./iterations/neb0_image07_iter24_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 01:56:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.369 0.576 0.412- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.365 0.464 0.557- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.459 0.502 0.393- 37 1.09 39 1.10 38 1.11 8 1.89
4 0.623 0.617 0.351- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.589 0.522 0.504- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.634 0.722 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.346 0.549 0.522- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.431 0.586 0.408- 20 1.66 19 1.68 1 1.85 3 1.89
9 0.241 0.552 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.407 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.580 0.555 0.389- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.572 0.429 0.249- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.639 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.360 0.606 0.599- 33 0.98 7 1.66
18 0.292 0.548 0.515- 9 1.64 7 1.65
19 0.444 0.622 0.505- 40 0.97 8 1.68
20 0.443 0.638 0.326- 41 0.97 8 1.66
21 0.533 0.598 0.384- 54 0.99 12 1.66
22 0.579 0.490 0.322- 12 1.64 14 1.65
23 0.561 0.721 0.376- 61 0.97 13 1.69
24 0.643 0.755 0.318- 62 0.97 13 1.66
25 0.221 0.474 0.591- 9 1.74 10 1.75 11 1.76
26 0.216 0.428 0.405- 49 1.02 48 1.02 11 1.72
27 0.148 0.505 0.718- 51 1.02 50 1.02 10 1.73
28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.77
29 0.680 0.372 0.266- 69 1.02 70 1.02 16 1.72
30 0.517 0.252 0.228- 71 1.01 72 1.01 15 1.72
31 0.360 0.540 0.360- 1 1.10
32 0.354 0.625 0.395- 1 1.10
33 0.389 0.625 0.589- 17 0.98
34 0.357 0.426 0.508- 2 1.10
35 0.350 0.450 0.621- 2 1.10
36 0.402 0.463 0.567- 2 1.10
37 0.495 0.511 0.390- 3 1.09
38 0.450 0.478 0.329- 3 1.11
39 0.453 0.467 0.448- 3 1.10
40 0.475 0.635 0.513- 19 0.97
41 0.474 0.638 0.308- 20 0.97
42 0.239 0.597 0.637- 9 1.50
43 0.212 0.580 0.485- 9 1.49
44 0.192 0.393 0.713- 10 1.49
45 0.231 0.495 0.764- 10 1.49
46 0.265 0.370 0.521- 11 1.49
47 0.184 0.362 0.542- 11 1.49
48 0.243 0.442 0.369- 26 1.02
49 0.188 0.451 0.383- 26 1.02
50 0.148 0.554 0.733- 27 1.02
51 0.120 0.491 0.685- 27 1.02
52 0.657 0.599 0.369- 4 1.10
53 0.621 0.617 0.277- 4 1.11
54 0.537 0.647 0.379- 21 0.99
55 0.621 0.495 0.508- 5 1.10
56 0.563 0.487 0.523- 5 1.10
57 0.590 0.563 0.553- 5 1.10
58 0.628 0.775 0.523- 6 1.10
59 0.669 0.711 0.514- 6 1.10
60 0.615 0.692 0.553- 6 1.10
61 0.550 0.766 0.373- 23 0.97
62 0.661 0.790 0.343- 24 0.97
63 0.525 0.427 0.220- 14 1.49
64 0.602 0.445 0.171- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.504 0.333 0.359- 15 1.49
67 0.649 0.332 0.414- 16 1.49
68 0.643 0.254 0.289- 16 1.49
69 0.694 0.413 0.296- 29 1.02
70 0.683 0.375 0.198- 29 1.02
71 0.495 0.275 0.188- 30 1.01
72 0.535 0.216 0.194- 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)
0.369282730 0.576218660 0.411892100
0.365320610 0.464255460 0.557052130
0.458870260 0.501964840 0.393006900
0.623224790 0.617021080 0.350892670
0.589499140 0.521968460 0.503851810
0.633565270 0.722090510 0.505181050
0.346352950 0.549483630 0.522235700
0.430517560 0.585670070 0.407649390
0.241094270 0.552254270 0.556583650
0.198952770 0.465936010 0.698079670
0.221917490 0.406600840 0.515601740
0.580064500 0.555369210 0.388747210
0.615989160 0.705215260 0.387989430
0.572329170 0.429430640 0.248935360
0.541127400 0.294805400 0.315294870
0.639351540 0.325754770 0.317017520
0.359601490 0.606151530 0.598504520
0.291580160 0.547915850 0.515257570
0.444023770 0.621528150 0.505409820
0.442954370 0.638413740 0.325752180
0.532607170 0.598259460 0.383680280
0.578958860 0.490389220 0.321558210
0.561052540 0.721014420 0.376459960
0.643190770 0.754590400 0.317974650
0.221453620 0.474314260 0.590715680
0.215840370 0.427769530 0.405207720
0.148494620 0.504825650 0.718435660
0.584902910 0.351182830 0.291832340
0.680414940 0.371960790 0.265884610
0.517376550 0.251758830 0.228032610
0.359809000 0.540394340 0.359508470
0.354161470 0.624584210 0.394713250
0.389479000 0.624591460 0.588559440
0.356690650 0.425643410 0.507699410
0.349598550 0.450417530 0.620759500
0.401618530 0.463009150 0.566987170
0.494700830 0.510741670 0.390286450
0.449800340 0.478375570 0.328800990
0.452578320 0.466783190 0.448281950
0.474906790 0.634885310 0.513109690
0.474182220 0.638003210 0.308067750
0.239350360 0.596535650 0.636896580
0.212129960 0.580433510 0.484951330
0.192274580 0.392784880 0.712521650
0.230510740 0.495117870 0.764261490
0.265222540 0.369910890 0.521476350
0.184327490 0.361927970 0.542232270
0.242865770 0.442383900 0.369185270
0.187876160 0.451172310 0.383070980
0.147731020 0.554472250 0.733329770
0.120483160 0.491121350 0.684813180
0.656732150 0.598977110 0.369282230
0.620709480 0.617285960 0.277295670
0.537008450 0.647436470 0.379491960
0.621476530 0.494931380 0.507742440
0.562866360 0.486898080 0.523175820
0.589991850 0.562689090 0.553284970
0.628301810 0.774871390 0.523281620
0.669143630 0.710648810 0.514431640
0.614584680 0.691501000 0.552901090
0.550055700 0.766487360 0.373280090
0.661080110 0.790209670 0.342954050
0.524694220 0.427310580 0.220104170
0.601548940 0.445286300 0.171357590
0.561155360 0.244088520 0.376440140
0.504353540 0.332900040 0.358533930
0.648694890 0.331886550 0.414406780
0.643245600 0.254335370 0.288834240
0.693788580 0.412785650 0.296200620
0.683438800 0.374940700 0.198322950
0.495127870 0.274791270 0.187511880
0.534714550 0.216271530 0.194487800
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)
0.36928273 0.57621866 0.41189210
0.36532061 0.46425546 0.55705213
0.45887026 0.50196484 0.39300690
0.62322479 0.61702108 0.35089267
0.58949914 0.52196846 0.50385181
0.63356527 0.72209051 0.50518105
0.34635295 0.54948363 0.52223570
0.43051756 0.58567007 0.40764939
0.24109427 0.55225427 0.55658365
0.19895277 0.46593601 0.69807967
0.22191749 0.40660084 0.51560174
0.58006450 0.55536921 0.38874721
0.61598916 0.70521526 0.38798943
0.57232917 0.42943064 0.24893536
0.54112740 0.29480540 0.31529487
0.63935154 0.32575477 0.31701752
0.35960149 0.60615153 0.59850452
0.29158016 0.54791585 0.51525757
0.44402377 0.62152815 0.50540982
0.44295437 0.63841374 0.32575218
0.53260717 0.59825946 0.38368028
0.57895886 0.49038922 0.32155821
0.56105254 0.72101442 0.37645996
0.64319077 0.75459040 0.31797465
0.22145362 0.47431426 0.59071568
0.21584037 0.42776953 0.40520772
0.14849462 0.50482565 0.71843566
0.58490291 0.35118283 0.29183234
0.68041494 0.37196079 0.26588461
0.51737655 0.25175883 0.22803261
0.35980900 0.54039434 0.35950847
0.35416147 0.62458421 0.39471325
0.38947900 0.62459146 0.58855944
0.35669065 0.42564341 0.50769941
0.34959855 0.45041753 0.62075950
0.40161853 0.46300915 0.56698717
0.49470083 0.51074167 0.39028645
0.44980034 0.47837557 0.32880099
0.45257832 0.46678319 0.44828195
0.47490679 0.63488531 0.51310969
0.47418222 0.63800321 0.30806775
0.23935036 0.59653565 0.63689658
0.21212996 0.58043351 0.48495133
