iterations/neb0_image03_iter47_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:59:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.557 0.580 0.504- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 18 1.65 17 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.49 18 1.66 25 1.75
10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.614 0.575 0.452- 21 1.65 22 1.66 5 1.86 4 1.87
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.64 28 1.73
15 0.578 0.319 0.376- 65 1.49 66 1.50 30 1.69 28 1.79
16 0.572 0.365 0.568- 67 1.48 68 1.48 28 1.72 29 1.84
17 0.274 0.522 0.173- 33 0.98 7 1.66
18 0.302 0.511 0.342- 7 1.65 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.609 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.64 12 1.66
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.96 13 1.67
25 0.388 0.478 0.391- 10 1.74 9 1.75 11 1.76
26 0.338 0.460 0.558- 48 1.02 49 1.03 11 1.72
27 0.462 0.556 0.351- 51 1.01 50 1.02 10 1.73
28 0.598 0.370 0.467- 16 1.72 14 1.73 15 1.79
29 0.610 0.385 0.660- 70 0.95 69 0.97 16 1.84
30 0.612 0.258 0.338- 71 1.02 72 1.05 15 1.69
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.400- 10 1.50
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.03
50 0.487 0.569 0.308- 27 1.02
51 0.467 0.578 0.411- 27 1.01
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.572 0.576- 5 1.10
56 0.537 0.541 0.472- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.801 0.514- 24 0.96
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.502- 14 1.50
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.50
67 0.536 0.414 0.579- 16 1.48
68 0.556 0.296 0.584- 16 1.48
69 0.614 0.432 0.673- 29 0.97
70 0.635 0.356 0.672- 29 0.95
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.218 0.379- 30 1.05
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)
0.208068840 0.528197480 0.313994290
0.259562980 0.397555210 0.266142100
0.129555570 0.457130910 0.215345860
0.653152160 0.638252560 0.498218740
0.557370700 0.579984140 0.503598360
0.602511840 0.774979670 0.497953870
0.261865010 0.490708860 0.272431190
0.161455000 0.536555480 0.233154390
0.353472140 0.540854230 0.349182630
0.441694540 0.475328530 0.347013760
0.367608690 0.423237400 0.473190250
0.613625430 0.574614080 0.451626990
0.650379430 0.724788790 0.453182460
0.643157860 0.421362370 0.447193290
0.578483380 0.319200770 0.376280750
0.571916190 0.364860110 0.568344700
0.273885830 0.522004740 0.173004750
0.301794580 0.511456560 0.342357840
0.185743610 0.562663120 0.138888250
0.126269660 0.597516850 0.261494540
0.609133940 0.582803820 0.342254100
0.633786320 0.499601700 0.475081140
0.647125810 0.713084550 0.342765490
0.697737900 0.766644550 0.469421560
0.387944680 0.477603780 0.390505340
0.338118410 0.460491690 0.558478480
0.462194720 0.555989230 0.350897470
0.598007210 0.369609000 0.466622100
0.610230670 0.385160170 0.659861400
0.612120180 0.257789390 0.337946430
0.196355780 0.499817020 0.372487120
0.216020940 0.579140410 0.337618250
0.248953790 0.544330710 0.143326170
0.254301180 0.374218290 0.331661530
0.291258840 0.378447460 0.239330310
0.232822200 0.381091390 0.221090870
0.103113520 0.463725720 0.165239450
0.113834670 0.439762910 0.277570710
0.151704450 0.416901950 0.191922520
0.167023210 0.585818530 0.096204650
0.097701670 0.584870970 0.286561650
0.369902260 0.561044290 0.259759970
0.352039250 0.599279710 0.410316140
0.466366800 0.423782300 0.400444650
0.443924670 0.456653220 0.250976380
0.336266480 0.374037750 0.432432830
0.407198330 0.388779490 0.511871760
0.306690450 0.477239110 0.546909400
0.354099600 0.491905410 0.602184460
0.487180180 0.569278840 0.308381650
0.466839910 0.578188340 0.411030790
0.648608960 0.639371500 0.571186360
0.687280870 0.620160810 0.485719730
0.622540980 0.624068540 0.318844010
0.556985340 0.571513220 0.575942910
0.536837530 0.541148450 0.471902530
0.541896750 0.629010130 0.490163500
0.601593360 0.825461680 0.468576080
0.604550340 0.780642550 0.570963340
0.570315990 0.750903790 0.483215960
0.653937090 0.751071930 0.304374680
0.697887800 0.801255280 0.513894590
0.654585230 0.416380720 0.350642670
0.682613750 0.401087540 0.502475370
0.536327560 0.288619030 0.409816840
0.569926790 0.363118130 0.297313100
