3.1543212
external PRESSURE = -4.2702841 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
-----------------------------------------------------------------------------------------------
0.113E+03 -.298E+02 -.115E+03 -.113E+03 0.291E+02 0.112E+03 0.197E+00 0.497E+00 0.319E+01 0.813E-04 0.329E-03 -.577E-03
0.626E+02 0.192E+03 0.881E+01 -.619E+02 -.189E+03 -.808E+01 -.784E+00 -.315E+01 -.691E+00 -.719E-03 0.104E-04 -.105E-02
0.162E+03 0.119E+03 0.321E+02 -.160E+03 -.117E+03 -.320E+02 -.192E+01 -.207E+01 -.123E+00 -.904E-04 -.482E-04 -.306E-03
-.191E+03 -.364E+02 -.461E+02 0.196E+03 0.441E+02 0.430E+02 -.316E+01 -.256E+01 0.271E+01 0.187E-02 0.377E-03 0.191E-02
-.337E+02 -.217E+02 -.155E+03 0.412E+02 0.204E+02 0.149E+03 -.826E+01 0.151E+01 0.625E+01 0.205E-03 -.102E-02 0.216E-02
0.628E+02 -.120E+03 -.412E+02 -.624E+02 0.118E+03 0.403E+02 -.303E+00 0.169E+01 0.106E+01 0.464E-03 0.159E-02 0.142E-02
0.894E+02 0.696E+02 -.176E+02 -.924E+02 -.713E+02 0.180E+02 0.349E+01 0.148E+01 -.159E+00 -.509E-03 0.798E-03 -.199E-02
0.130E+03 0.357E+02 0.370E+00 -.130E+03 -.376E+02 0.327E+01 0.157E+00 0.179E+01 -.319E+01 -.254E-03 0.492E-03 -.295E-03
-.886E+02 -.171E+03 -.265E+02 0.886E+02 0.172E+03 0.250E+02 -.793E+00 -.260E+01 0.431E+01 -.216E-02 0.311E-02 -.171E-02
-.650E+02 0.707E+02 0.113E+03 0.624E+02 -.661E+02 -.119E+03 0.473E+01 -.308E+01 0.723E+01 -.603E-03 -.618E-03 -.237E-02
-.181E+02 0.141E+03 -.967E+02 0.172E+02 -.143E+03 0.949E+02 0.644E+00 0.178E+01 0.323E+00 -.816E-03 -.152E-02 0.256E-02
-.544E+02 0.215E+02 -.296E+02 0.631E+02 -.133E+02 0.250E+02 -.183E+02 -.213E+02 0.794E+00 0.438E-02 -.184E-03 0.422E-02
0.595E+00 -.695E+02 -.309E+02 0.832E+00 0.738E+02 0.305E+02 -.969E+00 -.427E+01 -.248E+00 0.218E-02 0.174E-02 0.138E-02
-.152E+03 0.992E+02 0.478E+02 0.158E+03 -.102E+03 -.510E+02 -.701E+01 0.260E+01 0.284E+00 0.128E-02 -.363E-02 -.132E-03
0.450E+02 0.110E+03 0.988E+02 -.471E+02 -.107E+03 -.981E+02 0.365E+00 -.739E+01 -.643E+01 0.454E-02 -.751E-02 -.386E-02
0.972E+02 0.103E+03 -.520E+02 -.956E+02 -.103E+03 0.598E+02 -.905E+01 -.368E+01 -.161E+02 0.957E-03 -.165E-02 0.589E-03
-.187E+02 0.550E+02 0.271E+03 0.442E+02 -.713E+02 -.288E+03 -.271E+02 0.174E+02 0.164E+02 0.309E-02 0.443E-02 -.360E-02
0.798E+02 -.103E+03 -.151E+03 -.892E+02 0.105E+03 0.169E+03 0.835E+01 -.121E+01 -.189E+02 -.284E-02 0.204E-02 -.269E-02
0.937E+02 -.151E+03 0.235E+03 -.585E+02 0.152E+03 -.232E+03 -.362E+02 -.656E+00 -.389E+01 0.182E-02 -.221E-03 -.997E-03
0.268E+03 -.217E+03 -.779E+02 -.255E+03 0.250E+03 0.758E+02 -.152E+02 -.317E+02 0.275E+01 0.197E-03 0.865E-03 0.257E-03