0.19227458 0.39278488 0.71252165
0.23051074 0.49511787 0.76426149
0.26522254 0.36991089 0.52147635
0.18432749 0.36192797 0.54223227
0.24286577 0.44238390 0.36918527
0.18787616 0.45117231 0.38307098
0.14773102 0.55447225 0.73332977
0.12048316 0.49112135 0.68481318
0.65673215 0.59897711 0.36928223
0.62070948 0.61728596 0.27729567
0.53700845 0.64743647 0.37949196
0.62147653 0.49493138 0.50774244
0.56286636 0.48689808 0.52317582
0.58999185 0.56268909 0.55328497
0.62830181 0.77487139 0.52328162
0.66914363 0.71064881 0.51443164
0.61458468 0.69150100 0.55290109
0.55005570 0.76648736 0.37328009
0.66108011 0.79020967 0.34295405
0.52469422 0.42731058 0.22010417
0.60154894 0.44528630 0.17135759
0.56115536 0.24408852 0.37644014
0.50435354 0.33290004 0.35853393
0.64869489 0.33188655 0.41440678
0.64324560 0.25433537 0.28883424
0.69378858 0.41278565 0.29620062
0.68343880 0.37494070 0.19832295
0.49512787 0.27479127 0.18751188
0.53471455 0.21627153 0.19448780
position of ions in cartesian coordinates (Angst):
11.07848190 11.52437320 6.17838150
10.95961830 9.28510920 8.35578195
13.76610780 10.03929680 5.89510350
18.69674370 12.34042160 5.26339005
17.68497420 10.43936920 7.55777715
19.00695810 14.44181020 7.57771575
10.39058850 10.98967260 7.83353550
12.91552680 11.71340140 6.11474085
7.23282810 11.04508540 8.34875475
5.96858310 9.31872020 10.47119505
6.65752470 8.13201680 7.73402610
17.40193500 11.10738420 5.83120815
18.47967480 14.10430520 5.81984145
17.16987510 8.58861280 3.73403040
16.23382200 5.89610800 4.72942305
19.18054620 6.51509540 4.75526280
10.78804470 12.12303060 8.97756780
8.74740480 10.95831700 7.72886355
13.32071310 12.43056300 7.58114730
13.28863110 12.76827480 4.88628270
15.97821510 11.96518920 5.75520420
17.36876580 9.80778440 4.82337315
16.83157620 14.42028840 5.64689940
19.29572310 15.09180800 4.76961975
6.64360860 9.48628520 8.86073520
6.47521110 8.55539060 6.07811580
4.45483860 10.09651300 10.77653490
17.54708730 7.02365660 4.37748510
20.41244820 7.43921580 3.98826915
15.52129650 5.03517660 3.42048915
10.79427000 10.80788680 5.39262705
10.62484410 12.49168420 5.92069875
11.68437000 12.49182920 8.82839160
10.70071950 8.51286820 7.61549115
10.48795650 9.00835060 9.31139250
12.04855590 9.26018300 8.50480755
14.84102490 10.21483340 5.85429675
13.49401020 9.56751140 4.93201485
13.57734960 9.33566380 6.72422925
14.24720370 12.69770620 7.69664535
14.22546660 12.76006420 4.62101625
7.18051080 11.93071300 9.55344870
6.36389880 11.60867020 7.27426995
5.76823740 7.85569760 10.68782475
6.91532220 9.90235740 11.46392235
7.95667620 7.39821780 7.82214525
5.52982470 7.23855940 8.13348405
7.28597310 8.84767800 5.53777905
5.63628480 9.02344620 5.74606470
4.43193060 11.08944500 10.99994655
3.61449480 9.82242700 10.27219770
19.70196450 11.97954220 5.53923345
18.62128440 12.34571920 4.15943505
16.11025350 12.94872940 5.69237940
18.64429590 9.89862760 7.61613660
16.88599080 9.73796160 7.84763730
17.69975550 11.25378180 8.29927455
18.84905430 15.49742780 7.84922430
20.07430890 14.21297620 7.71647460
18.43754040 13.83002000 8.29351635
16.50167100 15.32974720 5.59920135
19.83240330 15.80419340 5.14431075
15.74082660 8.54621160 3.30156255
18.04646820 8.90572600 2.57036385
16.83466080 4.88177040 5.64660210
15.13060620 6.65800080 5.37800895
19.46084670 6.63773100 6.21610170
19.29736800 5.08670740 4.33251360
20.81365740 8.25571300 4.44300930
20.50316400 7.49881400 2.97484425
14.85383610 5.49582540 2.81267820
16.04143650 4.32543060 2.91731700
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2394
Maximum index for augmentation-charges 4251 (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 : 306
total energy-change (2. order) : 0.1629351E+04 (-0.4227587E+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 = 16488.67311220
-Hartree energ DENC = -22004.23973765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36968341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02273029
eigenvalues EBANDS = -925.32475162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1629.35098882 eV
energy without entropy = 1629.32825853 energy(sigma->0) = 1629.34341206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326046E+04 (-0.1248098E+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 = 16488.67311220
-Hartree energ DENC = -22004.23973765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36968341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.07065204
eigenvalues EBANDS = -2251.27714581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.30521231 eV
energy without entropy = 303.37586434 energy(sigma->0) = 303.32876298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6583988E+03 (-0.6514374E+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 = 16488.67311220
-Hartree energ DENC = -22004.23973765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36968341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01827134
eigenvalues EBANDS = -2909.76489994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.09361845 eV
energy without entropy = -355.11188979 energy(sigma->0) = -355.09970890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7783261E+02 (-0.7754902E+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 = 16488.67311220
-Hartree energ DENC = -22004.23973765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36968341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03382769
eigenvalues EBANDS = -2987.61306927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92623142 eV
energy without entropy = -432.96005911 energy(sigma->0) = -432.93750732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1770796E+01 (-0.1767563E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2918074 magnetization
Broyden mixing:
rms(total) = 0.42579E+01 rms(broyden)= 0.42553E+01
rms(prec ) = 0.44172E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22004.23973765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36968341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03412302
eigenvalues EBANDS = -2989.38416090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.69702773 eV
energy without entropy = -434.73115075 energy(sigma->0) = -434.70840207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4578913E+02 (-0.1478460E+02)
number of electron 184.0000051 magnetization
augmentation part 6.4164041 magnetization
Broyden mixing:
rms(total) = 0.20766E+01 rms(broyden)= 0.20759E+01
rms(prec ) = 0.21145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22428.81681387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.57454364
PAW double counting = 10127.10099748 -9981.61326830
entropy T*S EENTRO = 0.04377748
eigenvalues EBANDS = -2539.11195008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90789585 eV
energy without entropy = -388.95167333 energy(sigma->0) = -388.92248835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3490686E+01 (-0.1252062E+01)
number of electron 184.0000051 magnetization
augmentation part 6.1171062 magnetization
