./iterations/neb0_image04_iter28_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 02:20:51
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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.359 0.449 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.595 0.537 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.341 0.534 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.425 0.572 0.409- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.235 0.537 0.558- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.216 0.392 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.645 0.341 0.316- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.354 0.591 0.599- 33 0.98 7 1.66
18 0.286 0.533 0.516- 9 1.64 7 1.65
19 0.438 0.607 0.507- 40 0.97 8 1.68
20 0.438 0.624 0.326- 41 0.98 8 1.66
21 0.534 0.607 0.382- 54 0.99 12 1.67
22 0.585 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.769 0.317- 62 0.97 13 1.66
25 0.215 0.459 0.592- 9 1.74 10 1.75 11 1.76
26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.291- 14 1.73 16 1.76 15 1.76
29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72
30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72
31 0.354 0.525 0.361- 1 1.10
32 0.348 0.609 0.396- 1 1.10
33 0.384 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.435 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.492 0.501 0.391- 3 1.10
38 0.447 0.467 0.331- 3 1.10
39 0.450 0.456 0.448- 3 1.10
40 0.469 0.621 0.514- 19 0.97
41 0.470 0.624 0.313- 20 0.98
42 0.233 0.582 0.638- 9 1.50
43 0.206 0.565 0.486- 9 1.49
44 0.186 0.378 0.714- 10 1.49
45 0.225 0.480 0.765- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.427 0.370- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.540 0.735- 27 1.02
51 0.115 0.476 0.686- 27 1.02
52 0.661 0.613 0.369- 4 1.10
53 0.626 0.632 0.276- 4 1.11
54 0.538 0.656 0.378- 21 0.99
55 0.627 0.510 0.505- 5 1.10
56 0.569 0.502 0.523- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.726 0.513- 6 1.10
60 0.621 0.706 0.552- 6 1.10
61 0.556 0.781 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.531 0.442 0.219- 14 1.49
64 0.607 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.02
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 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)
0.363745570 0.561072550 0.412937460
0.359446280 0.449272520 0.558216590
0.456242770 0.491075190 0.393872980
0.627241190 0.631555150 0.350071690
0.594925300 0.537101800 0.502470050
0.639509500 0.737059810 0.503823260
0.340540500 0.534492250 0.523491400
0.425320320 0.571662360 0.408658430
0.235203440 0.537256630 0.557704380
0.193018960 0.450961310 0.699358450
0.216004510 0.391590560 0.516873530
0.584231260 0.569207650 0.387569550
0.621464060 0.720049120 0.386631440
0.578190910 0.444194530 0.247502350
0.547164950 0.309804660 0.314119220
0.645362660 0.340772010 0.315795230
0.353678350 0.591287990 0.599466610
0.285590610 0.532710950 0.516388330
0.438331060 0.606801690 0.507377930
0.438014570 0.623517080 0.325734490
0.534458570 0.606540080 0.382214970
0.584562120 0.504712610 0.320300820
0.566561450 0.734855580 0.375215750
0.649063900 0.769456310 0.316704390
0.215489340 0.459291870 0.591932500
0.209929840 0.412637710 0.406390680
0.142585420 0.489918750 0.719704300
0.590718100 0.366058930 0.290602680
0.686340610 0.386987600 0.264621590
0.523262100 0.266641900 0.226957960
0.353879360 0.525372510 0.360537700
0.348305030 0.609491910 0.395855330
0.383565930 0.609620520 0.589902950
0.350744360 0.410699650 0.508885030
0.343704220 0.435486970 0.621910100
0.395772830 0.448042310 0.568217860
0.492205440 0.500770280 0.390872430
0.446758340 0.466816430 0.330852710
0.450042820 0.455636790 0.448433400
0.469222980 0.620674570 0.513552060
0.469945730 0.623916510 0.313393060
0.233484530 0.581560430 0.637972930
0.206286310 0.565468700 0.486085100
0.186371950 0.377833500 0.713685250
0.224583330 0.480133030 0.765460140
0.259294090 0.354962980 0.522697150
0.178411620 0.346942510 0.543527160
0.236943260 0.427405840 0.370491580
0.181965330 0.436179820 0.384324150
0.141832470 0.539549440 0.734543330
0.114576210 0.476195990 0.686072270
0.660627220 0.613242210 0.368764120
0.626254010 0.632298500 0.276437750
0.537540440 0.655613930 0.377788770
0.627017750 0.510474970 0.505373560
0.568744630 0.501645290 0.522684570
0.595804040 0.577655450 0.552063250
0.634234320 0.789833550 0.522012110
0.675095610 0.725639360 0.513208850
0.620511010 0.706496390 0.551563200
0.555981850 0.780638390 0.372190710
0.667011670 0.805096760 0.341770170
0.530568640 0.442179750 0.218718200
0.607448950 0.460241130 0.170055640
0.567095500 0.259016430 0.375200940
0.510341600 0.347742440 0.357270870
0.654608630 0.346855330 0.413293330
0.649184180 0.269359670 0.287646970
0.699713730 0.427721470 0.294920100
0.689353010 0.389898660 0.197238760
0.501012280 0.289819800 0.186209710
0.540678890 0.231158900 0.193159340
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)
0.36374557 0.56107255 0.41293746
0.35944628 0.44927252 0.55821659
0.45624277 0.49107519 0.39387298
0.62724119 0.63155515 0.35007169
0.59492530 0.53710180 0.50247005
0.63950950 0.73705981 0.50382326
0.34054050 0.53449225 0.52349140
0.42532032 0.57166236 0.40865843
0.23520344 0.53725663 0.55770438
0.19301896 0.45096131 0.69935845
0.21600451 0.39159056 0.51687353
0.58423126 0.56920765 0.38756955
0.62146406 0.72004912 0.38663144
0.57819091 0.44419453 0.24750235
0.54716495 0.30980466 0.31411922
0.64536266 0.34077201 0.31579523
0.35367835 0.59128799 0.59946661
0.28559061 0.53271095 0.51638833
0.43833106 0.60680169 0.50737793
0.43801457 0.62351708 0.32573449
0.53445857 0.60654008 0.38221497
0.58456212 0.50471261 0.32030082
0.56656145 0.73485558 0.37521575
0.64906390 0.76945631 0.31670439
0.21548934 0.45929187 0.59193250
0.20992984 0.41263771 0.40639068
0.14258542 0.48991875 0.71970430
0.59071810 0.36605893 0.29060268
0.68634061 0.38698760 0.26462159
0.52326210 0.26664190 0.22695796
0.35387936 0.52537251 0.36053770
0.34830503 0.60949191 0.39585533
0.38356593 0.60962052 0.58990295
0.35074436 0.41069965 0.50888503
0.34370422 0.43548697 0.62191010
0.39577283 0.44804231 0.56821786
0.49220544 0.50077028 0.39087243
0.44675834 0.46681643 0.33085271
0.45004282 0.45563679 0.44843340
0.46922298 0.62067457 0.51355206
0.46994573 0.62391651 0.31339306
0.23348453 0.58156043 0.63797293
0.20628631 0.56546870 0.48608510
0.18637195 0.37783350 0.71368525
0.22458333 0.48013303 0.76546014
0.25929409 0.35496298 0.52269715
0.17841162 0.34694251 0.54352716
0.23694326 0.42740584 0.37049158
0.18196533 0.43617982 0.38432415
0.14183247 0.53954944 0.73454333