0.535508090 0.414232520 0.579288500
0.556328390 0.295510390 0.583862150
0.614292590 0.432440040 0.672992700
0.634634740 0.356234960 0.671717310
0.637273450 0.268289580 0.293901460
0.622180940 0.218438320 0.379260400
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)
0.20806884 0.52819748 0.31399429
0.25956298 0.39755521 0.26614210
0.12955557 0.45713091 0.21534586
0.65315216 0.63825256 0.49821874
0.55737070 0.57998414 0.50359836
0.60251184 0.77497967 0.49795387
0.26186501 0.49070886 0.27243119
0.16145500 0.53655548 0.23315439
0.35347214 0.54085423 0.34918263
0.44169454 0.47532853 0.34701376
0.36760869 0.42323740 0.47319025
0.61362543 0.57461408 0.45162699
0.65037943 0.72478879 0.45318246
0.64315786 0.42136237 0.44719329
0.57848338 0.31920077 0.37628075
0.57191619 0.36486011 0.56834470
0.27388583 0.52200474 0.17300475
0.30179458 0.51145656 0.34235784
0.18574361 0.56266312 0.13888825
0.12626966 0.59751685 0.26149454
0.60913394 0.58280382 0.34225410
0.63378632 0.49960170 0.47508114
0.64712581 0.71308455 0.34276549
0.69773790 0.76664455 0.46942156
0.38794468 0.47760378 0.39050534
0.33811841 0.46049169 0.55847848
0.46219472 0.55598923 0.35089747
0.59800721 0.36960900 0.46662210
0.61023067 0.38516017 0.65986140
0.61212018 0.25778939 0.33794643
0.19635578 0.49981702 0.37248712
0.21602094 0.57914041 0.33761825
0.24895379 0.54433071 0.14332617
0.25430118 0.37421829 0.33166153
0.29125884 0.37844746 0.23933031
0.23282220 0.38109139 0.22109087
0.10311352 0.46372572 0.16523945
0.11383467 0.43976291 0.27757071
0.15170445 0.41690195 0.19192252
0.16702321 0.58581853 0.09620465
0.09770167 0.58487097 0.28656165
0.36990226 0.56104429 0.25975997
0.35203925 0.59927971 0.41031614
0.46636680 0.42378230 0.40044465
0.44392467 0.45665322 0.25097638
0.33626648 0.37403775 0.43243283
0.40719833 0.38877949 0.51187176
0.30669045 0.47723911 0.54690940
0.35409960 0.49190541 0.60218446
0.48718018 0.56927884 0.30838165
0.46683991 0.57818834 0.41103079
0.64860896 0.63937150 0.57118636
0.68728087 0.62016081 0.48571973
0.62254098 0.62406854 0.31884401
0.55698534 0.57151322 0.57594291
0.53683753 0.54114845 0.47190253
0.54189675 0.62901013 0.49016350
0.60159336 0.82546168 0.46857608
0.60455034 0.78064255 0.57096334
0.57031599 0.75090379 0.48321596
0.65393709 0.75107193 0.30437468
0.69788780 0.80125528 0.51389459
0.65458523 0.41638072 0.35064267
0.68261375 0.40108754 0.50247537
0.53632756 0.28861903 0.40981684
0.56992679 0.36311813 0.29731310
0.53550809 0.41423252 0.57928850
0.55632839 0.29551039 0.58386215
0.61429259 0.43244004 0.67299270
0.63463474 0.35623496 0.67171731
0.63727345 0.26828958 0.29390146
0.62218094 0.21843832 0.37926040
position of ions in cartesian coordinates (Angst):
6.24206520 10.56394960 4.70991435
7.78688940 7.95110420 3.99213150
3.88666710 9.14261820 3.23018790
19.59456480 12.76505120 7.47328110
16.72112100 11.59968280 7.55397540
18.07535520 15.49959340 7.46930805
7.85595030 9.81417720 4.08646785
4.84365000 10.73110960 3.49731585
10.60416420 10.81708460 5.23773945
13.25083620 9.50657060 5.20520640
11.02826070 8.46474800 7.09785375
18.40876290 11.49228160 6.77440485
19.51138290 14.49577580 6.79773690
19.29473580 8.42724740 6.70789935
17.35450140 6.38401540 5.64421125
17.15748570 7.29720220 8.52517050
8.21657490 10.44009480 2.59507125
9.05383740 10.22913120 5.13536760
5.57230830 11.25326240 2.08332375
3.78808980 11.95033700 3.92241810
18.27401820 11.65607640 5.13381150
19.01358960 9.99203400 7.12621710
19.41377430 14.26169100 5.14148235
20.93213700 15.33289100 7.04132340
11.63834040 9.55207560 5.85758010
10.14355230 9.20983380 8.37717720
13.86584160 11.11978460 5.26346205
17.94021630 7.39218000 6.99933150
18.30692010 7.70320340 9.89792100
18.36360540 5.15578780 5.06919645
5.89067340 9.99634040 5.58730680
6.48062820 11.58280820 5.06427375
7.46861370 10.88661420 2.14989255
7.62903540 7.48436580 4.97492295
8.73776520 7.56894920 3.58995465
6.98466600 7.62182780 3.31636305
3.09340560 9.27451440 2.47859175
3.41504010 8.79525820 4.16356065
4.55113350 8.33803900 2.87883780
5.01069630 11.71637060 1.44306975
2.93105010 11.69741940 4.29842475
11.09706780 11.22088580 3.89639955
10.56117750 11.98559420 6.15474210
13.99100400 8.47564600 6.00666975