Broyden mixing:
rms(total) = 0.10350E+01 rms(broyden)= 0.10347E+01
rms(prec ) = 0.10598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
1.2932 1.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22570.36437404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80149295
PAW double counting = 15057.03088408 -14912.29986966
entropy T*S EENTRO = 0.04599895
eigenvalues EBANDS = -2401.54616028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41721021 eV
energy without entropy = -385.46320915 energy(sigma->0) = -385.43254319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1440469E+01 (-0.1847835E+00)
number of electron 184.0000051 magnetization
augmentation part 6.2163040 magnetization
Broyden mixing:
rms(total) = 0.41661E+00 rms(broyden)= 0.41657E+00
rms(prec ) = 0.43540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
2.3172 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22642.62419899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.74419112
PAW double counting = 17274.78407108 -17130.26868125
entropy T*S EENTRO = 0.04602867
eigenvalues EBANDS = -2331.57296985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97674142 eV
energy without entropy = -384.02277009 energy(sigma->0) = -383.99208431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5380323E+00 (-0.9281563E-01)
number of electron 184.0000049 magnetization
augmentation part 6.1811389 magnetization
Broyden mixing:
rms(total) = 0.13826E+00 rms(broyden)= 0.13802E+00
rms(prec ) = 0.16025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.3116 1.0685 1.0685 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22728.67841133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07303295
PAW double counting = 18989.91092056 -18845.72036960
entropy T*S EENTRO = 0.04920512
eigenvalues EBANDS = -2248.98790462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43870913 eV
energy without entropy = -383.48791425 energy(sigma->0) = -383.45511084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5156910E-01 (-0.5011229E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1775801 magnetization
Broyden mixing:
rms(total) = 0.84087E-01 rms(broyden)= 0.83822E-01
rms(prec ) = 0.10122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
2.2579 1.3987 1.0379 1.0379 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22739.68348346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32463291
PAW double counting = 19005.27682661 -18861.05254108
entropy T*S EENTRO = 0.04109623
eigenvalues EBANDS = -2238.20848904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38714003 eV
energy without entropy = -383.42823626 energy(sigma->0) = -383.40083878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2912928E-01 (-0.7197668E-02)
number of electron 184.0000051 magnetization
augmentation part 6.1731674 magnetization
Broyden mixing:
rms(total) = 0.76325E-01 rms(broyden)= 0.76188E-01
rms(prec ) = 0.91376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.1904 1.6780 1.0630 1.0630 0.5107 0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22755.71000434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62015879
PAW double counting = 19002.61912937 -18858.33345574
entropy T*S EENTRO = 0.04505839
eigenvalues EBANDS = -2222.51371502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35801075 eV
energy without entropy = -383.40306915 energy(sigma->0) = -383.37303022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1986844E-01 (-0.7633406E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1728115 magnetization
Broyden mixing:
rms(total) = 0.66959E-01 rms(broyden)= 0.66727E-01
rms(prec ) = 0.80932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.2247 2.2247 1.1027 1.1027 0.8638 0.6135 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22765.67250257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79161828
PAW double counting = 18995.54480126 -18851.22832773
entropy T*S EENTRO = 0.04636450
eigenvalues EBANDS = -2212.73491385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33814231 eV
energy without entropy = -383.38450681 energy(sigma->0) = -383.35359715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2285961E-01 (-0.8223097E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1706036 magnetization
Broyden mixing:
rms(total) = 0.47430E-01 rms(broyden)= 0.47201E-01
rms(prec ) = 0.58189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.6021 2.6021 1.1219 1.1219 1.0176 0.6252 0.6252 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22784.67828224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11755207
PAW double counting = 18989.14740741 -18844.78512326
entropy T*S EENTRO = 0.05056030
eigenvalues EBANDS = -2194.08221478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31528271 eV
energy without entropy = -383.36584300 energy(sigma->0) = -383.33213614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.5305452E-02 (-0.2003460E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1703107 magnetization
Broyden mixing:
rms(total) = 0.33722E-01 rms(broyden)= 0.33495E-01
rms(prec ) = 0.41949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.6922 2.6922 1.0974 1.0974 0.9723 0.8625 0.5648 0.5648 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22800.18289075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35277394
PAW double counting = 18978.07754507 -18833.68098820
entropy T*S EENTRO = 0.05481085
eigenvalues EBANDS = -2178.84604596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30997725 eV
energy without entropy = -383.36478810 energy(sigma->0) = -383.32824754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1927962E-02 (-0.1051463E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1686267 magnetization
Broyden mixing:
rms(total) = 0.23345E-01 rms(broyden)= 0.23248E-01
rms(prec ) = 0.30172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
3.0992 2.5146 1.1227 1.1227 1.0388 0.9057 0.9057 0.5170 0.5170 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22805.95088099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41732753
PAW double counting = 18968.25661995 -18823.85659425
entropy T*S EENTRO = 0.05709960
eigenvalues EBANDS = -2173.15029485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31190522 eV
energy without entropy = -383.36900482 energy(sigma->0) = -383.33093842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5201709E-02 (-0.4462661E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1686722 magnetization
Broyden mixing:
rms(total) = 0.17473E-01 rms(broyden)= 0.17411E-01
rms(prec ) = 0.23881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
3.1289 2.5099 1.1795 1.1795 1.0568 1.0568 1.0158 0.7400 0.5197 0.5197
0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22813.65304139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48582210
PAW double counting = 18958.84479904 -18814.43665659
entropy T*S EENTRO = 0.06295797
eigenvalues EBANDS = -2165.53580586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31710692 eV