0.11457621 0.47619599 0.68607227
0.66062722 0.61324221 0.36876412
0.62625401 0.63229850 0.27643775
0.53754044 0.65561393 0.37778877
0.62701775 0.51047497 0.50537356
0.56874463 0.50164529 0.52268457
0.59580404 0.57765545 0.55206325
0.63423432 0.78983355 0.52201211
0.67509561 0.72563936 0.51320885
0.62051101 0.70649639 0.55156320
0.55598185 0.78063839 0.37219071
0.66701167 0.80509676 0.34177017
0.53056864 0.44217975 0.21871820
0.60744895 0.46024113 0.17005564
0.56709550 0.25901643 0.37520094
0.51034160 0.34774244 0.35727087
0.65460863 0.34685533 0.41329333
0.64918418 0.26935967 0.28764697
0.69971373 0.42772147 0.29492010
0.68935301 0.38989866 0.19723876
0.50101228 0.28981980 0.18620971
0.54067889 0.23115890 0.19315934
position of ions in cartesian coordinates (Angst):
10.91236710 11.22145100 6.19406190
10.78338840 8.98545040 8.37324885
13.68728310 9.82150380 5.90809470
18.81723570 12.63110300 5.25107535
17.84775900 10.74203600 7.53705075
19.18528500 14.74119620 7.55734890
10.21621500 10.68984500 7.85237100
12.75960960 11.43324720 6.12987645
7.05610320 10.74513260 8.36556570
5.79056880 9.01922620 10.49037675
6.48013530 7.83181120 7.75310295
17.52693780 11.38415300 5.81354325
18.64392180 14.40098240 5.79947160
17.34572730 8.88389060 3.71253525
16.41494850 6.19609320 4.71178830
19.36087980 6.81544020 4.73692845
10.61035050 11.82575980 8.99199915
8.56771830 10.65421900 7.74582495
13.14993180 12.13603380 7.61066895
13.14043710 12.47034160 4.88601735
16.03375710 12.13080160 5.73322455
17.53686360 10.09425220 4.80451230
16.99684350 14.69711160 5.62823625
19.47191700 15.38912620 4.75056585
6.46468020 9.18583740 8.87898750
6.29789520 8.25275420 6.09586020
4.27756260 9.79837500 10.79556450
17.72154300 7.32117860 4.35904020
20.59021830 7.73975200 3.96932385
15.69786300 5.33283800 3.40436940
10.61638080 10.50745020 5.40806550
10.44915090 12.18983820 5.93782995
11.50697790 12.19241040 8.84854425
10.52233080 8.21399300 7.63327545
10.31112660 8.70973940 9.32865150
11.87318490 8.96084620 8.52326790
14.76616320 10.01540560 5.86308645
13.40275020 9.33632860 4.96279065
13.50128460 9.11273580 6.72650100
14.07668940 12.41349140 7.70328090
14.09837190 12.47833020 4.70089590
7.00453590 11.63120860 9.56959395
6.18858930 11.30937400 7.29127650
5.59115850 7.55667000 10.70527875
6.73749990 9.60266060 11.48190210
7.77882270 7.09925960 7.84045725
5.35234860 6.93885020 8.15290740
7.10829780 8.54811680 5.55737370
5.45895990 8.72359640 5.76486225
4.25497410 10.79098880 11.01814995
3.43728630 9.52391980 10.29108405
19.81881660 12.26484420 5.53146180
18.78762030 12.64597000 4.14656625
16.12621320 13.11227860 5.66683155
18.81053250 10.20949940 7.58060340
17.06233890 10.03290580 7.84026855
17.87412120 11.55310900 8.28094875
19.02702960 15.79667100 7.83018165
20.25286830 14.51278720 7.69813275
18.61533030 14.12992780 8.27344800
16.67945550 15.61276780 5.58286065
20.01035010 16.10193520 5.12655255
15.91705920 8.84359500 3.28077300
18.22346850 9.20482260 2.55083460
17.01286500 5.18032860 5.62801410
15.31024800 6.95484880 5.35906305
19.63825890 6.93710660 6.19939995
19.47552540 5.38719340 4.31470455
20.99141190 8.55442940 4.42380150
20.68059030 7.79797320 2.95858140
15.03036840 5.79639600 2.79314565
16.22036670 4.62317800 2.89739010
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2383
Maximum index for augmentation-charges 4254 (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 : 322
total energy-change (2. order) : 0.1511267E+04 (-0.4353360E+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 = 15958.53874246
-Hartree energ DENC = -21475.84596130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03751077
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04688494
eigenvalues EBANDS = -1041.35974982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.26737923 eV
energy without entropy = 1511.22049429 energy(sigma->0) = 1511.25175092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257036E+04 (-0.1180222E+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 = 15958.53874246
-Hartree energ DENC = -21475.84596130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03751077
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05082630
eigenvalues EBANDS = -2298.39952991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.23154050 eV
energy without entropy = 254.18071420 energy(sigma->0) = 254.21459840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6085292E+03 (-0.6048587E+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 = 15958.53874246
-Hartree energ DENC = -21475.84596130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03751077
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02632074
eigenvalues EBANDS = -2906.90418196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.29761711 eV
energy without entropy = -354.32393785 energy(sigma->0) = -354.30639069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7881724E+02 (-0.7847449E+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 = 15958.53874246
-Hartree energ DENC = -21475.84596130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03751077
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03368222
eigenvalues EBANDS = -2985.72878208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11485575 eV
energy without entropy = -433.14853797 energy(sigma->0) = -433.12608316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1858261E+01 (-0.1854942E+01)
number of electron 183.9999982 magnetization
augmentation part 8.2858689 magnetization
Broyden mixing:
rms(total) = 0.42594E+01 rms(broyden)= 0.42569E+01
rms(prec ) = 0.44188E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -21475.84596130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03751077
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400637
eigenvalues EBANDS = -2987.58736756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97311708 eV
energy without entropy = -435.00712345 energy(sigma->0) = -434.98445254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4580867E+02 (-0.1484998E+02)
number of electron 183.9999987 magnetization
augmentation part 6.4064832 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -21901.05398594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30889598
PAW double counting = 10128.05005898 -9982.55264514
entropy T*S EENTRO = 0.04254971
eigenvalues EBANDS = -2536.73976646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.16444482 eV
energy without entropy = -389.20699453 energy(sigma->0) = -389.17862805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3457640E+01 (-0.1260106E+01)
number of electron 183.9999989 magnetization