0.102E+03 -.366E+02 0.110E+03 -.119E+03 0.279E+02 -.990E+02 0.224E+02 0.107E+02 -.130E+02 0.306E-03 -.592E-03 0.952E-03
-.183E+03 0.161E+02 0.115E+02 0.186E+03 -.112E+02 -.130E+02 -.263E+01 -.655E+00 0.261E+01 0.416E-02 -.479E-02 0.336E-02
-.877E+02 -.538E+02 0.258E+03 0.895E+02 0.168E+02 -.265E+03 -.185E+01 0.384E+02 0.745E+01 0.357E-02 0.347E-02 -.352E-03
-.267E+03 -.220E+03 0.372E+01 0.293E+03 0.215E+03 -.334E+02 -.257E+02 0.510E+01 0.283E+02 0.102E-02 0.682E-03 0.733E-03
-.791E+02 0.651E+02 -.285E+02 0.782E+02 -.666E+02 0.288E+02 0.275E+01 0.234E+01 -.287E+01 -.125E-02 0.323E-03 0.151E-02
0.765E+02 0.423E+02 -.204E+03 -.762E+02 -.606E+02 0.213E+03 0.783E+00 0.183E+02 -.869E+01 -.970E-03 -.215E-03 0.178E-02
-.635E+02 -.148E+03 0.160E+03 0.686E+02 0.147E+03 -.165E+03 -.769E+01 0.201E+01 0.744E+01 -.690E-03 0.344E-03 -.186E-02
-.304E+02 0.783E+02 -.452E+01 0.293E+02 -.736E+02 0.109E+02 0.397E+01 0.102E+00 0.126E+01 0.105E-02 -.498E-02 -.131E-02
-.926E+02 0.793E+02 -.188E+03 0.959E+02 -.803E+02 0.189E+03 0.490E+01 0.307E+01 0.638E+01 0.832E-03 -.976E-03 0.637E-03
-.600E+02 0.170E+03 0.105E+03 0.418E+02 -.171E+03 -.113E+03 0.171E+02 0.156E+01 0.837E+01 -.103E-02 -.234E-02 -.230E-02
0.456E+02 0.285E+02 -.750E+02 -.472E+02 -.311E+02 0.795E+02 0.152E+01 0.272E+01 -.431E+01 -.107E-03 0.479E-04 0.499E-04
0.106E+02 -.757E+02 -.434E+02 -.937E+01 0.803E+02 0.449E+02 -.150E+01 -.477E+01 -.160E+01 -.164E-04 0.110E-03 -.108E-03
0.420E+02 -.563E+02 0.699E+02 -.448E+02 0.592E+02 -.719E+02 0.400E+01 -.443E+01 0.266E+01 0.741E-03 0.324E-03 -.375E-03
0.292E+02 0.667E+02 -.505E+02 -.302E+02 -.692E+02 0.556E+02 0.881E+00 0.269E+01 -.473E+01 -.200E-03 -.113E-03 -.128E-03
-.329E+02 0.657E+02 0.298E+02 0.376E+02 -.677E+02 -.319E+02 -.456E+01 0.220E+01 0.190E+01 -.292E-03 -.102E-03 -.333E-03
0.536E+02 0.602E+02 0.396E+02 -.576E+02 -.619E+02 -.431E+02 0.397E+01 0.148E+01 0.332E+01 -.352E-04 -.110E-04 -.235E-03
0.746E+02 0.121E+02 0.474E+02 -.784E+02 -.114E+02 -.509E+02 0.390E+01 -.863E+00 0.356E+01 0.769E-04 -.508E-04 0.122E-04
0.599E+02 0.392E+02 -.482E+02 -.621E+02 -.406E+02 0.525E+02 0.229E+01 0.143E+01 -.451E+01 -.211E-04 0.263E-04 -.132E-03
0.730E+01 0.704E+02 0.265E+02 -.432E+01 -.746E+02 -.282E+02 -.306E+01 0.420E+01 0.161E+01 -.866E-04 0.951E-04 -.841E-04
0.730E+02 -.506E+02 0.924E+02 -.768E+02 0.530E+02 -.970E+02 0.464E+01 -.274E+01 0.524E+01 0.204E-03 -.595E-04 -.124E-03
0.114E+03 0.141E+01 -.432E+02 -.120E+03 -.283E+01 0.454E+02 0.672E+01 0.167E+01 -.285E+01 0.368E-03 0.206E-03 -.935E-04
