./neb0_image08_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:42:59
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 0.370 0.583 0.411- 32 1.10 31 1.11 8 1.85 7 1.87
2 0.367 0.471 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.455 0.502 0.392- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.624 0.613 0.350- 52 1.11 53 1.11 13 1.87 12 1.89
5 0.589 0.517 0.504- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.633 0.717 0.506- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.348 0.556 0.523- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.431 0.588 0.406- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.243 0.559 0.557- 43 1.49 42 1.49 18 1.63 25 1.74
10 0.202 0.473 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.413 0.515- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.580 0.551 0.390- 22 1.64 21 1.66 5 1.86 4 1.89
13 0.618 0.702 0.387- 24 1.66 23 1.69 6 1.87 4 1.87
14 0.570 0.425 0.251- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.538 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.637 0.320 0.318- 68 1.50 67 1.50 29 1.72 28 1.76
17 0.361 0.613 0.598- 33 0.98 7 1.66
18 0.293 0.554 0.516- 9 1.63 7 1.65
19 0.446 0.622 0.504- 40 0.97 8 1.68
20 0.444 0.639 0.322- 41 0.97 8 1.66
21 0.533 0.593 0.387- 54 0.99 12 1.66
22 0.577 0.488 0.321- 12 1.64 14 1.65
23 0.563 0.717 0.374- 61 0.97 13 1.69
24 0.646 0.752 0.318- 62 0.97 13 1.66
25 0.223 0.481 0.590- 9 1.74 10 1.75 11 1.76
26 0.219 0.434 0.405- 49 1.02 48 1.02 11 1.72
27 0.151 0.512 0.719- 51 1.02 50 1.02 10 1.73
28 0.582 0.347 0.295- 14 1.74 16 1.76 15 1.77
29 0.678 0.366 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.247 0.228- 71 1.02 72 1.02 15 1.72
31 0.359 0.547 0.359- 1 1.11
32 0.355 0.632 0.395- 1 1.10
33 0.392 0.630 0.588- 17 0.98
34 0.359 0.433 0.507- 2 1.10
35 0.351 0.457 0.621- 2 1.10
36 0.404 0.470 0.568- 2 1.10
37 0.491 0.501 0.390- 3 1.09
38 0.443 0.481 0.328- 3 1.10
39 0.444 0.471 0.447- 3 1.10
40 0.478 0.633 0.510- 19 0.97
41 0.475 0.635 0.303- 20 0.97
42 0.241 0.604 0.637- 9 1.49
43 0.214 0.588 0.485- 9 1.49
44 0.195 0.399 0.712- 10 1.49
45 0.233 0.502 0.763- 10 1.49
46 0.268 0.377 0.521- 11 1.49
47 0.187 0.369 0.542- 11 1.49
48 0.246 0.449 0.369- 26 1.02
49 0.191 0.458 0.383- 26 1.02
50 0.151 0.561 0.733- 27 1.02
51 0.123 0.498 0.684- 27 1.02
52 0.658 0.597 0.368- 4 1.11
53 0.622 0.613 0.276- 4 1.11
54 0.538 0.642 0.380- 21 0.99
55 0.619 0.487 0.511- 5 1.10
56 0.561 0.483 0.519- 5 1.10
57 0.588 0.556 0.555- 5 1.10
58 0.627 0.769 0.526- 6 1.10
59 0.668 0.705 0.521- 6 1.10
60 0.612 0.685 0.549- 6 1.10
61 0.552 0.763 0.372- 23 0.97
62 0.662 0.790 0.342- 24 0.97
63 0.522 0.423 0.223- 14 1.50
64 0.599 0.440 0.173- 14 1.49
65 0.559 0.238 0.377- 15 1.49
66 0.501 0.327 0.359- 15 1.49
67 0.646 0.326 0.416- 16 1.50
68 0.640 0.249 0.289- 16 1.50
69 0.692 0.406 0.297- 29 1.02
70 0.681 0.369 0.199- 29 1.02
71 0.492 0.268 0.188- 30 1.02
72 0.532 0.210 0.196- 30 1.02
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)
0.369793680 0.582625190 0.411423970
0.367318780 0.470967740 0.557372200
0.455192770 0.502022940 0.391646630
0.624295800 0.612723630 0.349943370
0.588627100 0.516502540 0.503720760
0.633235640 0.716812710 0.506046570
0.347816430 0.556016840 0.522787850
0.431474430 0.587688530 0.405977180
0.242585650 0.559267300 0.556612980
0.201596690 0.472578330 0.697918430
0.224423540 0.413371260 0.515071410
0.580492220 0.551373580 0.389635960
0.617878690 0.701728660 0.386684390
0.569804330 0.425307330 0.251089030
0.538482920 0.289668860 0.316340100
0.636531870 0.320400700 0.318264230
0.361447090 0.613059130 0.598360300
0.293034990 0.553868660 0.516145530
0.446315170 0.621638040 0.504166220
0.444196270 0.638674850 0.322291620
0.532749130 0.593440850 0.387457050
0.577126110 0.487536100 0.321298220
0.562999100 0.717480730 0.374212250
0.645793520 0.751998490 0.318475230
0.223359150 0.481009060 0.590172550
0.218549460 0.434446650 0.404593900
0.151225730 0.511664820 0.718530800
0.581935330 0.347080430 0.294955460
0.677732720 0.365939710 0.266425020
0.515355840 0.246524790 0.228495580
0.358648700 0.547367030 0.359263970
0.355206700 0.631876810 0.395378910
0.391666960 0.630111050 0.588225020
0.359100160 0.432542730 0.507471960
0.351451180 0.456785940 0.620708000
0.403580710 0.470375350 0.567906100
0.491438150 0.501074920 0.389875390
0.443038520 0.480906430 0.328388410
0.444096620 0.470503420 0.447261780
0.477596170 0.633384540 0.509560940
0.474997990 0.634708550 0.303156890
0.241225540 0.603610380 0.636607150
0.214090540 0.587529090 0.484617560
0.195131760 0.399417190 0.712402780
0.233420790 0.501961350 0.763396380
0.267764950 0.376834390 0.521191290
0.186830420 0.368637260 0.541649990
0.245654240 0.449383480 0.369046760
0.190667920 0.458141400 0.382576560
0.150620760 0.561428430 0.732698530
0.123329760 0.498017150 0.684492840
0.658452740 0.596971880 0.368046980
0.622380690 0.613185740 0.276194930
0.537559960 0.642132980 0.380191360
0.619448470 0.487369630 0.510869660
0.560625150 0.482962260 0.519069040
0.588496750 0.555560260 0.555121140
0.626950050 0.769055750 0.525898690
0.668371150 0.705206570 0.520622170
0.612439760 0.684827110 0.549006910
0.551630700 0.762818290 0.372140840
0.661748830 0.790305000 0.342019420
0.521951470 0.422778270 0.223093370
0.599109270 0.439734740 0.173046290
0.558619670 0.238477670 0.376773340
0.501161970 0.326803050 0.359122080
0.646465220 0.325523350 0.415727070
0.639736850 0.249113330 0.288961840
0.691679360 0.406331550 0.296525100
0.680628870 0.368618780 0.198986150
0.492240990 0.268190580 0.188297370
0.532295730 0.209954080 0.195845750
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)
0.36979368 0.58262519 0.41142397
0.36731878 0.47096774 0.55737220
0.45519277 0.50202294 0.39164663
0.62429580 0.61272363 0.34994337
0.58862710 0.51650254 0.50372076
0.63323564 0.71681271 0.50604657
0.34781643 0.55601684 0.52278785
0.43147443 0.58768853 0.40597718
0.24258565 0.55926730 0.55661298
0.20159669 0.47257833 0.69791843
0.22442354 0.41337126 0.51507141
0.58049222 0.55137358 0.38963596
0.61787869 0.70172866 0.38668439
0.56980433 0.42530733 0.25108903
0.53848292 0.28966886 0.31634010
0.63653187 0.32040070 0.31826423
0.36144709 0.61305913 0.59836030
0.29303499 0.55386866 0.51614553
0.44631517 0.62163804 0.50416622
0.44419627 0.63867485 0.32229162
0.53274913 0.59344085 0.38745705
0.57712611 0.48753610 0.32129822
0.56299910 0.71748073 0.37421225
0.64579352 0.75199849 0.31847523
0.22335915 0.48100906 0.59017255
0.21854946 0.43444665 0.40459390
0.15122573 0.51166482 0.71853080
0.58193533 0.34708043 0.29495546
0.67773272 0.36593971 0.26642502
0.51535584 0.24652479 0.22849558
0.35864870 0.54736703 0.35926397
0.35520670 0.63187681 0.39537891
0.39166696 0.63011105 0.58822502
0.35910016 0.43254273 0.50747196
0.35145118 0.45678594 0.62070800
0.40358071 0.47037535 0.56790610
0.49143815 0.50107492 0.38987539
0.44303852 0.48090643 0.32838841
0.44409662 0.47050342 0.44726178
0.47759617 0.63338454 0.50956094
0.47499799 0.63470855 0.30315689
0.24122554 0.60361038 0.63660715
0.21409054 0.58752909 0.48461756
0.19513176 0.39941719 0.71240278
0.23342079 0.50196135 0.76339638
0.26776495 0.37683439 0.52119129
0.18683042 0.36863726 0.54164999
0.24565424 0.44938348 0.36904676
0.19066792 0.45814140 0.38257656
0.15062076 0.56142843 0.73269853
0.12332976 0.49801715 0.68449284
0.65845274 0.59697188 0.36804698
0.62238069 0.61318574 0.27619493
0.53755996 0.64213298 0.38019136
0.61944847 0.48736963 0.51086966
0.56062515 0.48296226 0.51906904
0.58849675 0.55556026 0.55512114
0.62695005 0.76905575 0.52589869
0.66837115 0.70520657 0.52062217
0.61243976 0.68482711 0.54900691
0.55163070 0.76281829 0.37214084
0.66174883 0.79030500 0.34201942