energy without entropy = -383.38006490 energy(sigma->0) = -383.33809292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.7291453E-02 (-0.5837625E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1677644 magnetization
Broyden mixing:
rms(total) = 0.18018E-01 rms(broyden)= 0.17961E-01
rms(prec ) = 0.22615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
3.2887 2.4708 1.1662 1.1662 1.2186 1.1232 1.1232 0.7069 0.7069 0.5051
0.5051 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22820.08805023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52808684
PAW double counting = 18956.67921400 -18812.27290293
entropy T*S EENTRO = 0.06526709
eigenvalues EBANDS = -2159.15083095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32439838 eV
energy without entropy = -383.38966547 energy(sigma->0) = -383.34615408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1437911E-02 (-0.5649178E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1675339 magnetization
Broyden mixing:
rms(total) = 0.13851E-01 rms(broyden)= 0.13795E-01
rms(prec ) = 0.18137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
3.5100 2.5097 1.4727 1.4727 1.1356 1.1356 1.1019 0.7136 0.6291 0.5912
0.5912 0.3202 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22822.02490746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54432441
PAW double counting = 18955.47187397 -18811.06351570
entropy T*S EENTRO = 0.06650277
eigenvalues EBANDS = -2157.23493208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32583629 eV
energy without entropy = -383.39233906 energy(sigma->0) = -383.34800388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8891035E-02 (-0.1563033E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1661296 magnetization
Broyden mixing:
rms(total) = 0.26061E-01 rms(broyden)= 0.25969E-01
rms(prec ) = 0.28736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
3.7348 2.4832 1.5428 1.5428 0.9930 0.9930 0.9594 0.9594 0.7079 0.7079
0.5140 0.5140 0.3194 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22827.70596311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56832293
PAW double counting = 18948.78966220 -18804.37906855
entropy T*S EENTRO = 0.06417257
eigenvalues EBANDS = -2151.58667117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33472732 eV
energy without entropy = -383.39889990 energy(sigma->0) = -383.35611818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1182438E-03 (-0.3899981E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1663716 magnetization
Broyden mixing:
rms(total) = 0.21934E-01 rms(broyden)= 0.21911E-01
rms(prec ) = 0.25020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
4.1733 2.5070 1.9457 1.0409 1.0409 1.4467 1.0455 1.0455 0.9200 0.9200
0.5160 0.5160 0.3203 0.3877 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22828.44888318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57545922
PAW double counting = 18948.11472611 -18803.70288447
entropy T*S EENTRO = 0.06427366
eigenvalues EBANDS = -2150.85235471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33484557 eV
energy without entropy = -383.39911923 energy(sigma->0) = -383.35627012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5605050E-02 (-0.4178612E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1673470 magnetization
Broyden mixing:
rms(total) = 0.19790E-01 rms(broyden)= 0.19773E-01
rms(prec ) = 0.22430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
4.8334 2.5593 2.2917 1.1315 1.1315 1.1086 1.0968 1.0968 0.8336 0.8336
0.5419 0.5419 0.3203 0.5360 0.5077 0.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22831.05330299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58147392
PAW double counting = 18944.88586588 -18800.47036057
entropy T*S EENTRO = 0.06501159
eigenvalues EBANDS = -2148.26395624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34045062 eV
energy without entropy = -383.40546220 energy(sigma->0) = -383.36212115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3948876E-02 (-0.8863057E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1668326 magnetization
Broyden mixing:
rms(total) = 0.97164E-02 rms(broyden)= 0.96376E-02
rms(prec ) = 0.10670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
5.6039 2.7347 2.3964 1.2709 1.2709 1.2245 1.0655 1.0655 0.8090 0.8090
0.6766 0.6766 0.5270 0.5270 0.3203 0.4648 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22832.86448676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58693051
PAW double counting = 18944.15808371 -18799.74329306
entropy T*S EENTRO = 0.06560987
eigenvalues EBANDS = -2146.46206156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34439949 eV
energy without entropy = -383.41000936 energy(sigma->0) = -383.36626945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4149154E-02 (-0.1439739E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1662948 magnetization
Broyden mixing:
rms(total) = 0.55978E-02 rms(broyden)= 0.55770E-02
rms(prec ) = 0.63238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
5.8028 2.8740 2.4106 1.3475 1.3475 1.2012 0.8149 0.8149 1.0499 1.0499
0.9145 0.9145 0.5951 0.5316 0.5316 0.3203 0.4742 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22834.35234301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58761236
PAW double counting = 18944.07856447 -18799.66332739
entropy T*S EENTRO = 0.06507736
eigenvalues EBANDS = -2144.97895025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34854865 eV
energy without entropy = -383.41362601 energy(sigma->0) = -383.37024110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3813213E-02 (-0.3863121E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1664722 magnetization
Broyden mixing:
rms(total) = 0.33348E-02 rms(broyden)= 0.33306E-02
rms(prec ) = 0.40055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
6.7595 3.1462 2.4210 1.2983 1.2983 1.2797 1.2797 0.8129 0.8129 1.1782
0.9750 0.9750 0.7472 0.7472 0.5310 0.5310 0.3203 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22834.75584164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57930179
PAW double counting = 18945.52508208 -18801.10934279
entropy T*S EENTRO = 0.06517444
eigenvalues EBANDS = -2144.57155354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35236186 eV
energy without entropy = -383.41753630 energy(sigma->0) = -383.37408667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3902857E-02 (-0.2532950E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1665506 magnetization
Broyden mixing:
rms(total) = 0.29236E-02 rms(broyden)= 0.29162E-02
rms(prec ) = 0.33939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
6.8615 3.0919 2.3804 1.3056 1.3056 1.2960 1.2960 1.3021 0.8122 0.8122
1.0054 1.0054 0.9117 0.9117 0.5308 0.5308 0.5934 0.3203 0.4781 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.50730192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57460434
PAW double counting = 18946.76905560 -18802.35232479