-.267E+02 -.360E+02 0.319E+02 0.285E+02 0.376E+02 -.371E+02 -.117E+01 -.918E+00 0.346E+01 -.843E-03 0.963E-03 -.127E-02
-.533E+01 -.582E+02 -.338E+02 0.569E+01 0.606E+02 0.360E+02 -.289E+00 -.229E+01 -.215E+01 -.327E-03 0.465E-03 -.262E-04
-.715E+01 -.553E+00 -.414E+00 0.674E+01 0.759E+00 -.524E+00 -.269E+00 -.326E-01 -.308E+00 0.354E-03 -.590E-03 0.300E-03
-.972E+01 0.301E+02 0.324E+02 0.970E+01 -.302E+02 -.317E+02 -.816E+00 0.112E+01 0.103E+01 0.354E-03 -.691E-03 -.580E-03
0.243E+02 0.595E+02 -.623E+01 -.259E+02 -.616E+02 0.562E+01 0.172E+01 0.191E+01 0.137E+01 -.293E-03 -.403E-03 0.195E-03
-.209E+02 0.343E+02 -.269E+02 0.232E+02 -.353E+02 0.279E+02 -.269E+01 0.123E+01 -.748E+00 0.223E-03 -.412E-03 0.473E-03
0.814E+02 -.254E+02 -.190E+02 -.890E+02 0.285E+02 0.167E+02 0.667E+01 -.294E+01 0.205E+01 -.258E-03 0.136E-04 0.313E-03
-.219E+02 -.517E+02 -.690E+02 0.252E+02 0.564E+02 0.729E+02 -.323E+01 -.491E+01 -.389E+01 -.137E-03 0.814E-05 0.374E-03
-.156E+02 -.209E+02 0.195E+02 0.152E+02 0.193E+02 -.193E+02 -.498E+00 -.740E+00 0.112E-02 -.336E-03 0.513E-03 -.752E-03
0.105E+02 -.616E+02 0.245E+01 -.824E+01 0.617E+02 -.434E+01 0.527E+00 -.130E+00 -.515E+00 0.101E-02 -.229E-03 -.135E-02
-.763E+01 -.209E+02 -.507E+02 0.857E+01 0.247E+02 0.563E+02 0.128E+01 -.112E+01 -.263E+01 0.350E-03 -.144E-04 0.833E-03
-.974E+02 0.374E+01 -.471E+01 0.103E+03 -.375E+01 0.499E+01 -.570E+01 0.603E+00 0.380E+00 0.161E-03 0.228E-04 0.161E-03
-.231E+02 -.128E+02 0.729E+02 0.215E+02 0.122E+02 -.710E+02 -.158E+01 -.899E+00 0.213E+01 0.195E-02 0.890E-03 -.250E-02
0.325E+01 -.208E+02 -.563E+02 -.350E+01 0.206E+02 0.558E+02 0.880E+00 -.102E+01 -.268E+01 0.290E-03 -.297E-03 -.412E-03
-.418E+02 0.778E+01 -.291E+02 0.414E+02 -.713E+01 0.292E+02 -.826E-01 0.664E-01 0.358E-01 -.312E-04 -.215E-03 0.115E-03
0.274E+02 -.118E+02 -.253E+02 -.262E+02 0.118E+02 0.257E+02 0.478E+00 0.435E-01 0.178E+00 0.145E-03 -.337E-04 0.173E-02
0.152E+02 -.772E+02 0.158E+02 -.152E+02 0.815E+02 -.177E+02 0.382E+00 -.474E+01 0.197E+01 0.505E-04 0.263E-03 0.186E-03
0.760E+01 -.346E+02 -.679E+02 -.723E+01 0.352E+02 0.726E+02 -.170E+00 -.683E+00 -.513E+01 0.108E-03 0.211E-03 0.456E-03
0.640E+02 -.105E+02 0.774E+00 -.684E+02 0.819E+01 -.173E+01 0.497E+01 0.191E+01 0.796E+00 -.118E-03 0.625E-03 0.406E-03
-.867E+01 -.837E+02 0.858E+02 0.845E+01 0.887E+02 -.899E+02 0.197E+00 -.587E+01 0.466E+01 0.335E-03 0.531E-03 -.316E-03
-.308E+02 -.832E+02 -.838E+02 0.309E+02 0.895E+02 0.925E+02 -.346E-01 -.533E+01 -.750E+01 0.141E-03 0.598E-04 0.124E-03
-.377E+02 0.101E+02 0.525E+02 0.381E+02 -.102E+02 -.538E+02 -.239E+00 -.490E-01 0.253E+01 0.124E-03 -.109E-02 -.186E-03