augmentation part 6.1079523 magnetization
Broyden mixing:
rms(total) = 0.10364E+01 rms(broyden)= 0.10361E+01
rms(prec ) = 0.10610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
1.2909 1.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22041.42766487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52812924
PAW double counting = 15056.89838953 -14912.13905816
entropy T*S EENTRO = 0.04571109
eigenvalues EBANDS = -2400.39276000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.70680512 eV
energy without entropy = -385.75251621 energy(sigma->0) = -385.72204215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1415507E+01 (-0.2017699E+00)
number of electron 183.9999987 magnetization
augmentation part 6.2074567 magnetization
Broyden mixing:
rms(total) = 0.42836E+00 rms(broyden)= 0.42827E+00
rms(prec ) = 0.44869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.2646 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22113.02335625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46186285
PAW double counting = 17259.88089269 -17115.33666907
entropy T*S EENTRO = 0.05238747
eigenvalues EBANDS = -2331.10686418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.29129845 eV
energy without entropy = -384.34368591 energy(sigma->0) = -384.30876094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5258536E+00 (-0.2189484E+00)
number of electron 183.9999988 magnetization
augmentation part 6.1780063 magnetization
Broyden mixing:
rms(total) = 0.12120E+00 rms(broyden)= 0.12099E+00
rms(prec ) = 0.13948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.3254 1.0620 1.0620 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22193.39034359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60989941
PAW double counting = 18909.31885694 -18765.08388322
entropy T*S EENTRO = 0.02017853
eigenvalues EBANDS = -2254.02060096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76544483 eV
energy without entropy = -383.78562336 energy(sigma->0) = -383.77217100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7025309E-01 (-0.1324996E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1659495 magnetization
Broyden mixing:
rms(total) = 0.89286E-01 rms(broyden)= 0.89243E-01
rms(prec ) = 0.10560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
2.2760 1.2615 0.9165 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22211.37557109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15582385
PAW double counting = 19020.20300035 -18875.94882500
entropy T*S EENTRO = 0.02565910
eigenvalues EBANDS = -2236.53572701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69519174 eV
energy without entropy = -383.72085084 energy(sigma->0) = -383.70374477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2896085E-01 (-0.1869199E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1675547 magnetization
Broyden mixing:
rms(total) = 0.83647E-01 rms(broyden)= 0.83397E-01
rms(prec ) = 0.98112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.2074 1.5578 1.0754 1.0754 0.7852 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22225.96126124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37727245
PAW double counting = 19002.29988729 -18857.97645233
entropy T*S EENTRO = 0.02817934
eigenvalues EBANDS = -2222.21430445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66623089 eV
energy without entropy = -383.69441023 energy(sigma->0) = -383.67562400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2092543E-01 (-0.9531760E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1660100 magnetization
Broyden mixing:
rms(total) = 0.44392E-01 rms(broyden)= 0.44145E-01
rms(prec ) = 0.58180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
2.1364 2.1364 1.0925 1.0925 0.7610 0.7610 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22236.12335211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55721067
PAW double counting = 18996.58912942 -18852.23333728
entropy T*S EENTRO = 0.03191405
eigenvalues EBANDS = -2212.24731825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64530546 eV
energy without entropy = -383.67721951 energy(sigma->0) = -383.65594348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1139410E-01 (-0.9131341E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1642986 magnetization
Broyden mixing:
rms(total) = 0.28380E-01 rms(broyden)= 0.28373E-01
rms(prec ) = 0.41583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
2.5936 2.5936 1.1277 1.1277 1.0009 0.8957 0.8957 0.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22249.54758352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79679803
PAW double counting = 18993.13911447 -18848.75316691
entropy T*S EENTRO = 0.03380233
eigenvalues EBANDS = -2199.08332381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63391136 eV
energy without entropy = -383.66771369 energy(sigma->0) = -383.64517881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7314580E-02 (-0.1583678E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1600430 magnetization
Broyden mixing:
rms(total) = 0.20586E-01 rms(broyden)= 0.20538E-01
rms(prec ) = 0.29796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
3.2605 2.4955 1.4124 1.1202 1.1202 0.9038 0.9038 0.6991 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22271.28978576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13546165
PAW double counting = 18978.64355098 -18834.22272047
entropy T*S EENTRO = 0.04006045
eigenvalues EBANDS = -2177.71361169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62659678 eV
energy without entropy = -383.66665724 energy(sigma->0) = -383.63995027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1005531E-01 (-0.7525684E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1569262 magnetization
Broyden mixing:
rms(total) = 0.71870E-01 rms(broyden)= 0.71690E-01
rms(prec ) = 0.79874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
3.2314 2.5580 1.3334 1.3334 0.9592 0.9592 0.8603 0.8603 0.4003 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22281.97560700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24350882
PAW double counting = 18961.01033632 -18816.57813714
entropy T*S EENTRO = 0.03959003
eigenvalues EBANDS = -2167.15679117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63665209 eV
energy without entropy = -383.67624212 energy(sigma->0) = -383.64984877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2510013E-02 (-0.2868499E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1577424 magnetization
Broyden mixing:
rms(total) = 0.24671E-01 rms(broyden)= 0.24531E-01
rms(prec ) = 0.28372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