0.52195147 0.42277827 0.22309337
0.59910927 0.43973474 0.17304629
0.55861967 0.23847767 0.37677334
0.50116197 0.32680305 0.35912208
0.64646522 0.32552335 0.41572707
0.63973685 0.24911333 0.28896184
0.69167936 0.40633155 0.29652510
0.68062887 0.36861878 0.19898615
0.49224099 0.26819058 0.18829737
0.53229573 0.20995408 0.19584575
position of ions in cartesian coordinates (Angst):
11.09381040 11.65250380 6.17135955
11.01956340 9.41935480 8.36058300
13.65578310 10.04045880 5.87469945
18.72887400 12.25447260 5.24915055
17.65881300 10.33005080 7.55581140
18.99706920 14.33625420 7.59069855
10.43449290 11.12033680 7.84181775
12.94423290 11.75377060 6.08965770
7.27756950 11.18534600 8.34919470
6.04790070 9.45156660 10.46877645
6.73270620 8.26742520 7.72607115
17.41476660 11.02747160 5.84453940
18.53636070 14.03457320 5.80026585
17.09412990 8.50614660 3.76633545
16.15448760 5.79337720 4.74510150
19.09595610 6.40801400 4.77396345
10.84341270 12.26118260 8.97540450
8.79104970 11.07737320 7.74218295
13.38945510 12.43276080 7.56249330
13.32588810 12.77349700 4.83437430
15.98247390 11.86881700 5.81185575
17.31378330 9.75072200 4.81947330
16.88997300 14.34961460 5.61318375
19.37380560 15.03996980 4.77712845
6.70077450 9.62018120 8.85258825
6.55648380 8.68893300 6.06890850
4.53677190 10.23329640 10.77796200
17.45805990 6.94160860 4.42433190
20.33198160 7.31879420 3.99637530
15.46067520 4.93049580 3.42743370
10.75946100 10.94734060 5.38895955
10.65620100 12.63753620 5.93068365
11.75000880 12.60222100 8.82337530
10.77300480 8.65085460 7.61207940
10.54353540 9.13571880 9.31062000
12.10742130 9.40750700 8.51859150
14.74314450 10.02149840 5.84813085
13.29115560 9.61812860 4.92582615
13.32289860 9.41006840 6.70892670
14.32788510 12.66769080 7.64341410
14.24993970 12.69417100 4.54735335
7.23676620 12.07220760 9.54910725
6.42271620 11.75058180 7.26926340
5.85395280 7.98834380 10.68604170
7.00262370 10.03922700 11.45094570
8.03294850 7.53668780 7.81786935
5.60491260 7.37274520 8.12474985
7.36962720 8.98766960 5.53570140
5.72003760 9.16282800 5.73864840
4.51862280 11.22856860 10.99047795
3.69989280 9.96034300 10.26739260
19.75358220 11.93943760 5.52070470
18.67142070 12.26371480 4.14292395
16.12679880 12.84265960 5.70287040
18.58345410 9.74739260 7.66304490
16.81875450 9.65924520 7.78603560
17.65490250 11.11120520 8.32681710
18.80850150 15.38111500 7.88848035
20.05113450 14.10413140 7.80933255
18.37319280 13.69654220 8.23510365
16.54892100 15.25636580 5.58211260
19.85246490 15.80610000 5.13029130
15.65854410 8.45556540 3.34640055
17.97327810 8.79469480 2.59569435
16.75859010 4.76955340 5.65160010
15.03485910 6.53606100 5.38683120
19.39395660 6.51046700 6.23590605
19.19210550 4.98226660 4.33442760
20.75038080 8.12663100 4.44787650
20.41886610 7.37237560 2.98479225
14.76722970 5.36381160 2.82446055
15.96887190 4.19908160 2.93768625
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2381
Maximum index for augmentation-charges 4260 (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) : 0.1630762E+04 (-0.4226209E+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 = 16570.32250487
-Hartree energ DENC = -22086.04270614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32077363
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066407
eigenvalues EBANDS = -923.71967165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.76151696 eV
energy without entropy = 1630.73085289 energy(sigma->0) = 1630.75129561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326200E+04 (-0.1245577E+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 = 16570.32250487
-Hartree energ DENC = -22086.04270614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32077363
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00074377
eigenvalues EBANDS = -2249.88821408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.56156670 eV
energy without entropy = 304.56231047 energy(sigma->0) = 304.56181462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6542351E+03 (-0.6492192E+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 = 16570.32250487
-Hartree energ DENC = -22086.04270614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32077363
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02337606
eigenvalues EBANDS = -2904.14740632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.67350572 eV
energy without entropy = -349.69688178 energy(sigma->0) = -349.68129774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8303366E+02 (-0.8267667E+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 = 16570.32250487
-Hartree energ DENC = -22086.04270614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32077363
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03315738
eigenvalues EBANDS = -2987.19084436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.70716243 eV
energy without entropy = -432.74031981 energy(sigma->0) = -432.71821489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2006748E+01 (-0.2002740E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2883063 magnetization
Broyden mixing:
rms(total) = 0.42563E+01 rms(broyden)= 0.42538E+01
rms(prec ) = 0.44156E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22086.04270614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32077363
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03330412
eigenvalues EBANDS = -2989.19773920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71391054 eV
energy without entropy = -434.74721466 energy(sigma->0) = -434.72501191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4576957E+02 (-0.1474990E+02)
number of electron 184.0000002 magnetization
augmentation part 6.4173133 magnetization
Broyden mixing:
rms(total) = 0.20777E+01 rms(broyden)= 0.20769E+01
rms(prec ) = 0.21155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22510.53430837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52494200
PAW double counting = 10124.81259189 -9979.31760547
entropy T*S EENTRO = 0.04134730
eigenvalues EBANDS = -2539.03552267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94434487 eV
energy without entropy = -388.98569217 energy(sigma->0) = -388.95812730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3474530E+01 (-0.1266348E+01)
number of electron 184.0000001 magnetization
augmentation part 6.1144635 magnetization
Broyden mixing:
rms(total) = 0.10360E+01 rms(broyden)= 0.10358E+01
rms(prec ) = 0.10608E+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 = 16570.32250487
-Hartree energ DENC = -22652.27715420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.76961833
PAW double counting = 15059.00292547 -14914.26415368
entropy T*S EENTRO = 0.04703044
eigenvalues EBANDS = -2401.31229161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46981477 eV
energy without entropy = -385.51684522 energy(sigma->0) = -385.48549159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1424650E+01 (-0.2114955E+00)
number of electron 184.0000001 magnetization
augmentation part 6.2155631 magnetization
Broyden mixing:
rms(total) = 0.41742E+00 rms(broyden)= 0.41737E+00
rms(prec ) = 0.43627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
2.3022 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22723.77849243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.68306262
PAW double counting = 17268.49962418 -17123.97097532
entropy T*S EENTRO = 0.03322530
eigenvalues EBANDS = -2332.07581916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04516434 eV
energy without entropy = -384.07838964 energy(sigma->0) = -384.05623944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5686851E+00 (-0.6619861E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1811827 magnetization
Broyden mixing:
rms(total) = 0.10105E+00 rms(broyden)= 0.10091E+00
rms(prec ) = 0.12064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.2935 1.0052 1.0052 1.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22808.82944699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97878582
PAW double counting = 18966.52756651 -18822.32204324
entropy T*S EENTRO = 0.04388721
eigenvalues EBANDS = -2250.43943905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47647928 eV
energy without entropy = -383.52036649 energy(sigma->0) = -383.49110835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4055550E-01 (-0.2845801E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1708967 magnetization
Broyden mixing:
rms(total) = 0.10767E+00 rms(broyden)= 0.10740E+00
rms(prec ) = 0.12490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.2932 1.2652 0.9794 0.9794 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22827.82972571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41072836
PAW double counting = 18999.83911135 -18855.58283013
entropy T*S EENTRO = 0.04368360
eigenvalues EBANDS = -2231.88110171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43592378 eV
energy without entropy = -383.47960737 energy(sigma->0) = -383.45048498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2176599E-01 (-0.2045422E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1720435 magnetization
Broyden mixing:
rms(total) = 0.64302E-01 rms(broyden)= 0.64059E-01
rms(prec ) = 0.80473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.2040 1.7069 1.0670 1.0670 0.6113 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22833.77078499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52242991
PAW double counting = 19004.79779013 -18860.51893747
entropy T*S EENTRO = 0.04310154
eigenvalues EBANDS = -2226.05196738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41415779 eV
energy without entropy = -383.45725933 energy(sigma->0) = -383.42852497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2587567E-01 (-0.2414509E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1712775 magnetization
Broyden mixing:
rms(total) = 0.35757E-01 rms(broyden)= 0.35729E-01
rms(prec ) = 0.52051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
2.4452 2.4452 1.1246 1.1246 1.0102 0.4989 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22849.69384341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78927913
PAW double counting = 18998.30178305 -18853.96586354
entropy T*S EENTRO = 0.04343171
eigenvalues EBANDS = -2210.42727953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38828212 eV
energy without entropy = -383.43171383 energy(sigma->0) = -383.40275936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1896596E-01 (-0.2780765E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1711337 magnetization
Broyden mixing:
rms(total) = 0.27442E-01 rms(broyden)= 0.27389E-01
rms(prec ) = 0.37838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
2.5475 2.5475 1.0786 1.0786 0.9531 0.9531 0.4583 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22873.77498199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18431056
PAW double counting = 18988.27680442 -18843.88142713
entropy T*S EENTRO = 0.04520683
eigenvalues EBANDS = -2186.78343931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36931616 eV
energy without entropy = -383.41452298 energy(sigma->0) = -383.38438510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2221970E-02 (-0.2107457E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1668352 magnetization
Broyden mixing:
rms(total) = 0.31844E-01 rms(broyden)= 0.31755E-01
rms(prec ) = 0.40170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
3.0988 2.5478 1.0962 1.0962 1.0291 1.0291 0.6923 0.4336 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22881.51435272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29121269
PAW double counting = 18976.79376396 -18832.39457319
entropy T*S EENTRO = 0.04773329
eigenvalues EBANDS = -2179.15953262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37153813 eV
energy without entropy = -383.41927142 energy(sigma->0) = -383.38744922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3133694E-02 (-0.4637924E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1666870 magnetization
Broyden mixing:
rms(total) = 0.26745E-01 rms(broyden)= 0.26599E-01
rms(prec ) = 0.32323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
3.4461 2.4992 1.2336 1.2336 1.1563 0.9689 0.9689 0.5186 0.5186 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22893.41983755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43419781
PAW double counting = 18959.05430484 -18814.63736872
entropy T*S EENTRO = 0.05224043
eigenvalues EBANDS = -2167.42241910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37467182 eV
energy without entropy = -383.42691225 energy(sigma->0) = -383.39208530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.8663772E-02 (-0.1571339E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1656306 magnetization
Broyden mixing:
rms(total) = 0.20826E-01 rms(broyden)= 0.20707E-01
rms(prec ) = 0.24744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
3.6220 2.4974 1.6007 1.1846 1.0665 0.9302 0.9302 0.7081 0.4923 0.4923
0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22902.18635524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50224208
PAW double counting = 18946.20937903 -18801.78988547
entropy T*S EENTRO = 0.05595217
eigenvalues EBANDS = -2158.73887862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38333559 eV
energy without entropy = -383.43928776 energy(sigma->0) = -383.40198632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5492878E-02 (-0.8699613E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1654306 magnetization
Broyden mixing:
rms(total) = 0.13346E-01 rms(broyden)= 0.13292E-01
rms(prec ) = 0.16682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
3.7513 2.4951 1.6143 1.0925 1.0925 1.1231 1.1231 0.7875 0.7875 0.5383
0.5383 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22906.23159031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52142498
PAW double counting = 18941.40057939 -18796.98051539
entropy T*S EENTRO = 0.05967289
eigenvalues EBANDS = -2154.72261050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38882847 eV
energy without entropy = -383.44850136 energy(sigma->0) = -383.40871943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5497978E-02 (-0.3759000E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1653798 magnetization
Broyden mixing:
rms(total) = 0.10984E-01 rms(broyden)= 0.10972E-01
rms(prec ) = 0.13411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
4.1836 2.5281 1.7351 1.7351 1.0864 1.0864 0.9509 0.9509 0.7681 0.7681
0.5062 0.5062 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22909.25867598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53345916
PAW double counting = 18942.56132752 -18798.14042468
entropy T*S EENTRO = 0.06148867
eigenvalues EBANDS = -2151.71571161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39432645 eV
energy without entropy = -383.45581512 energy(sigma->0) = -383.41482267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6949228E-02 (-0.3400881E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1648530 magnetization
Broyden mixing:
rms(total) = 0.16834E-01 rms(broyden)= 0.16807E-01
rms(prec ) = 0.18868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
4.6649 2.5791 2.3307 1.2696 1.2696 1.2377 0.9925 0.9925 0.9372 0.9372
0.6288 0.5136 0.5136 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22912.38224238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53693244
PAW double counting = 18940.96878906 -18796.54528586