-.691E+02 0.302E+02 -.159E+02 0.727E+02 -.319E+02 0.185E+02 -.286E+01 0.598E+00 -.184E+01 0.116E-03 -.448E-03 0.600E-04
0.356E+02 0.420E+02 0.136E+00 -.385E+02 -.435E+02 0.885E+00 0.265E+01 0.131E+01 -.853E+00 0.118E-02 -.749E-03 -.589E-03
0.586E+01 -.376E+01 0.509E+02 -.642E+01 0.531E+01 -.532E+02 0.551E+00 -.170E+01 0.234E+01 0.842E-03 -.168E-02 -.674E-04
0.309E+02 -.808E+01 -.261E+02 -.325E+02 0.946E+01 0.262E+02 0.222E+01 -.175E+01 -.468E+00 0.378E-03 -.473E-03 0.434E-03
0.154E+02 0.550E+02 -.213E+02 -.159E+02 -.563E+02 0.214E+02 0.946E+00 0.247E+01 0.127E-02 0.307E-03 -.179E-03 -.198E-03
-.144E+02 -.526E+02 -.638E+02 0.148E+02 0.587E+02 0.666E+02 -.413E+00 -.635E+01 -.298E+01 0.135E-03 -.321E-03 0.540E-04
-.696E+02 0.545E+02 -.557E+02 0.734E+02 -.572E+02 0.575E+02 -.480E+01 0.334E+01 -.271E+01 -.224E-04 -.640E-04 -.150E-03
-.699E+02 0.568E+01 0.635E+02 0.754E+02 -.365E+01 -.682E+02 -.520E+01 -.210E+01 0.462E+01 -.283E-02 -.110E-02 0.242E-02
-.323E+02 0.838E+02 -.300E+02 0.344E+02 -.897E+02 0.343E+02 -.174E+01 0.564E+01 -.418E+01 -.102E-02 0.314E-02 -.228E-02
-----------------------------------------------------------------------------------------------
0.866E+02 -.617E+01 -.220E+02 0.639E-12 -.128E-12 -.270E-12 -.866E+02 0.620E+01 0.221E+02 0.230E-01 -.105E-01 -.553E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77230 10.50929 5.09531 0.203781 -0.177775 0.067216
8.36929 7.86707 4.49018 -0.085717 -0.056278 0.039965
4.42852 9.05624 3.64287 0.004822 -0.056520 -0.073336
20.06933 13.07616 7.02227 1.348428 5.166637 -0.380388
18.61216 12.12649 9.44002 -0.742356 0.273153 0.631082
17.53800 15.54652 6.97906 0.079794 -0.141650 0.159525
8.34937 9.73569 4.50825 0.527064 -0.262860 0.254884
5.38591 10.63473 3.90342 0.186154 -0.192844 0.447794
11.02886 10.83400 5.62439 -0.747067 -2.125627 2.738083
12.58267 8.94283 4.29870 2.137773 1.457645 1.811595
11.45696 8.31194 7.67373 -0.263332 -0.479123 -1.457712
19.09067 11.85093 6.97476 -9.607293 -13.050157 -3.805854
19.12747 14.65615 6.26776 0.459630 0.021922 -0.656059
18.87191 8.41634 6.35450 -1.285005 0.132073 -2.885105
16.84221 6.48733 5.28240 -1.673263 -3.906403 -5.768718
16.67168 7.38722 8.31347 -7.366311 -3.516198 -8.269026
8.68907 10.11584 2.91209 -1.526086 1.127154 -0.688360
9.45814 10.37622 5.56168 -1.027834 0.521676 -0.593850
6.13841 11.33506 2.58789 -1.038703 0.287935 -1.084548
4.31143 11.72657 4.46882 -1.961152 0.596487 0.667511
17.09731 11.94762 5.42928 5.195236 2.013778 -2.348769
19.03110 10.04617 6.64610 0.166343 4.303618 1.134698
19.11120 14.26590 4.62060 -0.025873 1.384182 0.341205