entropy T*S EENTRO = 0.06518174
eigenvalues EBANDS = -2143.82029749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35626472 eV
energy without entropy = -383.42144646 energy(sigma->0) = -383.37799196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1197524E-02 (-0.8274337E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1665182 magnetization
Broyden mixing:
rms(total) = 0.15069E-02 rms(broyden)= 0.14935E-02
rms(prec ) = 0.17993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
7.2671 3.3388 2.1526 2.1526 1.4909 1.4909 0.8129 0.8129 1.1563 1.1563
1.0089 1.0089 1.0068 0.8026 0.8026 0.5318 0.5318 0.3203 0.5886 0.4773
0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.59961279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57350136
PAW double counting = 18946.91745896 -18802.50051467
entropy T*S EENTRO = 0.06538911
eigenvalues EBANDS = -2143.72850199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35746224 eV
energy without entropy = -383.42285135 energy(sigma->0) = -383.37925861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1686140E-02 (-0.1646739E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1663699 magnetization
Broyden mixing:
rms(total) = 0.19634E-02 rms(broyden)= 0.19597E-02
rms(prec ) = 0.22560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
7.6391 3.8186 2.4664 2.4664 1.4835 1.4835 0.8120 0.8120 1.0696 1.0696
1.1017 1.1017 0.9942 0.8904 0.8904 0.7801 0.5317 0.5317 0.6077 0.3203
0.4771 0.4771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.85765203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57072839
PAW double counting = 18947.36401762 -18802.94724201
entropy T*S EENTRO = 0.06525486
eigenvalues EBANDS = -2143.46907300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35914838 eV
energy without entropy = -383.42440325 energy(sigma->0) = -383.38090000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8529670E-03 (-0.6777610E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1663517 magnetization
Broyden mixing:
rms(total) = 0.14352E-02 rms(broyden)= 0.14340E-02
rms(prec ) = 0.15966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
7.7980 3.9694 2.4775 2.4775 1.4797 1.4797 1.1441 1.1441 0.8090 0.8090
0.9931 0.9931 1.0920 1.0920 0.9891 0.7559 0.7559 0.5316 0.5316 0.3203
0.5645 0.4775 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.88824985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56893171
PAW double counting = 18947.80379675 -18803.38709052
entropy T*S EENTRO = 0.06533860
eigenvalues EBANDS = -2143.43754584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36000135 eV
energy without entropy = -383.42533995 energy(sigma->0) = -383.38178088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2695657E-03 (-0.1876529E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1663533 magnetization
Broyden mixing:
rms(total) = 0.75239E-03 rms(broyden)= 0.75069E-03
rms(prec ) = 0.86419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
8.0684 4.5494 2.5771 2.5771 1.3663 1.3663 1.3525 1.3525 0.8100 0.8100
1.0754 1.0754 1.1314 1.0535 1.0535 0.8388 0.8388 0.8075 0.3203 0.5316
0.5316 0.5867 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.91660980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56872544
PAW double counting = 18947.52060772 -18803.10391193
entropy T*S EENTRO = 0.06535233
eigenvalues EBANDS = -2143.40925247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36027091 eV
energy without entropy = -383.42562324 energy(sigma->0) = -383.38205502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3018322E-03 (-0.2630676E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1663969 magnetization
Broyden mixing:
rms(total) = 0.69925E-03 rms(broyden)= 0.69546E-03
rms(prec ) = 0.78213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
8.1916 4.9520 2.5686 2.5686 1.6279 1.6279 1.1651 1.1651 1.2177 1.2177
0.8096 0.8096 1.1770 1.0670 1.0670 0.8827 0.8827 0.7844 0.7844 0.3203
0.5316 0.5316 0.5876 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.90981609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56803426
PAW double counting = 18947.28803092 -18802.87131843
entropy T*S EENTRO = 0.06537016
eigenvalues EBANDS = -2143.41569136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36057275 eV
energy without entropy = -383.42594291 energy(sigma->0) = -383.38236280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1298079E-03 (-0.9534184E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1663712 magnetization
Broyden mixing:
rms(total) = 0.41820E-03 rms(broyden)= 0.41691E-03
rms(prec ) = 0.47342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
8.4166 5.0827 2.6210 2.6210 2.0177 1.5539 1.5539 1.1560 1.1560 0.8097
0.8097 1.2684 1.0401 1.0401 1.0103 1.0103 0.9692 0.8524 0.8524 0.7420
0.3203 0.5316 0.5316 0.5857 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.94460674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56813074
PAW double counting = 18947.14645400 -18802.72977086
entropy T*S EENTRO = 0.06532699
eigenvalues EBANDS = -2143.38105448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36070255 eV
energy without entropy = -383.42602954 energy(sigma->0) = -383.38247822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8541337E-04 (-0.3577140E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1663741 magnetization
Broyden mixing:
rms(total) = 0.15287E-03 rms(broyden)= 0.15136E-03
rms(prec ) = 0.18438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
8.4587 5.4667 2.9646 2.6557 2.0503 1.5574 1.5574 1.1957 1.1957 0.8097
0.8097 1.1252 1.1252 1.1434 1.1434 1.0826 0.9181 0.9181 0.8678 0.8046
0.8046 0.3203 0.5316 0.5316 0.5854 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.95798056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56810103
PAW double counting = 18947.01095449 -18802.59423985
entropy T*S EENTRO = 0.06533639
eigenvalues EBANDS = -2143.36777726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36078797 eV
energy without entropy = -383.42612436 energy(sigma->0) = -383.38256677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5256416E-04 (-0.3628098E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1663868 magnetization
Broyden mixing:
rms(total) = 0.32304E-03 rms(broyden)= 0.32212E-03
rms(prec ) = 0.36244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
8.6210 5.7571 3.3186 2.5336 2.1305 2.1305 1.5362 1.5362 1.1497 1.1497
0.8097 0.8097 1.1878 1.1878 1.0450 1.0450 0.9855 0.9855 0.8236 0.8236
0.8378 0.8378 0.3203 0.5316 0.5316 0.5858 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.95411212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56812402
PAW double counting = 18946.95654612 -18802.53980349
entropy T*S EENTRO = 0.06536531
eigenvalues EBANDS = -2143.37177816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36084053 eV
energy without entropy = -383.42620584 energy(sigma->0) = -383.38262897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3043581E-04 (-0.2184534E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1663806 magnetization