3.4973 2.5232 1.3318 1.3318 0.8898 0.8898 1.0017 0.8323 0.4117 0.3731
0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22284.36510698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25716149
PAW double counting = 18953.63745955 -18809.20252433
entropy T*S EENTRO = 0.04001179
eigenvalues EBANDS = -2164.78159165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63414208 eV
energy without entropy = -383.67415387 energy(sigma->0) = -383.64747934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6645687E-02 (-0.1718689E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1579899 magnetization
Broyden mixing:
rms(total) = 0.25641E-01 rms(broyden)= 0.25641E-01
rms(prec ) = 0.29388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
3.7144 2.4820 1.4055 1.4055 1.0583 1.0583 1.0477 0.9398 0.8125 0.8125
0.4012 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22288.42754983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28271443
PAW double counting = 18946.82867908 -18802.38883121
entropy T*S EENTRO = 0.04006666
eigenvalues EBANDS = -2160.75631494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64078776 eV
energy without entropy = -383.68085442 energy(sigma->0) = -383.65414332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1005681E-01 (-0.2317861E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1582580 magnetization
Broyden mixing:
rms(total) = 0.80232E-02 rms(broyden)= 0.79248E-02
rms(prec ) = 0.10424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
4.8386 2.5410 1.9543 1.9543 1.1089 1.1089 1.0723 0.8415 0.8415 0.7918
0.7918 0.4012 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22293.62949647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30997282
PAW double counting = 18945.16787768 -18800.72540045
entropy T*S EENTRO = 0.04147493
eigenvalues EBANDS = -2155.59572113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65084457 eV
energy without entropy = -383.69231950 energy(sigma->0) = -383.66466955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1179882E-01 (-0.2852100E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1586534 magnetization
Broyden mixing:
rms(total) = 0.13737E-01 rms(broyden)= 0.13712E-01
rms(prec ) = 0.15614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
5.5665 2.6386 2.0509 2.0509 0.9859 0.9859 1.0836 1.0836 1.0254 0.8099
0.8099 0.6500 0.4017 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22299.24435508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32011468
PAW double counting = 18937.46989126 -18793.02212774
entropy T*S EENTRO = 0.04249635
eigenvalues EBANDS = -2150.00911091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66264339 eV
energy without entropy = -383.70513974 energy(sigma->0) = -383.67680884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3871775E-02 (-0.1500793E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1585586 magnetization
Broyden mixing:
rms(total) = 0.56170E-02 rms(broyden)= 0.55918E-02
rms(prec ) = 0.67177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
5.6769 2.7101 2.1946 2.1946 1.1217 1.1217 1.0089 1.0089 0.8622 0.8126
0.8126 0.6846 0.6846 0.4016 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22300.75159476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32677288
PAW double counting = 18937.89543788 -18793.44831062
entropy T*S EENTRO = 0.04371420
eigenvalues EBANDS = -2148.51298279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66651516 eV
energy without entropy = -383.71022937 energy(sigma->0) = -383.68108657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3447968E-02 (-0.3169835E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1580944 magnetization
Broyden mixing:
rms(total) = 0.39480E-02 rms(broyden)= 0.39054E-02
rms(prec ) = 0.46440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
6.3117 2.9650 2.5137 1.5694 1.1280 1.1280 1.2297 1.2297 0.8083 0.8083
0.8909 0.8909 0.7688 0.7688 0.4016 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22301.24138284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32505618
PAW double counting = 18941.45032984 -18797.00437200
entropy T*S EENTRO = 0.04456044
eigenvalues EBANDS = -2148.02460280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66996313 eV
energy without entropy = -383.71452357 energy(sigma->0) = -383.68481661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3082188E-02 (-0.1422577E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1581240 magnetization
Broyden mixing:
rms(total) = 0.32994E-02 rms(broyden)= 0.32957E-02
rms(prec ) = 0.38962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
6.8392 3.2688 2.4443 1.9328 1.9328 1.1404 1.1404 1.0115 1.0115 0.8259
0.8259 0.9703 0.7283 0.7283 0.7161 0.4016 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.07063879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32351231
PAW double counting = 18944.28115744 -18799.83529016
entropy T*S EENTRO = 0.04533669
eigenvalues EBANDS = -2147.19757086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67304532 eV
energy without entropy = -383.71838201 energy(sigma->0) = -383.68815755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2711315E-02 (-0.2522251E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1580230 magnetization
Broyden mixing:
rms(total) = 0.27870E-02 rms(broyden)= 0.27807E-02
rms(prec ) = 0.33401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
6.8358 3.2661 2.4440 1.9304 1.9304 1.1415 1.1415 1.0126 1.0126 0.8258
0.8258 0.9693 0.7286 0.7286 0.7180 0.4016 0.2543 0.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.74647843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32166979
PAW double counting = 18945.09972621 -18800.65420259
entropy T*S EENTRO = 0.04666084
eigenvalues EBANDS = -2146.52358052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67575664 eV
energy without entropy = -383.72241748 energy(sigma->0) = -383.69131025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1791433E-03 (-0.1151765E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1578805 magnetization
Broyden mixing:
rms(total) = 0.26260E-02 rms(broyden)= 0.26251E-02
rms(prec ) = 0.31863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
6.8503 3.2840 2.4429 1.9246 1.9246 1.1390 1.1390 1.0105 1.0105 0.9908
0.8233 0.8233 0.7294 0.7294 0.7061 0.4016 0.2543 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.79771900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32162296
PAW double counting = 18945.15946124 -18800.71401399
entropy T*S EENTRO = 0.04685663
eigenvalues EBANDS = -2146.47259168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67593578 eV