13.31774010 9.13306440 3.76464570
10.08799440 7.48075500 6.48649245
12.21594990 7.77558980 7.67807640
9.20071350 9.54478220 8.20364100
10.62298800 9.83810820 9.03276690
14.61540540 11.38557680 4.62572475
14.00519730 11.56376680 6.16546185
19.45826880 12.78743000 8.56779540
20.61842610 12.40321620 7.28579595
18.67622940 12.48137080 4.78266015
16.70956020 11.43026440 8.63914365
16.10512590 10.82296900 7.07853795
16.25690250 12.58020260 7.35245250
18.04780080 16.50923360 7.02864120
18.13651020 15.61285100 8.56445010
17.10947970 15.01807580 7.24823940
19.61811270 15.02143860 4.56562020
20.93663400 16.02510560 7.70841885
19.63755690 8.32761440 5.25964005
20.47841250 8.02175080 7.53713055
16.08982680 5.77238060 6.14725260
17.09780370 7.26236260 4.45969650
16.06524270 8.28465040 8.68932750
16.68985170 5.91020780 8.75793225
18.42877770 8.64880080 10.09489050
19.03904220 7.12469920 10.07575965
19.11820350 5.36579160 4.40852190
18.66542820 4.36876640 5.68890600
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2392
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450331E+04 (-0.4420139E+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 = 14178.89376012
-Hartree energ DENC = -19694.92879133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87598293
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00119372
eigenvalues EBANDS = -1103.35915505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.33055514 eV
energy without entropy = 1450.33174885 energy(sigma->0) = 1450.33095304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221862E+04 (-0.1145545E+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 = 14178.89376012
-Hartree energ DENC = -19694.92879133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87598293
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05460898
eigenvalues EBANDS = -2325.27659655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.46891633 eV
energy without entropy = 228.41430735 energy(sigma->0) = 228.45071334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903050E+03 (-0.5871389E+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 = 14178.89376012
-Hartree energ DENC = -19694.92879133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87598293
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03607214
eigenvalues EBANDS = -2915.56301858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.83604253 eV
energy without entropy = -361.87211468 energy(sigma->0) = -361.84806658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7148586E+02 (-0.7124987E+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 = 14178.89376012
-Hartree energ DENC = -19694.92879133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87598293
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04004064
eigenvalues EBANDS = -2987.05284304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32189850 eV
energy without entropy = -433.36193914 energy(sigma->0) = -433.33524538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1613634E+01 (-0.1610759E+01)
number of electron 184.0000012 magnetization
augmentation part 8.3015732 magnetization
Broyden mixing:
rms(total) = 0.42700E+01 rms(broyden)= 0.42675E+01
rms(prec ) = 0.44306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -19694.92879133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87598293
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04014045
eigenvalues EBANDS = -2988.66657644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93553209 eV
energy without entropy = -434.97567254 energy(sigma->0) = -434.94891224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4621848E+02 (-0.1485571E+02)
number of electron 184.0000017 magnetization
augmentation part 6.4021524 magnetization
Broyden mixing:
rms(total) = 0.20907E+01 rms(broyden)= 0.20900E+01
rms(prec ) = 0.21287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20124.28952959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26237791
PAW double counting = 10118.34113039 -9972.86300216
entropy T*S EENTRO = 0.01736421
eigenvalues EBANDS = -2533.32086055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71705408 eV