entropy T*S EENTRO = 0.06281867
eigenvalues EBANDS = -2148.60649808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40127568 eV
energy without entropy = -383.46409435 energy(sigma->0) = -383.42221523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1772884E-02 (-0.3486106E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1650002 magnetization
Broyden mixing:
rms(total) = 0.86840E-02 rms(broyden)= 0.86502E-02
rms(prec ) = 0.10411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
5.0435 2.6504 2.4005 1.3575 1.3575 1.2665 1.0163 1.0163 0.8975 0.8975
0.6247 0.5189 0.5189 0.4303 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22913.23726937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54091025
PAW double counting = 18937.80767764 -18793.38382616
entropy T*S EENTRO = 0.06361727
eigenvalues EBANDS = -2147.75836865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40304856 eV
energy without entropy = -383.46666583 energy(sigma->0) = -383.42425432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4048378E-02 (-0.7419619E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1649419 magnetization
Broyden mixing:
rms(total) = 0.84686E-02 rms(broyden)= 0.84614E-02
rms(prec ) = 0.10045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
5.0116 2.6558 2.3793 1.3961 1.3961 1.2545 1.0049 1.0049 0.9029 0.9029
0.6343 0.5147 0.5147 0.4280 0.4092 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22914.39092109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53766793
PAW double counting = 18938.83794690 -18794.41290112
entropy T*S EENTRO = 0.06512885
eigenvalues EBANDS = -2146.60822889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40709694 eV
energy without entropy = -383.47222579 energy(sigma->0) = -383.42880656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7417816E-03 (-0.2395487E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1647587 magnetization
Broyden mixing:
rms(total) = 0.76959E-02 rms(broyden)= 0.76946E-02
rms(prec ) = 0.93092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
5.0067 2.6865 2.3770 1.4195 1.4195 1.2448 1.0055 1.0055 0.9000 0.9000
0.6359 0.5161 0.5161 0.4412 0.4412 0.4280 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22914.41358731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53551560
PAW double counting = 18939.58863303 -18795.16357763
entropy T*S EENTRO = 0.06556045
eigenvalues EBANDS = -2146.58459332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40783872 eV
energy without entropy = -383.47339917 energy(sigma->0) = -383.42969220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3826192E-03 (-0.4512591E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1647293 magnetization
Broyden mixing:
rms(total) = 0.73872E-02 rms(broyden)= 0.73867E-02
rms(prec ) = 0.89709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
4.9622 2.7056 2.3291 1.5804 1.5804 0.7561 0.7561 1.2238 0.9963 0.9963
0.8870 0.8870 0.6953 0.5219 0.5219 0.4277 0.4505 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22914.47433065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53423335
PAW double counting = 18939.84510475 -18795.42001489
entropy T*S EENTRO = 0.06569246
eigenvalues EBANDS = -2146.52311683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40822134 eV
energy without entropy = -383.47391380 energy(sigma->0) = -383.43011883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1464075E-02 (-0.1679630E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1648132 magnetization
Broyden mixing:
rms(total) = 0.78216E-02 rms(broyden)= 0.78188E-02
rms(prec ) = 0.94613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
4.9348 2.5017 2.5017 2.6771 2.2490 1.0286 1.0286 1.2791 1.0273 1.0273
0.8531 0.8531 0.6005 0.6005 0.6738 0.5143 0.5143 0.4281 0.4958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22914.53273653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52866895
PAW double counting = 18939.36961398 -18794.94366084
entropy T*S EENTRO = 0.06641689
eigenvalues EBANDS = -2146.46219833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40968541 eV
energy without entropy = -383.47610230 energy(sigma->0) = -383.43182438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.3965267E-02 (-0.1363527E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1649795 magnetization
Broyden mixing:
rms(total) = 0.13045E-01 rms(broyden)= 0.13001E-01
rms(prec ) = 0.14304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
5.5398 2.6847 2.4519 1.7418 1.7418 1.1292 1.1292 1.1219 1.1219 1.0536
1.0536 0.6402 0.6402 0.6872 0.6872 0.4280 0.5126 0.5126 0.4457 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22915.08784594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51892395
PAW double counting = 18939.76400520 -18795.33576137
entropy T*S EENTRO = 0.06601256
eigenvalues EBANDS = -2145.90319555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41365068 eV
energy without entropy = -383.47966324 energy(sigma->0) = -383.43565487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3391422E-03 (-0.1881773E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1648781 magnetization
Broyden mixing:
rms(total) = 0.45824E-02 rms(broyden)= 0.45256E-02
rms(prec ) = 0.54048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
5.7432 2.3619 2.3619 2.5240 2.4319 1.0631 1.0631 1.0968 1.0968 1.0988
1.0988 0.8189 0.8189 0.6900 0.6900 0.5140 0.5140 0.5216 0.4284 0.4205
0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22915.88207852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52728450
PAW double counting = 18940.72895810 -18796.30144448
entropy T*S EENTRO = 0.06673719
eigenvalues EBANDS = -2145.11697880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41331154 eV
energy without entropy = -383.48004873 energy(sigma->0) = -383.43555727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2591093E-02 (-0.2922878E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1649010 magnetization
Broyden mixing:
rms(total) = 0.72852E-02 rms(broyden)= 0.72727E-02
rms(prec ) = 0.79952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
7.0216 3.3107 2.3459 1.9966 1.9966 1.5421 1.5421 1.0338 1.0338 1.0825
1.0825 1.0361 0.7925 0.7925 0.6088 0.6088 0.5683 0.4284 0.5079 0.5079
0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22916.15811520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52250944
PAW double counting = 18940.69857648 -18796.27037727
entropy T*S EENTRO = 0.06614756
eigenvalues EBANDS = -2144.83885411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41590263 eV
energy without entropy = -383.48205019 energy(sigma->0) = -383.43795182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1848167E-02 (-0.3375115E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1647010 magnetization
Broyden mixing:
rms(total) = 0.48542E-02 rms(broyden)= 0.48503E-02
rms(prec ) = 0.53573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
6.9569 3.4863 2.0080 2.0080 2.3301 1.8430 1.0519 1.0519 1.1617 1.1617
1.1247 1.1247 0.8411 0.8411 0.6133 0.6133 0.6240 0.6240 0.5084 0.5084
0.4283 0.4160 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22916.99113852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52277866
PAW double counting = 18941.28530930 -18796.85782895
entropy T*S EENTRO = 0.06618494
eigenvalues EBANDS = -2144.00726668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41775080 eV
energy without entropy = -383.48393573 energy(sigma->0) = -383.43981244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6511027E-03 (-0.1240751E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1646452 magnetization
Broyden mixing:
rms(total) = 0.26700E-02 rms(broyden)= 0.26635E-02