20.40192 15.69365 6.53059 -0.147210 -0.506984 -1.451686
11.65500 9.24913 6.19299 1.858691 0.807122 -2.575365
10.58562 9.10787 8.95150 1.111392 0.029662 0.029120
10.40764 11.85571 2.24855 -2.532840 0.705773 2.602583
17.37425 7.40396 6.43218 2.850217 4.811452 7.683720
17.76588 7.74422 9.26980 8.215779 2.127276 7.560769
17.77345 5.13360 4.51826 -1.108248 1.246701 0.820721
6.45444 9.94175 5.98134 -0.064062 0.060384 0.177149
7.08430 11.52182 5.42284 -0.261456 -0.153946 -0.020705
8.03846 10.82571 2.52212 1.230381 -1.498687 0.659607
8.18523 7.35070 5.43472 -0.073219 0.130837 0.370129
9.29963 7.43466 4.09812 0.065366 0.162055 -0.171939
7.55508 7.57775 3.81358 -0.043664 -0.175495 -0.194107
3.62727 9.24079 2.90802 0.038423 -0.196497 -0.015627
3.94859 8.77221 4.60068 0.100502 0.043515 -0.183916
5.05041 8.21163 3.31562 -0.084723 -0.028516 -0.097424
5.50179 11.68527 1.90423 0.867087 -0.305596 0.642609
3.42153 11.47032 4.83985 1.285452 0.253495 -0.594577
11.50239 11.15515 4.34890 0.666529 0.708573 -1.785056
11.16650 11.91256 6.63361 0.075084 0.123842 0.050810
14.52298 9.36112 5.90026 -0.672247 0.171966 -1.245339
13.40201 7.67664 3.34048 -0.832730 0.958106 1.686871
10.55044 7.27115 7.04520 0.136530 -0.161394 0.764654
12.77820 7.72100 8.09379 -0.318292 0.249928 0.222286
9.70871 9.50279 8.66874 -0.894563 0.157131 -0.252108
11.06202 9.82921 9.50148 0.122125 -0.237642 -0.004060
13.92000 10.66246 4.45155 -0.956101 -2.376039 0.223881
9.07514 12.13467 3.48542 2.794510 -0.072323 -2.410827
19.21486 12.88577 8.02195 2.220833 2.624593 3.009384
21.14785 12.97827 6.98360 0.335789 0.592436 0.656507
17.84150 12.36007 4.46080 -3.214260 -1.556000 4.021922
18.18038 12.58387 10.61983 0.632160 -1.266804 -3.133617
20.21414 9.59492 9.32274 -0.515585 0.714604 0.128240
16.71615 11.99025 7.81203 1.700948 0.107605 0.577188
17.48935 16.57460 6.53941 0.398741 -0.442502 0.064986
17.60540 15.69177 8.08461 0.199488 -0.117395 -0.428349
16.51856 15.13863 6.80712 0.631305 -0.390859 -0.163552
19.08006 15.06764 4.02739 -0.025321 -0.889242 0.545440
20.37998 16.22950 7.30423 -0.024716 1.008761 1.250122
19.07138 8.38780 4.77088 0.154378 -0.178219 1.284073
20.02717 8.06769 7.11947 0.704877 -1.093636 0.698773
15.57899 5.85665 5.73209 -0.207505 -0.174020 0.166706
16.56831 7.34411 4.07379 -0.016268 -0.155905 -0.017670
15.49557 8.35389 8.55336 0.639091 -0.368925 -0.440579
16.12773 5.90190 8.35175 0.452557 1.139088 0.127335
17.81618 8.67489 9.70601 0.029446 -0.200270 -0.204577
18.54991 7.18671 9.70283 -1.074041 0.593677 -0.900995
18.51564 5.42299 3.89373 0.320925 -0.067885 -0.079874