Broyden mixing:
rms(total) = 0.21993E-03 rms(broyden)= 0.21966E-03
rms(prec ) = 0.24414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
8.8026 5.9805 3.6476 2.5232 2.4309 2.4309 1.5179 1.5179 1.1532 1.1532
0.8097 0.8097 1.0829 1.0829 1.2392 0.9306 0.9306 0.9665 0.9665 0.9838
0.8570 0.8118 0.8118 0.3203 0.5316 0.5316 0.5855 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.96836887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56820705
PAW double counting = 18947.01537830 -18802.59862815
entropy T*S EENTRO = 0.06535121
eigenvalues EBANDS = -2143.35762830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36087097 eV
energy without entropy = -383.42622217 energy(sigma->0) = -383.38265470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1430886E-04 (-0.1147179E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1663743 magnetization
Broyden mixing:
rms(total) = 0.12372E-03 rms(broyden)= 0.12249E-03
rms(prec ) = 0.13852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
8.8233 6.1736 3.8581 2.5566 2.5566 2.1607 1.4684 1.4684 1.1613 1.1613
1.3520 1.1556 1.1556 0.8097 0.8097 1.0143 1.0143 1.0121 1.0121 0.9846
0.8484 0.8484 0.8110 0.8110 0.3203 0.5316 0.5316 0.5855 0.4774 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.97246313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56820643
PAW double counting = 18947.06887093 -18802.65212853
entropy T*S EENTRO = 0.06533180
eigenvalues EBANDS = -2143.35352056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36088528 eV
energy without entropy = -383.42621707 energy(sigma->0) = -383.38266254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5498048E-05 (-0.4578845E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1663743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16488.67311220
-Hartree energ DENC = -22835.96821585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56819747
PAW double counting = 18947.06878890 -18802.65205139
entropy T*S EENTRO = 0.06533464
eigenvalues EBANDS = -2143.35776234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36089077 eV
energy without entropy = -383.42622541 energy(sigma->0) = -383.38266899
--------------------------------------------------------------------------------------------------------
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 -57.0611 2 -57.1577 3 -57.1124 4 -57.9845 5 -57.8532
6 -58.3576 7 -92.7720 8 -92.8220 9 -93.1684 10 -93.0264
11 -92.9991 12 -93.5538 13 -93.9697 14 -93.3659 15 -93.0499
16 -93.0222 17 -79.0238 18 -79.6860 19 -79.7943 20 -79.4655
21 -79.8982 22 -80.0804 23 -81.0624 24 -80.6152 25 -72.2122
26 -72.3999 27 -72.5655 28 -72.0972 29 -72.4528 30 -72.5211
31 -41.2521 32 -41.1693 33 -43.1305 34 -40.9853 35 -40.9578
36 -41.0126 37 -40.9581 38 -40.9345 39 -40.9591 40 -44.1424
41 -43.7733 42 -39.9185 43 -39.8314 44 -40.0288 45 -40.0125
46 -39.9363 47 -40.0159 48 -43.0847 49 -43.1196 50 -43.2212
51 -43.2469 52 -42.0752 53 -42.0246 54 -43.7599 55 -41.6193
56 -41.5682 57 -41.6700 58 -42.1741 59 -42.1466 60 -42.1277
61 -45.3494 62 -45.0524 63 -40.1242 64 -40.0611 65 -40.1037
66 -40.0683 67 -39.9815 68 -39.9458 69 -43.2094 70 -43.1615
71 -43.2493 72 -43.2642
E-fermi : -5.4091 XC(G=0): -1.0248 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5829 2.00000
2 -24.9455 2.00000
3 -24.4812 2.00000
4 -24.2921 2.00000
5 -23.9529 2.00000
6 -23.9103 2.00000
7 -23.7174 2.00000
8 -23.3083 2.00000
9 -20.7261 2.00000
10 -20.7248 2.00000
11 -20.5642 2.00000
12 -20.5426 2.00000
13 -19.7608 2.00000
14 -19.7425 2.00000
15 -17.6344 2.00000
16 -17.1107 2.00000
17 -16.7093 2.00000
18 -16.6819 2.00000
19 -16.1473 2.00000
20 -15.8721 2.00000
21 -14.2514 2.00000
22 -13.7987 2.00000
23 -13.5080 2.00000
24 -13.1505 2.00000
25 -12.9584 2.00000
26 -12.9427 2.00000
27 -12.7329 2.00000
28 -12.5925 2.00000
29 -12.2433 2.00000
30 -12.0919 2.00000
31 -11.6954 2.00000
32 -11.6683 2.00000
33 -11.6502 2.00000
34 -11.6027 2.00000
35 -11.5111 2.00000
36 -11.4153 2.00000
37 -10.9135 2.00000
38 -10.5852 2.00000
39 -10.4795 2.00000
40 -10.4084 2.00000
41 -10.2005 2.00000
42 -10.1179 2.00000
43 -9.8541 2.00000
44 -9.8060 2.00000
45 -9.7865 2.00000
46 -9.7065 2.00000
47 -9.6101 2.00000
48 -9.5452 2.00000
49 -9.4736 2.00000
50 -9.4336 2.00000
51 -9.2865 2.00000
52 -9.1947 2.00000
53 -9.1588 2.00000
54 -9.0388 2.00000
55 -8.9354 2.00000
56 -8.8589 2.00000
57 -8.7779 2.00000
58 -8.7417 2.00000
59 -8.6019 2.00000
60 -8.5466 2.00000
61 -8.5000 2.00000
62 -8.4684 2.00000
63 -8.4338 2.00000
64 -8.3148 2.00000
65 -8.1969 2.00000
66 -8.1833 2.00000
67 -8.0221 2.00000
68 -7.8609 2.00000
69 -7.7391 2.00000
70 -7.6086 2.00000
71 -7.5742 2.00000
72 -7.4691 2.00000
73 -7.4505 2.00000
74 -7.3198 2.00000
75 -7.2945 2.00000
76 -7.2551 2.00000
77 -7.1553 2.00000
78 -7.1215 2.00000
79 -6.9701 2.00000
80 -6.8494 2.00000
81 -6.7372 2.00000
82 -6.5370 2.00000
83 -6.3920 2.00000
84 -6.3580 2.00000
85 -6.2667 2.00000
86 -6.2156 2.00000
87 -6.1327 2.00000
88 -5.6366 2.06830
89 -5.6208 2.06038
90 -5.6058 2.04676
91 -5.5693 1.98069
92 -5.5299 1.84386
93 -1.0900 -0.00000
94 -0.5630 -0.00000
95 -0.4544 -0.00000
96 -0.3882 -0.00000
97 -0.3350 -0.00000
98 -0.2295 -0.00000
99 -0.1222 -0.00000
100 0.1086 0.00000
101 0.1586 0.00000
102 0.1674 0.00000
103 0.2068 0.00000
104 0.2950 0.00000
105 0.3542 0.00000
106 0.4010 0.00000
107 0.4113 0.00000
108 0.4723 0.00000
109 0.4859 0.00000
110 0.5128 0.00000
111 0.5617 0.00000
112 0.5818 0.00000
113 0.6360 0.00000
114 0.6608 0.00000
115 0.7220 0.00000
116 0.7398 0.00000
117 0.7601 0.00000
118 0.7820 0.00000
119 0.8219 0.00000
120 0.8891 0.00000
121 0.8924 0.00000
122 0.9424 0.00000
123 0.9547 0.00000
124 0.9589 0.00000
125 1.0032 0.00000
126 1.0359 0.00000
127 1.0727 0.00000
128 1.0796 0.00000
129 1.1112 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
10.149 13.495 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.495 17.943 0.001 -0.004 -0.002 -0.002 0.013 0.006
0.001 0.001 -4.289 -0.002 0.001 8.391 0.004 -0.002
-0.003 -0.004 -0.002 -4.284 -0.002 0.004 8.383 0.004
-0.001 -0.002 0.001 -0.002 -4.282 -0.002 0.004 8.379
-0.002 -0.002 8.391 0.004 -0.002 -18.552 -0.008 0.005
0.010 0.013 0.004 8.383 0.004 -0.008 -18.536 -0.007
0.005 0.006 -0.002 0.004 8.379 0.005 -0.007 -18.528
total augmentation occupancy for first ion, spin component: 1
7.374 -3.142 0.057 -0.173 -0.088 0.008 -0.027 -0.014
-3.142 1.365 -0.041 0.139 0.071 -0.004 0.015 0.008
0.057 -0.041 1.602 -0.004 -0.001 0.141 0.004 -0.003
-0.173 0.139 -0.004 1.605 -0.012 0.004 0.131 0.003
-0.088 0.071 -0.001 -0.012 1.619 -0.003 0.003 0.127
0.008 -0.004 0.141 0.004 -0.003 0.013 0.001 -0.000
-0.027 0.015 0.004 0.131 0.003 0.001 0.011 0.000
-0.014 0.008 -0.003 0.003 0.127 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4527.34552 5921.78081 6039.53443 1561.37920 980.60033 -2203.41104
Hartree 6275.40918 7983.89807 8576.65252 1297.91131 811.86525 -2020.34025