rms(prec ) = 0.30207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
7.0238 3.5903 2.2269 2.2269 2.3545 1.7948 1.0332 1.0332 1.1726 1.1726
1.1574 1.1574 1.0259 1.0259 0.7422 0.7422 0.5877 0.5877 0.5838 0.5091
0.5091 0.4283 0.4230 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22916.99271860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52119370
PAW double counting = 18941.94128283 -18797.51382169
entropy T*S EENTRO = 0.06634275
eigenvalues EBANDS = -2144.00489136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41840190 eV
energy without entropy = -383.48474465 energy(sigma->0) = -383.44051615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6274732E-03 (-0.5344335E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1646799 magnetization
Broyden mixing:
rms(total) = 0.20775E-02 rms(broyden)= 0.20544E-02
rms(prec ) = 0.24275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
7.7560 3.5038 2.1058 2.1058 2.3357 2.1456 2.1456 1.4085 1.0313 1.0313
1.1351 1.1351 1.0360 1.0360 0.7897 0.7897 0.7036 0.5922 0.5922 0.5993
0.4283 0.5084 0.5084 0.4245 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.10846379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52057174
PAW double counting = 18942.49285701 -18798.06532405
entropy T*S EENTRO = 0.06659982
eigenvalues EBANDS = -2143.88948057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41902937 eV
energy without entropy = -383.48562919 energy(sigma->0) = -383.44122931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6534846E-03 (-0.5825645E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1647385 magnetization
Broyden mixing:
rms(total) = 0.27214E-02 rms(broyden)= 0.27195E-02
rms(prec ) = 0.29964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
7.8536 3.8359 2.1316 2.1316 2.2827 2.2827 1.9692 1.0355 1.0355 1.2570
1.1168 1.1168 1.1094 1.1094 0.8456 0.8456 0.6711 0.6711 0.5687 0.5687
0.4283 0.5463 0.5080 0.5080 0.4265 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.19716806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51956244
PAW double counting = 18942.38789920 -18797.95999393
entropy T*S EENTRO = 0.06660267
eigenvalues EBANDS = -2143.80079565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41968286 eV
energy without entropy = -383.48628553 energy(sigma->0) = -383.44188375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2422497E-03 (-0.9778631E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1647277 magnetization
Broyden mixing:
rms(total) = 0.18485E-02 rms(broyden)= 0.18473E-02
rms(prec ) = 0.19992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
7.9599 3.9881 2.4638 2.4638 2.1793 2.1793 1.7927 1.3849 1.3849 1.0276
1.0276 1.1958 1.0805 1.0805 0.9815 0.9815 0.7005 0.7005 0.7099 0.5915
0.5915 0.5964 0.4283 0.5088 0.5088 0.4243 0.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.21419685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51921801
PAW double counting = 18942.66950667 -18798.24162310
entropy T*S EENTRO = 0.06651382
eigenvalues EBANDS = -2143.78355412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41992511 eV
energy without entropy = -383.48643893 energy(sigma->0) = -383.44209638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2078248E-03 (-0.1487310E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1646649 magnetization
Broyden mixing:
rms(total) = 0.18097E-02 rms(broyden)= 0.18091E-02
rms(prec ) = 0.20312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
8.1644 4.4632 2.6879 2.5510 2.0949 2.0949 1.6932 1.6932 1.0266 1.0266
1.3257 1.3257 1.0431 1.0431 0.9726 0.8835 0.8835 0.7289 0.7289 0.6734
0.5838 0.5838 0.5916 0.4283 0.5086 0.5086 0.4247 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.25781220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52020814
PAW double counting = 18943.07081676 -18798.64314018
entropy T*S EENTRO = 0.06658124
eigenvalues EBANDS = -2143.74099717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42013293 eV
energy without entropy = -383.48671417 energy(sigma->0) = -383.44232668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1080662E-03 (-0.6183530E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1646442 magnetization
Broyden mixing:
rms(total) = 0.13556E-02 rms(broyden)= 0.13552E-02
rms(prec ) = 0.15182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
8.2712 4.7849 2.7818 2.6001 2.1308 2.1308 1.9233 1.9233 1.0324 1.0324
1.1807 1.1807 1.1590 1.1590 1.0817 0.8763 0.8763 0.8112 0.8112 0.6636
0.6636 0.5893 0.5893 0.5874 0.4283 0.5087 0.5087 0.4245 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.27785626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52002622
PAW double counting = 18943.03721578 -18798.60952206
entropy T*S EENTRO = 0.06653573
eigenvalues EBANDS = -2143.72085087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42024100 eV
energy without entropy = -383.48677673 energy(sigma->0) = -383.44241958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9526533E-04 (-0.1705455E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1646781 magnetization
Broyden mixing:
rms(total) = 0.55419E-03 rms(broyden)= 0.54945E-03
rms(prec ) = 0.60601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
8.3410 4.9883 2.6673 2.6673 2.1493 2.1493 1.8329 1.8329 1.2447 1.2447
1.0331 1.0331 1.1619 1.1619 1.0502 0.8620 0.8620 0.8284 0.8284 0.6617
0.6617 0.5912 0.5912 0.5086 0.5086 0.5815 0.4283 0.4245 0.4245 0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.28488466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51937659
PAW double counting = 18942.78200824 -18798.35416354
entropy T*S EENTRO = 0.06645725
eigenvalues EBANDS = -2143.71334062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42033627 eV
energy without entropy = -383.48679352 energy(sigma->0) = -383.44248868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2137468E-04 (-0.5973428E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1646700 magnetization
Broyden mixing:
rms(total) = 0.48916E-03 rms(broyden)= 0.48767E-03
rms(prec ) = 0.51647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
8.3599 5.1851 2.6658 2.6658 2.2478 2.2478 1.8243 1.8243 1.4763 1.4763
1.0324 1.0324 1.1075 1.0740 1.0740 0.9602 0.9602 0.6865 0.6865 0.7813
0.7813 0.6584 0.6584 0.5895 0.5895 0.5871 0.4283 0.5086 0.5086 0.4246
0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.28423030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51923082
PAW double counting = 18942.73607079 -18798.30821890
entropy T*S EENTRO = 0.06644182
eigenvalues EBANDS = -2143.71386234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42035764 eV
energy without entropy = -383.48679946 energy(sigma->0) = -383.44250491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2577593E-04 (-0.1605073E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1646907 magnetization
Broyden mixing:
rms(total) = 0.58950E-03 rms(broyden)= 0.58812E-03
rms(prec ) = 0.64554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
8.5361 5.4505 2.7149 2.7149 2.2621 2.2621 1.9115 1.9115 1.4794 1.4794
1.0301 1.0301 1.1117 1.1117 1.1194 1.0187 1.0187 0.8124 0.8124 0.8469
0.8469 0.5891 0.5891 0.7096 0.6597 0.6597 0.5914 0.4283 0.5086 0.5086
0.4246 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.28455444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51900804
PAW double counting = 18942.54683626 -18798.11892743
entropy T*S EENTRO = 0.06641058
eigenvalues EBANDS = -2143.71336689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42038342 eV
energy without entropy = -383.48679400 energy(sigma->0) = -383.44252028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3268516E-04 (-0.2197134E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1646816 magnetization