energy without entropy = -383.72279241 energy(sigma->0) = -383.69155466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1149667E-03 (-0.2363775E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1578913 magnetization
Broyden mixing:
rms(total) = 0.25766E-02 rms(broyden)= 0.25764E-02
rms(prec ) = 0.31529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
6.8378 3.2903 2.4430 1.9418 1.9418 0.7896 1.1304 1.1304 0.9981 0.9981
1.0002 0.8308 0.8308 0.7336 0.7336 0.6788 0.4016 0.2543 0.3630 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.83027165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32129749
PAW double counting = 18945.16361360 -18800.71806691
entropy T*S EENTRO = 0.04696900
eigenvalues EBANDS = -2146.44004033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67605075 eV
energy without entropy = -383.72301975 energy(sigma->0) = -383.69170708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.6577597E-04 (-0.1569478E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1578637 magnetization
Broyden mixing:
rms(total) = 0.25805E-02 rms(broyden)= 0.25805E-02
rms(prec ) = 0.31362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
6.9072 2.6400 3.2643 2.4159 1.9965 1.9965 1.1546 1.1546 0.9758 0.9758
1.0019 0.8248 0.8248 0.7251 0.7212 0.7212 0.7074 0.7074 0.4016 0.2543
0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.79927649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32146014
PAW double counting = 18945.23577321 -18800.79038839
entropy T*S EENTRO = 0.04682623
eigenvalues EBANDS = -2146.47082773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67598497 eV
energy without entropy = -383.72281120 energy(sigma->0) = -383.69159371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1633585E-03 (-0.2747113E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1577431 magnetization
Broyden mixing:
rms(total) = 0.29143E-02 rms(broyden)= 0.29126E-02
rms(prec ) = 0.33569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
7.1595 5.9008 3.3335 2.2661 2.0008 2.0008 1.6966 1.0014 1.0014 1.0366
1.0366 1.0110 1.0110 0.8319 0.8319 0.7730 0.7730 0.7047 0.7047 0.4016
0.2543 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.67089769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32190509
PAW double counting = 18945.26472186 -18800.81980622
entropy T*S EENTRO = 0.04599931
eigenvalues EBANDS = -2146.59819201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67582161 eV
energy without entropy = -383.72182092 energy(sigma->0) = -383.69115471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3381947E-03 (-0.2849468E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1576577 magnetization
Broyden mixing:
rms(total) = 0.36724E-02 rms(broyden)= 0.36661E-02
rms(prec ) = 0.39756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
9.9008 7.2963 3.6277 2.2356 2.2356 2.1339 1.4598 1.2435 1.2435 0.9116
0.9116 0.9911 0.9911 0.8311 0.8311 0.8799 0.8799 0.6903 0.6903 0.6836
0.4016 0.2543 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.37422435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31899075
PAW double counting = 18944.68014188 -18800.23511136
entropy T*S EENTRO = 0.04408359
eigenvalues EBANDS = -2146.89048838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67615981 eV
energy without entropy = -383.72024340 energy(sigma->0) = -383.69085434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4551773E-03 (-0.6073046E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1573636 magnetization
Broyden mixing:
rms(total) = 0.62739E-02 rms(broyden)= 0.62691E-02
rms(prec ) = 0.66181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
7.4973 2.6430 2.6430 3.6699 2.3169 2.3169 2.3154 1.3874 1.2800 1.2800
0.9635 0.9635 1.0299 1.0299 0.8345 0.8345 0.8324 0.8324 0.7645 0.6924
0.6924 0.4016 0.2543 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22301.84000536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31707138
PAW double counting = 18945.12980688 -18800.68607411
entropy T*S EENTRO = 0.04191610
eigenvalues EBANDS = -2147.41977794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67661498 eV
energy without entropy = -383.71853109 energy(sigma->0) = -383.69058702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7819382E-03 (-0.8318678E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1578318 magnetization
Broyden mixing:
rms(total) = 0.40292E-02 rms(broyden)= 0.40160E-02
rms(prec ) = 0.44924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
7.6080 3.8694 3.8694 3.8515 2.4412 2.1963 2.1963 1.4164 1.2027 1.2027
0.9322 0.9322 1.0142 1.0142 0.8372 0.8372 0.8859 0.8859 0.7342 0.6833
0.6833 0.4016 0.2543 0.5216 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.74009558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31729459
PAW double counting = 18945.29930674 -18800.85380019
entropy T*S EENTRO = 0.04532914
eigenvalues EBANDS = -2146.52587968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67739692 eV
energy without entropy = -383.72272607 energy(sigma->0) = -383.69250664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2019795E-04 (-0.9315747E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1579274 magnetization
Broyden mixing:
rms(total) = 0.41886E-02 rms(broyden)= 0.41755E-02
rms(prec ) = 0.47697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
7.5987 3.7299 3.7299 3.8461 2.4432 2.1923 2.1923 1.4118 1.1994 1.1994
0.9350 0.9350 1.0233 1.0233 0.8380 0.8380 0.8822 0.8822 0.7309 0.6828
0.6828 0.4016 0.5456 0.2543 0.0916 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22303.19234464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31865201
PAW double counting = 18946.22433035 -18801.77910358
entropy T*S EENTRO = 0.04801341
eigenvalues EBANDS = -2146.07741272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67741712 eV
energy without entropy = -383.72543053 energy(sigma->0) = -383.69342159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3173883E-04 (-0.3199785E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1577929 magnetization
Broyden mixing:
rms(total) = 0.37855E-02 rms(broyden)= 0.37830E-02
rms(prec ) = 0.43814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
7.6309 4.7908 4.7908 3.8240 2.4061 2.1798 2.1798 1.4419 1.1912 1.1912
0.9351 0.9351 1.0249 1.0249 0.8422 0.8422 0.8827 0.8827 0.7253 0.6847
0.6847 0.6315 0.4016 0.2543 0.3726 0.3726 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22303.29249179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31910557
PAW double counting = 18946.64011349 -18802.19522607
entropy T*S EENTRO = 0.04854140