E(xc) -723.26593 -723.95359 -725.30080 0.73570 0.41204 -0.21161
Local -12737.46697-15882.88183-16651.47750 -2833.29584 -1764.92121 4227.73884
n-local -66.33070 -62.57811 -66.64336 0.69399 0.20528 0.43574
augment 8.37460 9.75234 13.55205 -1.34889 -1.11406 -0.06091
Kinetic 2695.87721 2729.13634 2789.08509 -23.73461 -27.50184 -4.30232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2943441 -12.0832107 -11.8348248 2.3408635 -0.4542083 -0.1515530
in kB -1.2985370 -2.1510496 -2.1068320 0.4167198 -0.0808580 -0.0269794
external PRESSURE = -1.8521395 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
-----------------------------------------------------------------------------------------------
0.123E+03 -.355E+02 0.113E+03 -.121E+03 0.349E+02 -.110E+03 -.155E+01 0.580E+00 -.300E+01 0.668E-04 0.466E-05 0.212E-03
0.432E+01 0.154E+03 -.789E+02 -.543E+01 -.151E+03 0.780E+02 0.105E+01 -.302E+01 0.911E+00 0.205E-03 0.271E-03 -.187E-04
0.447E+02 0.134E+03 0.300E+02 -.459E+02 -.132E+03 -.295E+02 0.106E+01 -.260E+01 -.527E+00 -.107E-03 0.843E-04 0.731E-04
-.200E+03 -.148E+02 0.569E+02 0.197E+03 0.148E+02 -.547E+02 0.256E+01 -.887E-01 -.217E+01 -.914E-04 -.213E-04 -.198E-04
-.113E+03 0.625E+02 -.176E+03 0.113E+03 -.617E+02 0.173E+03 0.664E+00 -.702E+00 0.269E+01 -.454E-04 -.270E-04 0.270E-04
-.132E+03 -.981E+02 -.141E+03 0.131E+03 0.974E+02 0.138E+03 0.930E+00 0.668E+00 0.260E+01 -.799E-04 -.922E-04 -.404E-05
0.380E+02 0.253E+02 -.375E+01 -.343E+02 -.263E+02 0.340E+01 -.348E+01 0.107E+01 0.496E+00 0.419E-03 0.215E-03 0.123E-03
0.754E+02 0.126E+02 0.485E+02 -.769E+02 -.155E+02 -.496E+02 0.181E+01 0.250E+01 0.106E+01 -.216E-03 -.176E-04 0.107E-03
0.176E+03 -.140E+03 -.228E+02 -.178E+03 0.142E+03 0.237E+02 0.234E+01 -.207E+01 -.932E+00 0.460E-03 0.594E-03 -.150E-03
0.636E+02 0.704E+02 -.137E+03 -.631E+02 -.714E+02 0.140E+03 -.412E+00 0.937E+00 -.229E+01 0.584E-04 -.344E-04 0.465E-03
0.920E+02 0.178E+03 0.810E+00 -.919E+02 -.180E+03 -.188E+01 -.716E-01 0.215E+01 0.108E+01 0.210E-03 -.339E-03 -.238E-04
-.139E+03 0.125E+02 -.447E+02 0.140E+03 -.102E+02 0.476E+02 -.189E+01 -.243E+01 -.294E+01 -.202E-04 -.228E-04 -.374E-05
-.140E+03 -.778E+02 -.327E+02 0.143E+03 0.764E+02 0.349E+02 -.288E+01 0.137E+01 -.222E+01 -.891E-04 -.906E-04 -.285E-04
-.113E+02 0.442E+02 0.187E+03 0.101E+02 -.457E+02 -.191E+03 0.123E+01 0.150E+01 0.377E+01 -.138E-04 -.605E-04 0.111E-04
0.369E+02 0.136E+03 -.691E+02 -.385E+02 -.137E+03 0.709E+02 0.172E+01 0.116E+01 -.173E+01 0.535E-04 0.119E-03 0.789E-04
-.143E+03 0.157E+03 -.509E+02 0.145E+03 -.158E+03 0.518E+02 -.165E+01 0.944E+00 -.979E+00 -.256E-03 0.187E-04 0.596E-04
0.930E+02 -.205E+03 -.281E+03 -.119E+03 0.212E+03 0.307E+03 0.264E+02 -.724E+01 -.267E+02 0.317E-03 -.142E-03 -.162E-03
0.177E+03 -.672E+02 0.648E+02 -.178E+03 0.656E+02 -.792E+02 0.710E+00 0.157E+01 0.145E+02 0.974E-03 0.381E-03 -.133E-03
0.643E+01 -.181E+03 -.234E+03 -.358E+02 0.183E+03 0.253E+03 0.294E+02 -.193E+01 -.188E+02 -.321E-03 -.227E-03 -.194E-04
0.145E+03 -.239E+03 0.264E+03 -.175E+03 0.259E+03 -.277E+03 0.307E+02 -.198E+02 0.119E+02 -.117E-03 -.187E-03 0.828E-04
0.400E+02 -.508E+02 0.196E+02 -.690E+02 0.324E+02 -.185E+02 0.291E+02 0.184E+02 -.106E+01 -.773E-04 0.197E-05 -.491E-04
-.126E+03 0.744E+02 0.993E+02 0.129E+03 -.763E+02 -.977E+02 -.336E+01 0.217E+01 -.152E+01 -.515E-04 -.143E-04 -.243E-05
0.658E+02 -.266E+03 0.358E+02 -.783E+02 0.238E+03 -.377E+02 0.126E+02 0.282E+02 0.186E+01 -.517E-04 -.194E-03 -.679E-04
-.232E+03 -.214E+03 0.193E+03 0.226E+03 0.203E+03 -.229E+03 0.639E+01 0.113E+02 0.360E+02 -.182E-03 -.228E-03 -.764E-04
0.134E+03 0.514E+02 -.535E+02 -.133E+03 -.524E+02 0.539E+02 -.757E+00 0.885E+00 -.397E+00 0.322E-03 0.138E-03 0.120E-03
0.147E+03 0.103E+03 0.161E+03 -.148E+03 -.117E+03 -.160E+03 0.126E+01 0.148E+02 -.143E+01 0.119E-03 0.196E-03 -.282E-03
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0.545E+02 -.726E+02 0.392E+02 -.569E+02 0.774E+02 -.405E+02 0.221E+01 -.471E+01 0.129E+01 0.681E-04 -.101E-03 0.551E-04
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0.287E+02 0.490E+02 0.647E+02 -.301E+02 -.512E+02 -.691E+02 0.122E+01 0.226E+01 0.460E+01 -.184E-04 0.128E-04 -.494E-05
0.976E+01 0.671E+02 -.421E+02 -.108E+02 -.704E+02 0.459E+02 0.845E+00 0.341E+01 -.399E+01 -.239E-04 0.614E-05 0.341E-04
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0.271E+02 -.498E+02 -.382E+02 -.271E+02 0.516E+02 0.407E+02 0.512E-01 -.186E+01 -.245E+01 0.775E-04 0.756E-04 0.832E-05
0.548E+02 -.404E+02 0.318E+02 -.566E+02 0.415E+02 -.340E+02 0.179E+01 -.118E+01 0.223E+01 0.376E-04 0.827E-04 -.380E-04
0.233E+02 0.526E+02 -.279E+02 -.237E+02 -.556E+02 0.283E+02 0.420E+00 0.303E+01 -.498E+00 0.276E-04 -.451E-04 0.552E-04
-.625E+01 -.652E+01 -.516E+02 0.822E+01 0.771E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 0.722E-04 0.262E-04 0.711E-04
-.110E+02 0.554E+02 -.216E+01 0.137E+02 -.569E+02 0.235E+01 -.267E+01 0.153E+01 -.190E+00 0.119E-03 -.467E-04 0.171E-04
0.488E+02 0.504E+02 -.472E+01 -.511E+02 -.522E+02 0.552E+01 0.230E+01 0.188E+01 -.803E+00 -.168E-04 -.611E-04 0.131E-04
-.297E+02 -.299E+01 0.686E+02 0.354E+02 0.497E+01 -.725E+02 -.575E+01 -.198E+01 0.387E+01 0.195E-03 0.859E-04 -.138E-03
0.891E+02 -.226E+02 0.491E+02 -.951E+02 0.258E+02 -.515E+02 0.598E+01 -.324E+01 0.241E+01 -.147E-03 0.116E-03 -.105E-03
0.341E+02 -.795E+02 -.320E+02 -.343E+02 0.864E+02 0.337E+02 0.164E+00 -.699E+01 -.169E+01 -.305E-05 0.791E-04 0.297E-04
0.937E+02 0.172E+02 0.232E+02 -.997E+02 -.192E+02 -.267E+02 0.597E+01 0.199E+01 0.348E+01 -.660E-04 0.148E-04 -.144E-04
-.100E+03 0.158E+02 -.684E+01 0.105E+03 -.174E+02 0.803E+01 -.481E+01 0.177E+01 -.129E+01 -.298E-04 -.611E-05 0.136E-05
-.371E+02 -.772E+01 0.843E+02 0.369E+02 0.773E+01 -.896E+02 0.327E+00 0.778E-02 0.526E+01 -.262E-04 -.344E-05 -.138E-04
0.436E+01 -.835E+02 0.963E+01 -.356E+01 0.908E+02 -.101E+02 -.727E+00 -.736E+01 0.465E+00 -.368E-05 0.238E-04 -.141E-04
-.779E+02 0.394E+02 -.393E+02 0.825E+02 -.420E+02 0.396E+02 -.463E+01 0.266E+01 -.323E+00 -.502E-05 -.130E-04 0.135E-04
0.175E+02 0.525E+02 -.561E+02 -.213E+02 -.559E+02 0.575E+02 0.389E+01 0.344E+01 -.145E+01 -.217E-04 -.188E-04 0.180E-04
-.254E+02 -.281E+02 -.779E+02 0.255E+02 0.320E+02 0.816E+02 -.537E-01 -.390E+01 -.364E+01 -.134E-04 -.119E-04 0.994E-05
-.166E+02 -.775E+02 -.415E+02 0.158E+02 0.826E+02 0.429E+02 0.761E+00 -.512E+01 -.140E+01 -.168E-04 -.505E-04 -.624E-06
-.879E+02 -.612E+01 -.334E+02 0.931E+02 0.500E+01 0.342E+02 -.522E+01 0.112E+01 -.741E+00 -.441E-04 -.219E-04 0.107E-05
-.115E+01 0.616E+01 -.716E+02 -.162E+01 -.913E+01 0.752E+02 0.277E+01 0.297E+01 -.356E+01 -.418E-05 -.102E-04 -.150E-04
0.394E+02 -.126E+03 0.928E+01 -.424E+02 0.134E+03 -.976E+01 0.305E+01 -.779E+01 0.467E+00 -.203E-05 -.589E-04 -.569E-05
-.836E+02 -.969E+02 -.177E+02 0.883E+02 0.103E+03 0.207E+02 -.472E+01 -.622E+01 -.300E+01 -.421E-04 -.578E-04 -.189E-04
0.356E+02 0.104E+02 0.459E+02 -.386E+02 -.105E+02 -.468E+02 0.295E+01 0.472E-01 0.904E+00 -.422E-05 0.743E-05 -.684E-05