Broyden mixing:
rms(total) = 0.72279E-03 rms(broyden)= 0.72237E-03
rms(prec ) = 0.79024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
8.6823 5.7255 3.0003 2.2497 2.2497 2.6392 1.8933 1.8933 1.5261 1.5261
1.0311 1.0311 1.1549 1.1549 1.1591 1.1591 1.1513 0.8101 0.8101 0.8710
0.8710 0.7222 0.7222 0.5898 0.5898 0.6609 0.6609 0.5860 0.4283 0.5086
0.5086 0.4246 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.29331273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51918639
PAW double counting = 18942.43669400 -18798.00881301
entropy T*S EENTRO = 0.06641700
eigenvalues EBANDS = -2143.70479821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42041610 eV
energy without entropy = -383.48683310 energy(sigma->0) = -383.44255510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1470285E-04 (-0.9241789E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1646731 magnetization
Broyden mixing:
rms(total) = 0.36257E-03 rms(broyden)= 0.36188E-03
rms(prec ) = 0.38676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
8.6768 5.8461 3.0547 2.6982 2.2661 2.2661 2.2657 1.7025 1.7025 1.4928
1.4928 1.0319 1.0319 1.0682 1.0682 1.1154 1.0765 1.0765 0.8260 0.8260
0.7926 0.7926 0.7056 0.7056 0.5898 0.5898 0.7002 0.6854 0.5900 0.4283
0.5086 0.5086 0.4246 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.29844275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51938191
PAW double counting = 18942.40020283 -18797.97236825
entropy T*S EENTRO = 0.06644438
eigenvalues EBANDS = -2143.69985940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42043080 eV
energy without entropy = -383.48687519 energy(sigma->0) = -383.44257893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1241654E-04 (-0.1520081E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1646662 magnetization
Broyden mixing:
rms(total) = 0.19695E-03 rms(broyden)= 0.19656E-03
rms(prec ) = 0.21368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
8.8194 6.1731 3.5863 2.5849 2.2529 2.2529 2.2613 1.8435 1.8435 1.6579
1.4130 1.1946 1.1946 1.0318 1.0318 1.0580 1.0580 1.0017 0.8622 0.8622
0.7657 0.7657 0.8856 0.8031 0.6951 0.6951 0.5894 0.5894 0.5086 0.5086
0.6005 0.5835 0.4283 0.4246 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.29828627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51941619
PAW double counting = 18942.35132318 -18797.92349454
entropy T*S EENTRO = 0.06645189
eigenvalues EBANDS = -2143.70006413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42044322 eV
energy without entropy = -383.48689511 energy(sigma->0) = -383.44259385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6394705E-05 (-0.4471204E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1646662 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16570.32250487
-Hartree energ DENC = -22917.29813635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51930261
PAW double counting = 18942.32983338 -18797.90195928
entropy T*S EENTRO = 0.06644384
eigenvalues EBANDS = -2143.70014428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42044962 eV
energy without entropy = -383.48689346 energy(sigma->0) = -383.44259756
--------------------------------------------------------------------------------------------------------
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 -57.0447 2 -57.1921 3 -57.1288 4 -58.0540 5 -57.8406
6 -58.3189 7 -92.7850 8 -92.7982 9 -93.1618 10 -93.0200
11 -92.9885 12 -93.5853 13 -93.9787 14 -93.3625 15 -93.0410
16 -93.0311 17 -79.0646 18 -79.6962 19 -79.8103 20 -79.5203
21 -79.9535 22 -80.0951 23 -80.9704 24 -80.6227 25 -72.2030
26 -72.3744 27 -72.5602 28 -72.0850 29 -72.4466 30 -72.5112
31 -41.1928 32 -41.0990 33 -43.1825 34 -41.0208 35 -40.9962
36 -41.0591 37 -41.0096 38 -41.0291 39 -41.0567 40 -44.1416
41 -43.8629 42 -39.9593 43 -39.8730 44 -40.0356 45 -40.0213
46 -39.9373 47 -39.9936 48 -43.0647 49 -43.0985 50 -43.2249
51 -43.2441 52 -42.0669 53 -42.0151 54 -43.8373 55 -41.6437
56 -41.6120 57 -41.6928 58 -42.1130 59 -42.0755 60 -42.0788
61 -45.2646 62 -45.0289 63 -40.1047 64 -40.0295 65 -40.0817
66 -40.0580 67 -39.9785 68 -39.9450 69 -43.2174 70 -43.1822
71 -43.2106 72 -43.2238
E-fermi : -5.3937 XC(G=0): -1.0256 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4848 2.00000
2 -24.8958 2.00000
3 -24.5445 2.00000
4 -24.3243 2.00000
5 -23.9807 2.00000
6 -23.9377 2.00000
7 -23.7939 2.00000
8 -23.3520 2.00000
9 -20.7273 2.00000
10 -20.6917 2.00000
11 -20.5472 2.00000
12 -20.5300 2.00000
13 -19.7613 2.00000
14 -19.7150 2.00000
15 -17.5876 2.00000
16 -17.0802 2.00000
17 -16.7465 2.00000
18 -16.7193 2.00000
19 -16.1879 2.00000
20 -15.8673 2.00000
21 -14.2110 2.00000
22 -13.8127 2.00000
23 -13.5190 2.00000
24 -13.1199 2.00000
25 -12.9586 2.00000
26 -12.9240 2.00000
27 -12.7021 2.00000
28 -12.5875 2.00000
29 -12.2299 2.00000
30 -12.0758 2.00000
31 -11.7093 2.00000
32 -11.6496 2.00000
33 -11.6489 2.00000
34 -11.6106 2.00000
35 -11.4890 2.00000
36 -11.4253 2.00000
37 -10.9023 2.00000
38 -10.5303 2.00000
39 -10.4799 2.00000
40 -10.3974 2.00000
41 -10.1890 2.00000
42 -10.0388 2.00000
43 -9.8245 2.00000
44 -9.7986 2.00000
45 -9.7514 2.00000
46 -9.6986 2.00000
47 -9.6310 2.00000
48 -9.5673 2.00000
49 -9.4818 2.00000
50 -9.4222 2.00000
51 -9.3042 2.00000
52 -9.2643 2.00000
53 -9.1533 2.00000
54 -9.0811 2.00000
55 -8.9799 2.00000
56 -8.8839 2.00000
57 -8.7684 2.00000
58 -8.7390 2.00000
59 -8.6485 2.00000
60 -8.5666 2.00000
61 -8.5034 2.00000
62 -8.4791 2.00000
63 -8.3974 2.00000
64 -8.2897 2.00000
65 -8.1956 2.00000
66 -8.1778 2.00000
67 -8.0232 2.00000
68 -7.8531 2.00000
69 -7.7444 2.00000
70 -7.6220 2.00000
71 -7.5684 2.00000
72 -7.4702 2.00000
73 -7.4479 2.00000
74 -7.3634 2.00000
75 -7.3043 2.00000
76 -7.2449 2.00000
77 -7.2155 2.00000
78 -7.1156 2.00000
79 -6.9857 2.00000
80 -6.8790 2.00000
81 -6.7667 2.00000
82 -6.5425 2.00000
83 -6.4491 2.00000
84 -6.4259 2.00000
85 -6.2831 2.00000
86 -6.1832 2.00000
87 -6.1577 2.00000
88 -5.6250 2.06935
89 -5.6157 2.06620
90 -5.5951 2.05171
91 -5.5543 1.98158
92 -5.5117 1.83115
93 -1.0858 -0.00000
94 -0.5583 -0.00000
95 -0.4520 -0.00000
96 -0.3842 -0.00000
97 -0.3366 -0.00000
98 -0.2271 -0.00000
99 -0.1160 -0.00000
100 0.1079 0.00000
101 0.1494 0.00000
102 0.1703 0.00000
103 0.2223 0.00000
104 0.2951 0.00000
105 0.3697 0.00000
106 0.4071 0.00000
107 0.4172 0.00000
108 0.4675 0.00000
109 0.4829 0.00000
110 0.4991 0.00000
111 0.5618 0.00000
112 0.5734 0.00000
113 0.6351 0.00000
114 0.6774 0.00000
115 0.7173 0.00000
116 0.7345 0.00000
117 0.7628 0.00000
118 0.7850 0.00000
119 0.8223 0.00000
120 0.8864 0.00000
121 0.8913 0.00000
122 0.9383 0.00000
123 0.9526 0.00000
124 0.9616 0.00000
125 1.0002 0.00000
126 1.0316 0.00000
127 1.0744 0.00000
128 1.0796 0.00000
129 1.1074 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
10.147 13.493 0.000 -0.003 -0.002 -0.002 0.009 0.005
13.493 17.940 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.000 0.001 -4.288 -0.002 0.001 8.391 0.004 -0.002
-0.003 -0.004 -0.002 -4.283 -0.002 0.004 8.382 0.004
-0.002 -0.002 0.001 -0.002 -4.281 -0.002 0.004 8.378
-0.002 -0.002 8.391 0.004 -0.002 -18.552 -0.008 0.004
0.009 0.012 0.004 8.382 0.004 -0.008 -18.535 -0.008
0.005 0.007 -0.002 0.004 8.378 0.004 -0.008 -18.528
total augmentation occupancy for first ion, spin component: 1
7.306 -3.103 0.049 -0.161 -0.094 0.007 -0.025 -0.015
-3.103 1.343 -0.035 0.130 0.077 -0.003 0.014 0.009
0.049 -0.035 1.590 -0.005 -0.001 0.139 0.004 -0.003
-0.161 0.130 -0.005 1.597 -0.014 0.004 0.129 0.004
-0.094 0.077 -0.001 -0.014 1.613 -0.003 0.004 0.126
0.007 -0.003 0.139 0.004 -0.003 0.012 0.001 -0.000
-0.025 0.014 0.004 0.129 0.004 0.001 0.011 0.001