eigenvalues EBANDS = -2145.97787603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67738538 eV
energy without entropy = -383.72592678 energy(sigma->0) = -383.69356585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1707399E-03 (-0.1564411E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1578290 magnetization
Broyden mixing:
rms(total) = 0.54013E-02 rms(broyden)= 0.53934E-02
rms(prec ) = 0.61880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
7.7556 4.2535 3.9773 1.7787 1.7787 2.2987 2.2987 2.1759 1.3244 1.3244
1.2646 0.9637 0.9637 1.0696 1.0696 0.8397 0.8397 0.8760 0.8760 0.7446
0.7446 0.6973 0.6973 0.4016 0.2543 0.3076 0.4061 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22303.63142950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32023910
PAW double counting = 18947.11113787 -18802.66638951
entropy T*S EENTRO = 0.05064487
eigenvalues EBANDS = -2145.64186552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67721464 eV
energy without entropy = -383.72785951 energy(sigma->0) = -383.69409626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4716117E-03 (-0.7863410E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1575786 magnetization
Broyden mixing:
rms(total) = 0.30305E-02 rms(broyden)= 0.29746E-02
rms(prec ) = 0.32420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
9.4483 7.9717 4.3292 2.4280 2.4280 1.9755 1.8485 1.8485 1.1061 1.1061
0.9742 0.9742 1.1154 1.1154 1.1013 0.8639 0.8639 0.8294 0.8294 0.7169
0.7169 0.7390 0.6858 0.6858 0.4016 0.2543 0.5092 0.5092 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.78250363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31690839
PAW double counting = 18945.65818456 -18801.21328856
entropy T*S EENTRO = 0.04545271
eigenvalues EBANDS = -2146.48288778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67768625 eV
energy without entropy = -383.72313897 energy(sigma->0) = -383.69283716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7303117E-03 (-0.1765453E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1576083 magnetization
Broyden mixing:
rms(total) = 0.31403E-02 rms(broyden)= 0.31122E-02
rms(prec ) = 0.33147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
10.3948 8.0435 4.4864 2.4519 2.4519 2.1431 2.1431 1.7714 1.0159 1.0159
1.1611 1.1611 0.9873 0.9873 1.0296 0.8624 0.8624 0.8392 0.8392 0.7388
0.7388 0.6973 0.6973 0.6250 0.6250 0.4016 0.2543 0.4678 0.4678 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22302.07105566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31152807
PAW double counting = 18943.67160905 -18799.22509944
entropy T*S EENTRO = 0.04203817
eigenvalues EBANDS = -2147.18788480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67841656 eV
energy without entropy = -383.72045474 energy(sigma->0) = -383.69242929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2902941E-03 (-0.9841602E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1578257 magnetization
Broyden mixing:
rms(total) = 0.35955E-02 rms(broyden)= 0.35918E-02
rms(prec ) = 0.39473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
10.2942 8.0453 4.4588 2.4729 2.4729 2.1467 2.1467 1.7669 1.0109 1.0109
1.1652 1.1652 0.9960 0.9960 1.0195 0.8528 0.8528 0.7734 0.7734 0.8299
0.8299 0.6922 0.6922 0.6361 0.6361 0.4016 0.2543 0.3976 0.3976 0.3076
0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22301.93080557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31084188
PAW double counting = 18943.32554744 -18798.87872607
entropy T*S EENTRO = 0.04152474
eigenvalues EBANDS = -2147.32753733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67870686 eV
energy without entropy = -383.72023160 energy(sigma->0) = -383.69254844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3902393E-04 (-0.4787617E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1579131 magnetization
Broyden mixing:
rms(total) = 0.37628E-02 rms(broyden)= 0.37624E-02
rms(prec ) = 0.41144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
10.6750 8.0432 4.4485 2.4684 2.4684 2.1806 2.1806 1.7975 0.9999 0.9999
1.1665 1.1665 0.9913 0.9913 1.0285 0.8559 0.8559 0.7722 0.7722 0.8295
0.8295 0.6816 0.6816 0.6437 0.6437 0.4016 0.2543 0.3211 0.3211 0.3076
0.4216 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22301.94706319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31106533
PAW double counting = 18943.28129503 -18798.83441518
entropy T*S EENTRO = 0.04154026
eigenvalues EBANDS = -2147.31161618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67874588 eV
energy without entropy = -383.72028615 energy(sigma->0) = -383.69259264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1302756E-03 (-0.3710304E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1579034 magnetization
Broyden mixing:
rms(total) = 0.39426E-02 rms(broyden)= 0.39424E-02
rms(prec ) = 0.43388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
12.8845 8.0542 4.5412 2.4122 2.4122 2.3786 2.3786 2.0116 0.9526 0.9526
1.1666 1.1666 1.0187 1.0187 1.0311 0.7017 0.7017 0.7929 0.7929 0.8381
0.8381 0.8066 0.8066 0.6812 0.6812 0.7051 0.7051 0.2543 0.4016 0.4697
0.4697 0.4860 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22301.77021982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31045416
PAW double counting = 18942.96031270 -18798.51337658
entropy T*S EENTRO = 0.04100560
eigenvalues EBANDS = -2147.48750027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67887616 eV
energy without entropy = -383.71988176 energy(sigma->0) = -383.69254469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.5564716E-03 (-0.4917349E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1579595 magnetization
Broyden mixing:
rms(total) = 0.57645E-02 rms(broyden)= 0.57634E-02
rms(prec ) = 0.64055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
14.0711 8.0634 4.5825 2.5253 2.5253 2.3797 2.3797 2.0149 0.9529 0.9529
1.1687 1.1687 0.8705 0.8705 1.0131 1.0131 1.0346 0.8443 0.8443 0.6986
0.6986 0.8016 0.8016 0.6728 0.6728 0.7257 0.6764 0.2543 0.4016 0.4623
0.4623 0.4675 0.4675 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22301.22073749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30841390
PAW double counting = 18942.19242474 -18797.74495101
entropy T*S EENTRO = 0.03977145
eigenvalues EBANDS = -2148.03480228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67943263 eV
energy without entropy = -383.71920408 energy(sigma->0) = -383.69268978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3735415E-03 (-0.6640326E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1579312 magnetization
Broyden mixing:
rms(total) = 0.83994E-02 rms(broyden)= 0.83989E-02