energy without entropy = -388.73441829 energy(sigma->0) = -388.72284215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3493092E+01 (-0.1269571E+01)
number of electron 184.0000018 magnetization
augmentation part 6.1079308 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.2832 1.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20266.41642974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47287867
PAW double counting = 15024.81505660 -14880.06133336
entropy T*S EENTRO = 0.02256680
eigenvalues EBANDS = -2395.19216685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22396216 eV
energy without entropy = -385.24652897 energy(sigma->0) = -385.23148443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1464939E+01 (-0.1696379E+00)
number of electron 184.0000017 magnetization
augmentation part 6.2009927 magnetization
Broyden mixing:
rms(total) = 0.42483E+00 rms(broyden)= 0.42480E+00
rms(prec ) = 0.44376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.3235 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20339.61625957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44389796
PAW double counting = 17215.59159051 -17071.05385085
entropy T*S EENTRO = 0.03871726
eigenvalues EBANDS = -2324.29858424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.75902321 eV
energy without entropy = -383.79774047 energy(sigma->0) = -383.77192897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5777117E+00 (-0.6310242E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1729019 magnetization
Broyden mixing:
rms(total) = 0.12901E+00 rms(broyden)= 0.12879E+00
rms(prec ) = 0.14817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
2.3126 1.0697 1.0697 0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20427.26511983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83633283
PAW double counting = 18948.68683411 -18804.46913896
entropy T*S EENTRO = 0.04268893
eigenvalues EBANDS = -2240.14837432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18131152 eV
energy without entropy = -383.22400045 energy(sigma->0) = -383.19554117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2996143E-01 (-0.5584270E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1631402 magnetization
Broyden mixing:
rms(total) = 0.88169E-01 rms(broyden)= 0.87966E-01
rms(prec ) = 0.10621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.2900 1.2551 0.9729 0.9729 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20439.47724729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11368249
PAW double counting = 18958.79419580 -18814.54315647
entropy T*S EENTRO = 0.03009307
eigenvalues EBANDS = -2228.20438341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15135009 eV
energy without entropy = -383.18144316 energy(sigma->0) = -383.16138112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2504037E-01 (-0.1572980E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1619361 magnetization
Broyden mixing:
rms(total) = 0.96175E-01 rms(broyden)= 0.95917E-01
rms(prec ) = 0.11210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.2135 1.5987 1.0608 1.0608 0.4302 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20451.94336806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33804544
PAW double counting = 18961.80112076 -18817.50290654
entropy T*S EENTRO = 0.03761899
eigenvalues EBANDS = -2215.99228603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12630973 eV
energy without entropy = -383.16392872 energy(sigma->0) = -383.13884939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2116333E-01 (-0.1912595E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1604840 magnetization
Broyden mixing:
rms(total) = 0.69397E-01 rms(broyden)= 0.69059E-01
rms(prec ) = 0.84881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.2978 2.2978 1.0814 1.0814 0.7692 0.7692 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20463.11844387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52853560
PAW double counting = 18951.21694294 -18806.87851217
entropy T*S EENTRO = 0.03575882
eigenvalues EBANDS = -2205.02489342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10514640 eV
energy without entropy = -383.14090522 energy(sigma->0) = -383.11706600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3001047E-01 (-0.6568222E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1596422 magnetization