-0.015 0.009 -0.003 0.004 0.126 -0.000 0.001 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 4458.91224 5966.77405 6144.62390 1436.62138 999.93556 -2215.23360
Hartree 6203.55904 8036.96811 8676.76751 1189.49987 828.64926 -2027.85625
E(xc) -723.17649 -723.97812 -725.25383 0.67538 0.41933 -0.24374
Local -12595.18355-15981.98474-16857.41455 -2602.96376 -1800.55860 4246.16820
n-local -66.49936 -62.59034 -66.51313 0.53768 0.27640 0.71332
augment 8.35560 9.74952 13.54393 -1.16773 -1.10152 0.02156
Kinetic 2693.22130 2730.20616 2790.08183 -22.11060 -27.74510 -4.19563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0484676 -12.0926296 -11.4015876 1.0922106 -0.1246733 -0.6261330
in kB -1.4327858 -2.1527263 -2.0297072 0.1944350 -0.0221943 -0.1114640
external PRESSURE = -1.8717398 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
-----------------------------------------------------------------------------------------------
0.125E+03 -.466E+02 0.114E+03 -.124E+03 0.461E+02 -.111E+03 -.173E+01 0.473E+00 -.281E+01 0.527E-03 0.151E-03 -.201E-03
0.754E+01 0.153E+03 -.837E+02 -.866E+01 -.150E+03 0.828E+02 0.105E+01 -.294E+01 0.889E+00 0.806E-03 -.107E-03 0.136E-03
0.410E+02 0.135E+03 0.378E+02 -.412E+02 -.132E+03 -.375E+02 0.761E-01 -.291E+01 -.418E+00 0.713E-03 -.124E-03 -.138E-03
-.198E+03 -.952E+01 0.576E+02 0.196E+03 0.934E+01 -.554E+02 0.278E+01 0.362E+00 -.212E+01 0.318E-03 -.714E-03 -.184E-03
-.117E+03 0.648E+02 -.175E+03 0.116E+03 -.639E+02 0.172E+03 0.221E+00 -.938E+00 0.282E+01 0.560E-03 -.441E-03 -.334E-03
-.134E+03 -.969E+02 -.140E+03 0.134E+03 0.964E+02 0.138E+03 0.476E+00 0.484E+00 0.274E+01 0.151E-03 -.299E-03 -.436E-04
0.403E+02 0.199E+02 -.754E+01 -.366E+02 -.209E+02 0.683E+01 -.348E+01 0.103E+01 0.709E+00 0.633E-03 0.161E-03 -.597E-04
0.744E+02 0.288E+01 0.502E+02 -.762E+02 -.616E+01 -.514E+02 0.167E+01 0.321E+01 0.120E+01 0.540E-03 -.217E-04 -.138E-03
0.179E+03 -.144E+03 -.229E+02 -.181E+03 0.146E+03 0.237E+02 0.195E+01 -.200E+01 -.827E+00 0.540E-03 0.114E-02 -.417E-04
0.643E+02 0.712E+02 -.139E+03 -.638E+02 -.721E+02 0.141E+03 -.472E+00 0.854E+00 -.207E+01 0.735E-04 -.189E-03 0.900E-03
0.937E+02 0.179E+03 0.733E+00 -.936E+02 -.181E+03 -.184E+01 -.612E-01 0.213E+01 0.111E+01 0.278E-03 -.816E-03 0.669E-03
-.149E+03 0.104E+02 -.434E+02 0.150E+03 -.897E+01 0.465E+02 -.834E+00 -.152E+01 -.321E+01 0.619E-03 -.639E-03 -.310E-03
-.146E+03 -.753E+02 -.281E+02 0.148E+03 0.739E+02 0.307E+02 -.213E+01 0.144E+01 -.260E+01 0.197E-03 -.386E-03 -.723E-04
-.839E+01 0.477E+02 0.184E+03 0.731E+01 -.493E+02 -.188E+03 0.115E+01 0.152E+01 0.377E+01 0.190E-02 -.252E-03 0.148E-03
0.392E+02 0.135E+03 -.685E+02 -.408E+02 -.136E+03 0.704E+02 0.177E+01 0.123E+01 -.180E+01 0.149E-02 0.923E-03 0.843E-03
-.141E+03 0.157E+03 -.505E+02 0.143E+03 -.158E+03 0.513E+02 -.178E+01 0.109E+01 -.862E+00 0.295E-02 0.194E-02 -.175E-02
0.915E+02 -.214E+03 -.280E+03 -.118E+03 0.223E+03 0.307E+03 0.266E+02 -.841E+01 -.266E+02 0.784E-03 0.289E-03 0.212E-03
0.177E+03 -.689E+02 0.607E+02 -.178E+03 0.665E+02 -.750E+02 0.636E+00 0.241E+01 0.143E+02 0.113E-02 0.100E-02 -.258E-03
-.674E+00 -.181E+03 -.235E+03 -.283E+02 0.183E+03 0.256E+03 0.290E+02 -.224E+01 -.204E+02 0.849E-03 0.995E-05 -.523E-04
0.136E+03 -.242E+03 0.269E+03 -.166E+03 0.264E+03 -.281E+03 0.305E+02 -.217E+02 0.116E+02 0.693E-03 -.107E-03 -.165E-03
0.355E+02 -.463E+02 0.642E+01 -.653E+02 0.272E+02 -.305E+01 0.299E+02 0.193E+02 -.339E+01 0.866E-03 -.537E-03 -.199E-03
-.122E+03 0.746E+02 0.107E+03 0.125E+03 -.756E+02 -.107E+03 -.214E+01 0.105E+01 -.278E+00 0.185E-02 -.121E-02 -.547E-03
0.587E+02 -.261E+03 0.454E+02 -.709E+02 0.232E+03 -.483E+02 0.123E+02 0.286E+02 0.283E+01 0.432E-03 -.332E-03 -.126E-03
-.240E+03 -.208E+03 0.185E+03 0.236E+03 0.195E+03 -.219E+03 0.377E+01 0.130E+02 0.348E+02 0.120E-03 -.455E-03 -.107E-03
0.139E+03 0.518E+02 -.528E+02 -.138E+03 -.529E+02 0.530E+02 -.576E+00 0.990E+00 -.172E+00 0.583E-03 0.272E-03 0.685E-03
0.149E+03 0.103E+03 0.162E+03 -.151E+03 -.119E+03 -.161E+03 0.132E+01 0.152E+02 -.117E+01 -.968E-05 0.453E-03 -.622E-03
0.198E+03 -.207E+02 -.110E+03 -.194E+03 0.117E+02 0.122E+03 -.393E+01 0.905E+01 -.117E+02 -.697E-03 0.340E-03 0.503E-03
-.590E+02 0.132E+03 0.261E+02 0.591E+02 -.133E+03 -.262E+02 -.245E+00 0.457E+00 0.501E-01 0.388E-02 0.906E-03 -.115E-03
-.251E+03 0.645E+02 0.575E+02 0.254E+03 -.758E+02 -.524E+02 -.295E+01 0.113E+02 -.510E+01 0.707E-03 -.991E-03 0.557E-03
0.723E+02 0.173E+03 0.802E+02 -.765E+02 -.176E+03 -.678E+02 0.420E+01 0.309E+01 -.124E+02 0.128E-02 0.566E-03 -.851E-04
0.453E+02 0.327E+02 0.710E+02 -.469E+02 -.360E+02 -.747E+02 0.162E+01 0.329E+01 0.372E+01 0.143E-03 0.241E-04 -.792E-04
0.530E+02 -.750E+02 0.379E+02 -.551E+02 0.797E+02 -.390E+02 0.210E+01 -.470E+01 0.119E+01 0.102E-03 0.608E-04 -.482E-04
-.602E+02 -.641E+02 -.347E+02 0.676E+02 0.670E+02 0.336E+02 -.741E+01 -.292E+01 0.109E+01 0.173E-03 0.532E-04 0.189E-04
0.169E+02 0.758E+02 0.273E+02 -.181E+02 -.796E+02 -.309E+02 0.120E+01 0.377E+01 0.362E+01 0.220E-03 -.685E-04 -.409E-05
0.210E+02 0.453E+02 -.712E+02 -.234E+02 -.468E+02 0.759E+02 0.231E+01 0.141E+01 -.466E+01 0.212E-03 -.443E-04 0.818E-04
-.480E+02 0.363E+02 -.369E+02 0.534E+02 -.364E+02 0.377E+02 -.532E+01 0.849E-01 -.822E+00 0.199E-03 -.468E-04 0.405E-04
-.303E+02 0.354E+02 0.161E+01 0.359E+02 -.354E+02 -.178E+01 -.561E+01 0.516E-01 0.165E+00 0.212E-03 -.517E-04 -.345E-04
0.327E+02 0.478E+02 0.665E+02 -.345E+02 -.500E+02 -.710E+02 0.171E+01 0.207E+01 0.463E+01 0.158E-03 -.333E-04 -.562E-04
0.152E+02 0.658E+02 -.394E+02 -.169E+02 -.691E+02 0.435E+02 0.159E+01 0.313E+01 -.411E+01 0.179E-03 -.565E-04 -.407E-05
-.802E+02 -.499E+02 -.495E+02 0.882E+02 0.518E+02 0.503E+02 -.797E+01 -.206E+01 -.853E+00 0.144E-03 -.162E-04 -.980E-06
-.596E+02 -.261E+02 0.718E+02 0.675E+02 0.255E+02 -.745E+02 -.784E+01 0.558E+00 0.260E+01 0.145E-03 -.357E-04 -.341E-04
0.272E+02 -.503E+02 -.383E+02 -.272E+02 0.522E+02 0.408E+02 0.182E-01 -.188E+01 -.247E+01 0.799E-04 0.238E-03 0.780E-04
0.551E+02 -.407E+02 0.320E+02 -.569E+02 0.419E+02 -.343E+02 0.177E+01 -.119E+01 0.227E+01 -.239E-04 0.275E-03 -.770E-04
0.234E+02 0.527E+02 -.280E+02 -.238E+02 -.557E+02 0.285E+02 0.405E+00 0.304E+01 -.495E+00 -.107E-04 -.181E-03 0.176E-03
-.623E+01 -.666E+01 -.517E+02 0.822E+01 0.786E+01 0.537E+02 -.200E+01 -.121E+01 -.206E+01 0.138E-03 0.515E-04 0.229E-03
-.105E+02 0.556E+02 -.240E+01 0.132E+02 -.571E+02 0.261E+01 -.267E+01 0.152E+01 -.193E+00 0.284E-03 -.230E-03 0.917E-04
0.492E+02 0.505E+02 -.471E+01 -.515E+02 -.524E+02 0.550E+01 0.230E+01 0.188E+01 -.801E+00 -.170E-03 -.262E-03 0.102E-03
-.292E+02 -.337E+01 0.683E+02 0.350E+02 0.539E+01 -.722E+02 -.577E+01 -.202E+01 0.382E+01 0.561E-03 0.207E-03 -.471E-03
0.894E+02 -.230E+02 0.492E+02 -.954E+02 0.262E+02 -.516E+02 0.596E+01 -.328E+01 0.239E+01 -.584E-03 0.331E-03 -.339E-03
0.342E+02 -.798E+02 -.315E+02 -.344E+02 0.868E+02 0.332E+02 0.132E+00 -.701E+01 -.161E+01 -.104E-03 0.272E-03 0.122E-03
0.940E+02 0.171E+02 0.234E+02 -.100E+03 -.190E+02 -.269E+02 0.595E+01 0.198E+01 0.352E+01 -.317E-03 -.374E-05 -.262E-04
-.100E+03 0.150E+02 -.631E+01 0.105E+03 -.166E+02 0.750E+01 -.487E+01 0.151E+01 -.125E+01 0.272E-04 -.210E-03 -.562E-04
-.380E+02 -.693E+01 0.838E+02 0.378E+02 0.692E+01 -.890E+02 0.233E+00 -.147E-01 0.525E+01 0.735E-04 -.189E-03 -.216E-04
0.996E+00 -.848E+02 0.128E+02 -.962E-01 0.924E+02 -.136E+02 -.876E+00 -.749E+01 0.825E+00 0.109E-03 -.111E-03 -.251E-04
-.761E+02 0.419E+02 -.411E+02 0.807E+02 -.449E+02 0.417E+02 -.454E+01 0.291E+01 -.577E+00 0.111E-03 -.119E-03 -.145E-03
0.200E+02 0.526E+02 -.538E+02 -.241E+02 -.560E+02 0.550E+02 0.412E+01 0.332E+01 -.118E+01 0.154E-03 -.807E-04 -.665E-04
-.249E+02 -.263E+02 -.793E+02 0.249E+02 0.302E+02 0.832E+02 0.439E-01 -.379E+01 -.385E+01 0.986E-04 -.909E-04 -.543E-04