rms(prec ) = 0.92518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
13.3428 8.0622 4.6106 2.4921 2.4921 2.3732 2.3732 2.0262 0.9600 0.9600
0.3015 1.1699 1.1699 1.0096 1.0096 0.7994 0.7994 1.0303 0.8442 0.8442
0.7238 0.7238 0.8004 0.8004 0.7092 0.7092 0.6835 0.6835 0.2543 0.4016
0.4719 0.4719 0.4737 0.4737 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22300.92465866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30729424
PAW double counting = 18941.80905209 -18797.36135237
entropy T*S EENTRO = 0.03929992
eigenvalues EBANDS = -2148.32988944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67980617 eV
energy without entropy = -383.71910609 energy(sigma->0) = -383.69290614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5467090E-04 (-0.1555620E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1581184 magnetization
Broyden mixing:
rms(total) = 0.87271E-02 rms(broyden)= 0.87268E-02
rms(prec ) = 0.95402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
13.4324 8.0989 4.6841 2.5930 2.5930 2.4150 2.4150 1.8686 0.9724 0.9724
1.2001 1.2001 1.0267 1.0267 0.2940 0.2940 0.8765 0.8765 1.0350 0.8402
0.8402 0.6164 0.6164 0.8088 0.8088 0.7009 0.7009 0.7091 0.7091 0.4796
0.4796 0.2543 0.4016 0.5157 0.5157 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22300.98523719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30750002
PAW double counting = 18941.91549836 -18797.46784752
entropy T*S EENTRO = 0.03938354
eigenvalues EBANDS = -2148.26949677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67975150 eV
energy without entropy = -383.71913504 energy(sigma->0) = -383.69287935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9216537E-04 (-0.3111065E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1580969 magnetization
Broyden mixing:
rms(total) = 0.88973E-02 rms(broyden)= 0.88973E-02
rms(prec ) = 0.97360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
13.4172 8.0979 4.6859 2.5942 2.5942 2.4136 2.4136 1.8705 0.9712 0.9712
1.1998 1.1998 1.0257 1.0257 1.0357 0.8712 0.8712 0.2381 0.2081 0.2081
0.8398 0.8398 0.8087 0.8087 0.7090 0.7090 0.7015 0.7015 0.6172 0.6172
0.4016 0.2543 0.5181 0.5181 0.4787 0.4787 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22300.93723953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30734461
PAW double counting = 18941.62631833 -18797.17852845
entropy T*S EENTRO = 0.03932044
eigenvalues EBANDS = -2148.31750711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67984367 eV
energy without entropy = -383.71916411 energy(sigma->0) = -383.69295048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1066641E-05 (-0.3242743E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1580969 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.53874246
-Hartree energ DENC = -22300.93787569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30735267
PAW double counting = 18941.64134425 -18797.19356084
entropy T*S EENTRO = 0.03932128
eigenvalues EBANDS = -2148.31687231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67984260 eV
energy without entropy = -383.71916388 energy(sigma->0) = -383.69294969
--------------------------------------------------------------------------------------------------------
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 -57.2684 2 -57.3123 3 -57.3310 4 -58.0032 5 -57.9083
6 -58.3291 7 -92.9459 8 -92.9505 9 -93.1243 10 -92.9154
11 -92.8863 12 -93.6272 13 -93.9134 14 -93.4109 15 -92.9975
16 -93.1544 17 -79.2892 18 -79.7198 19 -79.9142 20 -79.5088
21 -80.1015 22 -80.1613 23 -80.8909 24 -80.5902 25 -72.0531
26 -72.2656 27 -72.4153 28 -72.1615 29 -72.6809 30 -72.2954
31 -41.3773 32 -41.2898 33 -43.3538 34 -41.1160 35 -41.0757
36 -41.1349 37 -41.1587 38 -41.1574 39 -41.1699 40 -44.2264
41 -43.7366 42 -39.8909 43 -39.8054 44 -39.9384 45 -39.9227
46 -39.8466 47 -39.8982 48 -42.9824 49 -42.9963 50 -43.1074
51 -43.1218 52 -42.1067 53 -42.0320 54 -43.9711 55 -41.6995
56 -41.6519 57 -41.7419 58 -42.1410 59 -42.1121 60 -42.0921
61 -45.1850 62 -45.0075 63 -40.1597 64 -40.1318 65 -40.0826
66 -40.0545 67 -40.0909 68 -40.0891 69 -43.4183 70 -43.3778
71 -43.0457 72 -43.0636
E-fermi : -5.2806 XC(G=0): -1.0493 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4099 2.00000
2 -24.8698 2.00000
3 -24.6106 2.00000
4 -24.4097 2.00000
5 -24.0734 2.00000
6 -24.0109 2.00000
7 -23.7915 2.00000
8 -23.4868 2.00000
9 -20.8372 2.00000
10 -20.5937 2.00000
11 -20.4788 2.00000
12 -20.4166 2.00000
13 -19.7967 2.00000
14 -19.6247 2.00000
15 -17.6206 2.00000
16 -17.1418 2.00000
17 -16.8286 2.00000
18 -16.7387 2.00000
19 -16.3316 2.00000
20 -16.0286 2.00000
21 -14.1736 2.00000
22 -13.7812 2.00000
23 -13.5180 2.00000
24 -13.0211 2.00000
25 -12.9567 2.00000
26 -12.8450 2.00000
27 -12.7427 2.00000
28 -12.5945 2.00000
29 -12.2160 2.00000
30 -12.0830 2.00000
31 -11.8174 2.00000
32 -11.7239 2.00000
33 -11.5603 2.00000
34 -11.4776 2.00000
35 -11.4740 2.00000
36 -11.3918 2.00000
37 -10.9243 2.00000
38 -10.5730 2.00000
39 -10.4658 2.00000
40 -10.3961 2.00000
41 -10.1899 2.00000
42 -10.0794 2.00000
43 -9.8696 2.00000
44 -9.8171 2.00000
45 -9.7503 2.00000
46 -9.7190 2.00000
47 -9.6639 2.00000
48 -9.6098 2.00000
49 -9.5112 2.00000
50 -9.4969 2.00000
51 -9.3634 2.00000
52 -9.2363 2.00000
53 -9.1763 2.00000
54 -9.1418 2.00000
55 -9.0209 2.00000
56 -8.9567 2.00000
57 -8.8557 2.00000
58 -8.7759 2.00000
59 -8.7520 2.00000
60 -8.5556 2.00000
61 -8.5229 2.00000
62 -8.5102 2.00000
63 -8.4147 2.00000
64 -8.3098 2.00000
65 -8.2444 2.00000
66 -8.2212 2.00000
67 -8.0513 2.00000
68 -7.8849 2.00000
69 -7.8428 2.00000
70 -7.7427 2.00000
71 -7.6019 2.00000
72 -7.5306 2.00000
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88 -5.7954 2.00165
89 -5.7838 2.00215
90 -5.4846 2.05421
91 -5.4727 2.04110
92 -5.4154 1.90088
93 -1.0848 -0.00000
94 -0.6150 -0.00000
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129 1.0790 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
10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.511 17.965 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.300 -0.002 0.001 8.414 0.004 -0.002
-0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.406 0.003
-0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.402
-0.002 -0.003 8.414 0.004 -0.002 -18.598 -0.008 0.004
0.009 0.012 0.004 8.406 0.003 -0.008 -18.583 -0.006
0.005 0.006 -0.002 0.003 8.402 0.004 -0.006 -18.576
total augmentation occupancy for first ion, spin component: 1
7.284 -3.089 0.058 -0.173 -0.105 0.008 -0.027 -0.016
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0.058 -0.042 1.595 -0.001 0.001 0.139 0.005 -0.003
-0.173 0.139 -0.001 1.599 -0.007 0.005 0.129 0.003