18.03839 4.35435 5.10750 0.269417 -0.234627 0.064532
-----------------------------------------------------------------------------------
total drift: 0.010899 0.012575 0.022884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -342.1463710005 eV
energy without entropy= -342.0921106053 energy(sigma->0) = -342.12828420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 1.512 0.013 2.199
2 0.673 1.509 0.017 2.200
3 0.671 1.503 0.017 2.191
4 0.700 1.492 0.016 2.207
5 0.798 0.951 0.003 1.752
6 0.666 1.457 0.016 2.139
7 0.671 0.962 0.326 1.958
8 0.676 0.989 0.342 2.008
9 0.691 0.982 0.270 1.944
10 0.813 0.587 0.043 1.442
11 0.678 0.955 0.223 1.856
12 0.716 0.823 0.245 1.784
13 0.660 0.881 0.286 1.827
14 0.672 0.908 0.245 1.825
15 0.690 1.042 0.294 2.025
16 0.699 1.020 0.277 1.996
17 1.256 2.891 0.009 4.156
18 1.242 2.969 0.006 4.216
19 1.247 2.930 0.010 4.187
20 1.242 2.949 0.009 4.200
21 1.303 2.619 0.003 3.925
22 1.239 2.889 0.003 4.131
23 1.252 2.907 0.010 4.168
24 1.246 2.962 0.011 4.219
25 0.992 2.052 0.005 3.049
26 0.974 2.216 0.015 3.204
27 1.133 1.584 0.001 2.717
28 0.987 2.177 0.006 3.171
29 0.976 2.325 0.013 3.314
30 0.969 2.202 0.015 3.186
31 0.160 0.002 0.000 0.162
32 0.157 0.002 0.000 0.159
33 0.132 0.004 0.000 0.137
34 0.163 0.002 0.000 0.166
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.160 0.002 0.000 0.162
39 0.161 0.002 0.000 0.164
40 0.147 0.005 0.000 0.152
41 0.146 0.005 0.000 0.151
42 0.159 0.001 0.000 0.160
43 0.152 0.001 0.000 0.152
44 0.099 0.000 0.000 0.099
45 0.118 0.000 0.000 0.119
46 0.150 0.001 0.000 0.150
47 0.148 0.001 0.000 0.148
48 0.165 0.004 0.000 0.170
49 0.159 0.004 0.000 0.163
50 0.098 0.000 0.000 0.099
51 0.098 0.000 0.000 0.098
52 0.136 0.003 0.000 0.139
53 0.155 0.002 0.000 0.157
54 0.105 0.001 0.000 0.107
55 0.123 0.001 0.000 0.124
56 0.101 0.000 0.000 0.101
57 0.095 0.000 0.000 0.096
58 0.157 0.002 0.000 0.159
59 0.158 0.002 0.000 0.160
60 0.157 0.002 0.000 0.160
61 0.147 0.005 0.000 0.152
62 0.163 0.007 0.001 0.171
63 0.141 0.000 0.000 0.142
64 0.158 0.001 0.000 0.158
65 0.154 0.001 0.000 0.155
66 0.151 0.001 0.000 0.152
67 0.145 0.001 0.000 0.145
68 0.142 0.000 0.000 0.142
69 0.154 0.004 0.000 0.158
70 0.149 0.003 0.000 0.152
71 0.163 0.004 0.000 0.168
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.28 53.33 2.75 89.37
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 836.537
User time (sec): 739.792
System time (sec): 96.745
Elapsed time (sec): 837.590
Maximum memory used (kb): 1342700.
Average memory used (kb): N/A
Minor page faults: 465855
Major page faults: 0
Voluntary context switches: 15822