-.152E+02 -.766E+02 -.430E+02 0.143E+02 0.816E+02 0.445E+02 0.907E+00 -.504E+01 -.152E+01 0.349E-04 -.744E-04 -.110E-04
-.864E+02 -.553E+01 -.371E+02 0.915E+02 0.440E+01 0.382E+02 -.515E+01 0.113E+01 -.113E+01 -.408E-05 -.771E-04 -.186E-04
0.829E+00 0.732E+01 -.693E+02 -.382E+01 -.104E+02 0.726E+02 0.302E+01 0.309E+01 -.319E+01 0.597E-04 -.657E-04 -.280E-04
0.392E+02 -.125E+03 0.843E+01 -.423E+02 0.133E+03 -.877E+01 0.314E+01 -.774E+01 0.328E+00 0.537E-04 -.265E-04 -.175E-04
-.776E+02 -.101E+03 -.164E+02 0.818E+02 0.107E+03 0.192E+02 -.418E+01 -.660E+01 -.277E+01 0.107E-04 -.596E-04 -.119E-04
0.363E+02 0.111E+02 0.450E+02 -.392E+02 -.111E+02 -.458E+02 0.294E+01 0.757E-01 0.872E+00 0.285E-03 0.493E-04 0.253E-04
-.315E+02 -.295E+01 0.644E+02 0.333E+02 0.355E+01 -.668E+02 -.182E+01 -.593E+00 0.242E+01 0.431E-03 -.207E-03 0.244E-03
-.121E+02 0.537E+02 -.346E+02 0.132E+02 -.558E+02 0.365E+02 -.119E+01 0.212E+01 -.188E+01 0.316E-03 0.145E-03 0.105E-03
0.361E+02 0.184E+02 -.231E+02 -.384E+02 -.168E+02 0.245E+02 0.235E+01 -.154E+01 -.137E+01 0.210E-03 0.131E-03 0.131E-03
-.374E+02 0.248E+02 -.492E+02 0.380E+02 -.246E+02 0.522E+02 -.607E+00 -.180E+00 -.299E+01 0.274E-03 0.206E-03 -.629E-03
-.317E+02 0.596E+02 0.927E+01 0.319E+02 -.625E+02 -.101E+02 -.244E+00 0.292E+01 0.881E+00 0.353E-03 0.683E-03 -.339E-04
-.768E+02 -.468E+02 -.247E+02 0.798E+02 0.525E+02 0.279E+02 -.304E+01 -.568E+01 -.324E+01 -.736E-03 -.139E-02 -.727E-03
-.471E+02 0.698E+01 0.876E+02 0.478E+02 -.666E+01 -.948E+02 -.671E+00 -.326E+00 0.717E+01 -.159E-03 -.111E-03 0.173E-02
0.622E+02 -.327E+01 0.599E+02 -.672E+02 0.634E+01 -.642E+02 0.501E+01 -.305E+01 0.424E+01 -.142E-03 0.236E-03 -.269E-03
-.299E+02 0.787E+02 0.491E+02 0.335E+02 -.840E+02 -.526E+02 -.356E+01 0.526E+01 0.343E+01 0.415E-03 -.238E-03 -.215E-03
-----------------------------------------------------------------------------------------------
-.102E+03 -.523E+02 0.979E+01 0.853E-13 0.568E-13 0.568E-13 0.102E+03 0.523E+02 -.979E+01 0.285E-01 -.581E-03 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.09381 11.65250 6.17136 -0.135495 -0.047945 0.054407
11.01956 9.41935 8.36058 -0.069511 0.032396 -0.026193
13.65578 10.04046 5.87470 -0.200402 -0.024332 -0.046067
18.72887 12.25447 5.24915 0.003199 0.179006 0.075027
17.65881 10.33005 7.55581 0.028766 0.020198 0.048145
18.99707 14.33625 7.59070 -0.009227 0.005534 -0.015654
10.43449 11.12034 7.84182 0.193396 0.092535 -0.004379
12.94423 11.75377 6.08966 -0.064048 -0.065931 -0.046170
7.27757 11.18535 8.34919 0.159469 0.086989 -0.078483
6.04790 9.45157 10.46878 0.009157 -0.049952 0.092229
6.73271 8.26743 7.72607 0.016509 -0.078624 0.005420
17.41477 11.02747 5.84454 0.146419 -0.076408 -0.123798
18.53636 14.03457 5.80027 0.043707 0.038845 0.054967
17.09413 8.50615 3.76634 0.077283 -0.117031 0.011474
16.15449 5.79338 4.74510 0.125706 0.148283 0.062956
19.09596 6.40801 4.77396 0.092063 0.058494 -0.076842
10.84341 12.26118 8.97540 0.006506 -0.037104 -0.054167
8.79105 11.07737 7.74218 -0.219311 -0.009526 0.036610
13.38946 12.43276 7.56249 -0.028401 0.060439 0.058329
13.32589 12.77350 4.83437 0.009787 0.039245 -0.076953
15.98247 11.86882 5.81186 0.043634 0.184956 -0.015724
17.31378 9.75072 4.81947 0.025327 0.045549 0.009328
16.88997 14.34961 5.61318 0.078578 -0.003093 -0.051499
19.37381 15.03997 4.77713 0.050095 -0.035570 -0.014881
6.70077 9.62018 8.85259 -0.042457 -0.048648 0.009703
6.55648 8.68893 6.06891 0.017187 0.025425 0.006854
4.53677 10.23330 10.77796 -0.001680 0.008164 -0.004010
17.45806 6.94161 4.42433 -0.117550 -0.005138 -0.013889
20.33198 7.31879 3.99638 -0.026226 -0.007851 0.044798
15.46068 4.93050 3.42743 0.000628 -0.000626 0.007915
10.75946 10.94734 5.38896 0.002114 0.050399 0.039299
10.65620 12.63754 5.93068 0.019763 -0.035230 0.019339
11.75001 12.60222 8.82338 -0.059435 -0.029191 0.023742
10.77300 8.65085 7.61208 0.005068 -0.018872 0.022538
10.54354 9.13572 9.31062 -0.021591 -0.025958 0.024287
12.10742 9.40751 8.51859 0.001470 -0.001060 0.031229
14.74314 10.02150 5.84813 0.069588 -0.003350 -0.009136
13.29116 9.61813 4.92583 -0.063852 -0.128827 0.057292
13.32290 9.41007 6.70893 -0.077644 -0.167734 -0.074675
14.32789 12.66769 7.64341 0.050275 -0.090026 -0.002724
14.24994 12.69417 4.54735 0.068805 -0.062034 -0.076166
7.23677 12.07221 9.54911 -0.046692 0.006463 0.033659
6.42272 11.75058 7.26926 -0.046016 0.004274 -0.009112
5.85395 7.98834 10.68604 -0.002404 0.024982 0.003276
7.00262 10.03923 11.45095 -0.010252 -0.009920 -0.019921
8.03295 7.53669 7.81787 -0.029322 0.030069 0.015562
5.60491 7.37275 8.12475 0.009590 0.012807 -0.014091
7.36963 8.98767 5.53570 -0.000903 -0.002391 0.001410
5.72004 9.16283 5.73865 -0.029366 0.017743 -0.021661
4.51862 11.22857 10.99048 -0.001920 -0.004100 0.009355
3.69989 9.96034 10.26739 -0.022169 -0.002007 0.000520
19.75358 11.93944 5.52070 -0.104016 -0.064290 -0.067454
18.67142 12.26371 4.14292 0.062685 -0.033039 0.084429
16.12680 12.84266 5.70287 0.024480 0.034598 0.018164
18.58345 9.74739 7.66304 0.062460 -0.018726 -0.041574
16.81875 9.65925 7.78604 -0.049569 -0.061990 -0.026538
17.65490 11.11121 8.32682 0.054613 0.107860 0.047823
18.80850 15.38111 7.88848 0.016717 -0.038605 -0.017063
20.05113 14.10413 7.80933 -0.028296 0.006676 -0.041801
18.37319 13.69654 8.23510 0.030858 0.023775 0.026741
16.54892 15.25637 5.58211 0.043121 0.023027 -0.005790
19.85246 15.80610 5.13029 -0.040546 -0.074887 0.034503
15.65854 8.45557 3.34640 0.050655 0.060557 0.028850
17.97328 8.79469 2.59569 -0.043618 0.005029 -0.006172
16.75859 4.76955 5.65160 -0.029852 0.025506 -0.004184
15.03486 6.53606 5.38683 -0.016631 -0.016755 -0.003331
19.39396 6.51047 6.23591 -0.001531 0.006089 -0.020004
19.19211 4.98227 4.33443 -0.031097 0.017100 0.014946
20.75038 8.12663 4.44788 -0.018845 -0.007026 -0.011860
20.41887 7.37238 2.98479 -0.010359 0.000215 0.036960
14.76723 5.36381 2.82446 -0.017309 0.019213 -0.024582
15.96887 4.19908 2.93769 0.017864 0.001356 -0.005533
-----------------------------------------------------------------------------------
total drift: -0.021401 0.010013 -0.007755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4204496155 eV
energy without entropy= -383.4868934573 energy(sigma->0) = -383.44259756
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.498 0.013 2.183
2 0.672 1.505 0.017 2.195
3 0.674 1.513 0.018 2.205
4 0.670 1.484 0.013 2.167
5 0.672 1.509 0.017 2.198
6 0.671 1.503 0.017 2.191
7 0.667 0.961 0.334 1.963
8 0.674 0.965 0.319 1.958
9 0.674 0.970 0.277 1.921
10 0.679 0.983 0.236 1.898
11 0.680 0.980 0.236 1.896
12 0.664 0.956 0.335 1.955
13 0.671 0.952 0.313 1.936
14 0.670 0.959 0.274 1.903
15 0.677 0.979 0.235 1.892
16 0.678 0.976 0.238 1.893
17 1.244 2.946 0.011 4.201
18 1.233 2.982 0.004 4.220
19 1.244 2.947 0.010 4.201
20 1.248 2.942 0.011 4.201
21 1.246 2.955 0.010 4.211
22 1.230 2.987 0.004 4.220
23 1.238 2.963 0.009 4.210
24 1.243 2.947 0.010 4.200
25 0.977 2.190 0.006 3.173
26 0.962 2.239 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.973 2.193 0.006 3.172
29 0.958 2.245 0.013 3.216
30 0.962 2.239 0.014 3.215
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.162 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 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 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 0.161 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 0.157 0.002 0.000 0.160
54 0.145 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 324.888
User time (sec): 318.366
System time (sec): 6.522
Elapsed time (sec): 324.993
Maximum memory used (kb): 2962648.
Average memory used (kb): N/A
Minor page faults: 288133
Major page faults: 0
Voluntary context switches: 4051