-.318E+02 -.407E+01 0.643E+02 0.336E+02 0.473E+01 -.667E+02 -.182E+01 -.654E+00 0.241E+01 -.157E-04 0.825E-05 -.997E-05
-.124E+02 0.537E+02 -.349E+02 0.136E+02 -.558E+02 0.368E+02 -.119E+01 0.210E+01 -.191E+01 -.989E-05 0.275E-04 0.255E-04
0.349E+02 0.187E+02 -.232E+02 -.373E+02 -.171E+02 0.246E+02 0.231E+01 -.158E+01 -.138E+01 0.804E-06 0.554E-05 0.239E-04
-.374E+02 0.243E+02 -.495E+02 0.380E+02 -.241E+02 0.525E+02 -.576E+00 -.227E+00 -.300E+01 -.310E-04 0.386E-05 0.182E-04
-.323E+02 0.596E+02 0.876E+01 0.326E+02 -.626E+02 -.960E+01 -.283E+00 0.293E+01 0.848E+00 -.407E-04 0.334E-04 0.121E-04
-.758E+02 -.478E+02 -.250E+02 0.786E+02 0.534E+02 0.282E+02 -.291E+01 -.571E+01 -.324E+01 -.833E-05 0.579E-04 0.347E-04
-.476E+02 0.616E+01 0.873E+02 0.483E+02 -.581E+01 -.943E+02 -.692E+00 -.365E+00 0.710E+01 -.320E-04 0.199E-04 -.695E-04
0.607E+02 -.485E+01 0.609E+02 -.657E+02 0.819E+01 -.653E+02 0.488E+01 -.327E+01 0.432E+01 -.166E-04 0.263E-04 -.234E-04
-.309E+02 0.781E+02 0.505E+02 0.347E+02 -.834E+02 -.541E+02 -.368E+01 0.517E+01 0.356E+01 0.107E-04 -.152E-05 -.253E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.510E+02 0.757E+01 0.561E-12 -.327E-12 0.412E-12 0.103E+03 0.511E+02 -.760E+01 0.109E-02 0.869E-03 0.433E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07848 11.52437 6.17838 -0.109871 -0.043564 0.071987
10.95962 9.28511 8.35578 -0.065346 0.002501 -0.022331
13.76611 10.03930 5.89510 -0.142538 0.051996 -0.041957
18.69674 12.34042 5.26339 -0.041960 -0.046647 0.045891
17.68497 10.43937 7.55778 0.012289 0.063418 -0.059917
19.00696 14.44181 7.57772 0.024415 0.023453 0.039868
10.39059 10.98967 7.83354 0.231574 0.060801 0.148180
12.91553 11.71340 6.11474 0.285411 -0.335635 -0.037685
7.23283 11.04509 8.34875 0.159602 0.202921 -0.084288
5.96858 9.31872 10.47120 0.053897 -0.036336 0.090108
6.65752 8.13202 7.73403 0.049901 -0.069269 0.012329
17.40193 11.10738 5.83121 0.037874 -0.148522 -0.000926
18.47967 14.10431 5.81984 0.132637 -0.028159 -0.042853
17.16988 8.58861 3.73403 0.082709 -0.019393 0.093302
16.23382 5.89611 4.72942 0.156471 0.166560 0.063580
19.18055 6.51510 4.75526 0.146656 0.034478 -0.097277
10.78804 12.12303 8.97757 0.024755 -0.020127 -0.049791
8.74740 10.95832 7.72886 -0.417924 -0.034103 0.058076
13.32071 12.43056 7.58115 -0.036561 -0.037475 0.183713
13.28863 12.76827 4.88628 -0.007968 -0.006632 -0.200783
15.97822 11.96519 5.75520 0.001803 -0.010748 0.022916
17.36877 9.80778 4.82337 -0.063963 0.201132 0.049780
16.83158 14.42029 5.64690 0.144572 0.030300 0.001561
19.29572 15.09181 4.76962 0.058964 0.088843 -0.072209
6.64361 9.48629 8.86074 -0.036410 -0.102378 -0.000381
6.47521 8.55539 6.07812 0.022895 0.011769 -0.005398
4.45484 10.09651 10.77653 -0.006035 0.030233 -0.017113
17.54709 7.02366 4.37749 -0.235499 0.013927 -0.024952
20.41245 7.43922 3.98827 0.024064 0.047733 -0.061245
15.52130 5.03518 3.42049 0.026710 0.037024 0.146169
10.79427 10.80789 5.39263 -0.058614 -0.032539 -0.050797
10.62484 12.49168 5.92070 -0.113818 0.109914 -0.029658
11.68437 12.49183 8.82839 -0.060105 -0.039195 0.006159
10.70072 8.51287 7.61549 0.000348 -0.013367 0.005145
10.48796 9.00835 9.31139 -0.004563 -0.002746 -0.002505
12.04856 9.26018 8.50481 0.019790 0.005527 0.013028
14.84102 10.21483 5.85430 -0.007988 -0.125414 0.013162
13.49401 9.56751 4.93201 -0.125538 0.015390 0.228855
13.57735 9.33566 6.72423 -0.163806 0.073506 -0.175187
14.24720 12.69771 7.69665 -0.005565 -0.095277 -0.065874
14.22547 12.76006 4.62102 -0.083982 -0.138770 0.012778
7.18051 11.93071 9.55345 -0.003603 -0.018465 -0.016490
6.36390 11.60867 7.27427 0.010406 -0.017912 0.018523
5.76824 7.85570 10.68782 0.007416 0.032558 -0.016456
6.91532 9.90236 11.46392 -0.014109 -0.006048 -0.032158
7.95668 7.39822 7.82215 -0.036071 0.027596 0.003414
5.52982 7.23856 8.13348 -0.003315 0.023477 -0.002383
7.28597 8.84768 5.53778 -0.004624 -0.002734 0.002135
5.63628 9.02345 5.74606 -0.027965 0.020231 -0.015446
4.43193 11.08945 10.99995 0.002009 -0.008588 -0.000351
3.61449 9.82243 10.27220 -0.009395 -0.006988 -0.001474
19.70196 11.97954 5.53923 0.034846 0.106531 -0.108705
18.62128 12.34572 4.15944 0.147937 0.019012 0.044846
16.11025 12.94873 5.69238 0.072994 -0.119409 0.003614
18.64430 9.89863 7.61614 -0.063267 0.030691 0.019022
16.88599 9.73796 7.84764 0.030464 0.039597 -0.050240
17.69976 11.25378 8.29927 0.028133 -0.034519 0.011983
18.84905 15.49743 7.84922 0.001999 0.001510 0.011035
20.07431 14.21298 7.71647 0.015710 -0.000521 0.025203
18.43754 13.83002 8.29352 0.000241 -0.001316 -0.009306
16.50167 15.32975 5.59920 0.017730 0.057861 -0.013069
19.83240 15.80419 5.14431 0.057605 0.095208 0.002982
15.74083 8.54621 3.30156 0.000181 0.015622 0.018691
18.04647 8.90573 2.57036 -0.008521 0.009479 -0.001410
16.83466 4.88177 5.64660 -0.028256 -0.008136 -0.008246
15.13061 6.65800 5.37801 -0.018810 -0.024288 -0.014300
19.46085 6.63773 6.21610 0.004464 -0.001402 0.035443
19.29737 5.08671 4.33251 -0.019314 0.002702 0.009998
20.81366 8.25571 4.44301 -0.044209 -0.057907 -0.033112
20.50316 7.49881 2.97484 -0.016633 -0.010083 0.138126
14.85384 5.49583 2.81268 -0.118251 0.062667 -0.104990
16.04144 4.32543 2.91732 0.074926 -0.111551 -0.080340
-----------------------------------------------------------------------------------
total drift: 0.027887 0.005311 -0.023132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3608907739 eV
energy without entropy= -383.4262254111 energy(sigma->0) = -383.38266899
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.505 0.013 2.190
2 0.672 1.505 0.017 2.194
3 0.672 1.502 0.017 2.191
4 0.671 1.495 0.013 2.179
5 0.671 1.501 0.017 2.190
6 0.671 1.507 0.017 2.195
7 0.667 0.962 0.335 1.964
8 0.673 0.959 0.316 1.948
9 0.673 0.965 0.275 1.912
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.236 1.896
12 0.663 0.956 0.335 1.954
13 0.673 0.961 0.317 1.951
14 0.671 0.960 0.274 1.906
15 0.678 0.980 0.235 1.893
16 0.678 0.979 0.240 1.898
17 1.244 2.947 0.011 4.201
18 1.233 2.980 0.004 4.218
19 1.243 2.948 0.010 4.201
20 1.246 2.943 0.011 4.200
21 1.244 2.957 0.010 4.211
22 1.230 2.984 0.004 4.217
23 1.238 2.965 0.009 4.213
24 1.245 2.948 0.011 4.204
25 0.977 2.188 0.006 3.170
26 0.962 2.240 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.958 2.243 0.013 3.215
30 0.964 2.240 0.014 3.217
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.162
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.164 0.002 0.000 0.167
38 0.160 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.153 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.143 0.006 0.000 0.150
55 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.82 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 319.301
User time (sec): 313.535
System time (sec): 5.766
Elapsed time (sec): 319.434
Maximum memory used (kb): 2918488.
Average memory used (kb): N/A
Minor page faults: 258328
Major page faults: 0
Voluntary context switches: 4177