-0.105 0.080 0.001 -0.007 1.603 -0.003 0.003 0.126
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-0.016 0.009 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4752.86920 5454.85466 5750.80242 1832.88759 954.97637 -2179.42623
Hartree 6502.10357 7529.96150 8270.68047 1564.87352 783.67620 -1997.42007
E(xc) -723.08111 -723.85051 -725.06511 0.70459 0.41327 -0.19230
Local -13189.00547-14962.06110-16057.69700 -3371.97131 -1711.35355 4181.42664
n-local -65.29416 -62.90349 -66.51339 0.62015 0.43455 0.50920
augment 8.18864 9.79091 13.54276 -1.36268 -1.08811 -0.16484
Kinetic 2690.95160 2730.16837 2789.91465 -24.91774 -26.98635 -4.82114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5049879 -11.2769165 -11.5724447 0.8341257 0.0723643 -0.0887390
in kB -1.8700948 -2.0075133 -2.0601232 0.1484908 0.0128823 -0.0157973
external PRESSURE = -1.9792438 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.104E+03 -.590E+02 0.578E+01 -.639E-13 -.995E-13 0.149E-12 0.104E+03 0.593E+02 -.557E+01 -.217E+00 -.391E+00 -.192E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.91237 11.22145 6.19406 -0.012769 0.000587 0.021843
10.78339 8.98545 8.37325 -0.001098 0.007249 0.010409
13.68728 9.82150 5.90809 -0.054490 0.003425 0.009131
18.81724 12.63110 5.25108 0.013380 0.016266 0.006853
17.84776 10.74204 7.53705 -0.002269 0.009272 0.006518
19.18529 14.74120 7.55735 0.004979 0.005871 0.010185
10.21622 10.68984 7.85237 -0.019708 -0.010690 -0.007569
12.75961 11.43325 6.12988 0.047408 -0.022920 -0.025860
7.05610 10.74513 8.36557 -0.027419 0.044347 0.002521
5.79057 9.01923 10.49038 0.025797 -0.020054 0.029634
6.48014 7.83181 7.75310 0.000989 -0.027328 0.002870
17.52694 11.38415 5.81354 0.002734 -0.026291 -0.020602
18.64392 14.40098 5.79947 0.007582 -0.013636 -0.006811
17.34573 8.88389 3.71254 -0.005622 -0.077039 0.004483
16.41495 6.19609 4.71179 -0.080640 -0.109131 -0.131446
19.36088 6.81544 4.73693 -0.090501 -0.004269 0.009537
10.61035 11.82576 8.99200 0.010815 -0.010071 -0.017491
8.56772 10.65422 7.74582 0.002322 0.000914 0.001943
13.14993 12.13603 7.61067 -0.024262 -0.025661 0.037070
13.14044 12.47034 4.88602 -0.016487 -0.042373 0.006628
16.03376 12.13080 5.73322 0.026978 0.063308 0.004325
17.53686 10.09425 4.80451 -0.017393 0.090265 0.054109
16.99684 14.69711 5.62824 0.015719 0.013252 0.005541
19.47192 15.38913 4.75057 0.004391 0.019534 -0.007711
6.46468 9.18584 8.87899 0.000879 -0.017597 -0.005028
6.29790 8.25275 6.09586 -0.007699 0.003086 -0.003601
4.27756 9.79838 10.79556 -0.000124 -0.001809 -0.000315
17.72154 7.32118 4.35904 0.092373 0.097210 0.000437
20.59022 7.73975 3.96932 0.030382 0.031939 -0.032284
15.69786 5.33284 3.40437 0.019866 0.042858 0.121233
10.61638 10.50745 5.40807 -0.013293 -0.007529 -0.002258
10.44915 12.18984 5.93783 -0.012874 0.001006 -0.001952
11.50698 12.19241 8.84854 0.002590 -0.004921 0.000178
10.52233 8.21399 7.63328 -0.003102 0.008588 0.000279
10.31113 8.70974 9.32865 0.000712 0.002238 -0.012671
11.87318 8.96085 8.52327 -0.008214 -0.001392 0.000587
14.76616 10.01541 5.86309 0.005425 -0.023480 0.006899
13.40275 9.33633 4.96279 -0.032143 -0.023972 -0.006836
13.50128 9.11274 6.72650 -0.035667 -0.027621 0.014928
14.07669 12.41349 7.70328 0.011600 -0.033396 -0.005357
14.09837 12.47833 4.70090 0.000573 -0.051602 -0.025286
7.00454 11.63121 9.56959 0.010804 -0.001917 -0.016669
6.18859 11.30937 7.29128 0.012796 -0.000685 0.002426
5.59116 7.55667 10.70528 0.007588 0.013846 -0.006292
6.73750 9.60266 11.48190 -0.001540 -0.000233 -0.011761
7.77882 7.09926 7.84046 -0.008238 0.008062 0.000609
5.35235 6.93885 8.15291 0.001465 0.010517 -0.000242
7.10830 8.54812 5.55737 0.010601 0.004029 -0.007651
5.45896 8.72360 5.76486 -0.000224 0.003720 -0.001602
4.25497 10.79099 11.01815 0.003279 0.020527 0.004745
3.43729 9.52392 10.29108 -0.011979 -0.005952 -0.005627
19.81882 12.26484 5.53146 0.029784 0.007412 -0.013035
18.78762 12.64597 4.14657 0.014992 0.001134 -0.003737
16.12621 13.11228 5.66683 0.051605 0.017994 0.007660
18.81053 10.20950 7.58060 -0.010480 0.001093 0.008677
17.06234 10.03291 7.84027 -0.002075 0.010417 -0.008418
17.87412 11.55311 8.28095 -0.003073 -0.002948 -0.006076
19.02703 15.79667 7.83018 0.001894 -0.002398 0.000016
20.25287 14.51279 7.69813 0.002293 0.001046 0.005340
18.61533 14.12993 8.27345 0.002142 0.001668 -0.006946
16.67946 15.61277 5.58286 0.000399 -0.006838 -0.002039
20.01035 16.10194 5.12655 0.002798 0.009209 -0.007116
15.91706 8.84360 3.28077 -0.001066 0.005700 -0.001026
18.22347 9.20482 2.55083 -0.000592 0.005250 0.000499
17.01287 5.18033 5.62801 0.007795 0.001279 0.016487
15.31025 6.95485 5.35906 -0.009498 0.011751 0.012705
19.63826 6.93711 6.19940 0.009899 0.005426 0.007630
19.47553 5.38719 4.31470 0.009696 0.005061 -0.000958
20.99141 8.55443 4.42380 0.005326 -0.001060 -0.000273
20.68059 7.79797 2.95858 -0.004404 0.001348 0.010387
15.03037 5.79640 2.79315 -0.009385 0.006280 -0.016071
16.22037 4.62318 2.89739 0.015676 -0.009163 -0.016704
-----------------------------------------------------------------------------------
total drift: -0.005650 -0.023581 0.019594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6798425994 eV
energy without entropy= -383.7191638794 energy(sigma->0) = -383.69294969
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.182
2 0.672 1.506 0.017 2.195
3 0.672 1.507 0.017 2.197
4 0.671 1.495 0.013 2.179
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.673 0.961 0.316 1.950
9 0.673 0.965 0.275 1.914
10 0.679 0.981 0.236 1.895
11 0.679 0.980 0.236 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.671 0.964 0.277 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.896
17 1.245 2.950 0.011 4.205
18 1.233 2.980 0.004 4.217
19 1.244 2.946 0.010 4.199
20 1.247 2.940 0.011 4.198
21 1.244 2.947 0.010 4.201
22 1.230 2.989 0.004 4.223
23 1.240 2.956 0.010 4.206
24 1.245 2.945 0.010 4.200
25 0.976 2.186 0.006 3.168
26 0.962 2.238 0.014 3.214
27 0.964 2.229 0.014 3.207
28 0.974 2.196 0.006 3.176
29 0.959 2.244 0.014 3.217
30 0.962 2.237 0.014 3.213
31 0.160 0.002 0.000 0.162
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 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.161 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 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 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 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 373.556
User time (sec): 366.982
System time (sec): 6.574
Elapsed time (sec): 373.620
Maximum memory used (kb): 3001756.
Average memory used (kb): N/A
Minor page faults: 295670
Major page faults: 0
Voluntary context switches: 4652