Broyden mixing:
rms(total) = 0.31900E-01 rms(broyden)= 0.31650E-01
rms(prec ) = 0.43111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.5612 2.5612 1.1153 1.1153 0.9693 0.6827 0.6827 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20486.02297992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92342970
PAW double counting = 18948.25002705 -18803.85741003
entropy T*S EENTRO = 0.03885175
eigenvalues EBANDS = -2182.54252019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07513593 eV
energy without entropy = -383.11398767 energy(sigma->0) = -383.08808651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2246229E-02 (-0.1596550E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1573801 magnetization
Broyden mixing:
rms(total) = 0.24328E-01 rms(broyden)= 0.24318E-01
rms(prec ) = 0.32384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.8614 2.5668 1.1307 1.1307 0.9839 0.7862 0.7862 0.6616 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20499.68452021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12191040
PAW double counting = 18937.94672321 -18793.53044284
entropy T*S EENTRO = 0.03768696
eigenvalues EBANDS = -2169.09971293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07288970 eV
energy without entropy = -383.11057666 energy(sigma->0) = -383.08545202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3586538E-02 (-0.4152403E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1569893 magnetization
Broyden mixing:
rms(total) = 0.14448E-01 rms(broyden)= 0.14427E-01
rms(prec ) = 0.21793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
3.1989 2.5669 1.1929 1.1929 1.0285 1.0285 0.8494 0.8494 0.6477 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20508.09545869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21005771
PAW double counting = 18927.47215006 -18783.04193457
entropy T*S EENTRO = 0.03756506
eigenvalues EBANDS = -2160.79432152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07647624 eV
energy without entropy = -383.11404129 energy(sigma->0) = -383.08899792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1081508E-01 (-0.2983661E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1557455 magnetization
Broyden mixing:
rms(total) = 0.12855E-01 rms(broyden)= 0.12840E-01
rms(prec ) = 0.17239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
4.1764 2.5130 1.9023 1.0441 1.0441 1.0812 1.0812 0.7691 0.7691 0.6241
0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20518.12388254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29189035
PAW double counting = 18907.59863996 -18763.16169830
entropy T*S EENTRO = 0.03757192
eigenvalues EBANDS = -2150.86527842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08729131 eV
energy without entropy = -383.12486323 energy(sigma->0) = -383.09981529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9484358E-02 (-0.5918288E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1547380 magnetization
Broyden mixing:
rms(total) = 0.17377E-01 rms(broyden)= 0.17322E-01
rms(prec ) = 0.19786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
4.4379 2.5054 2.2219 1.1278 1.0553 1.0553 0.9356 0.9356 0.7129 0.7129
0.5708 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20526.83242854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35371345
PAW double counting = 18896.63596451 -18752.19468539
entropy T*S EENTRO = 0.03740841
eigenvalues EBANDS = -2142.23221382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09677567 eV
energy without entropy = -383.13418409 energy(sigma->0) = -383.10924514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6332249E-02 (-0.2164669E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1551695 magnetization
Broyden mixing:
rms(total) = 0.71823E-02 rms(broyden)= 0.71381E-02
rms(prec ) = 0.87490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
4.7079 2.4378 2.4378 1.1316 1.1316 1.1695 1.0719 1.0719 0.7407 0.7407
0.6291 0.2699 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20529.55724156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36435898
PAW double counting = 18896.68359304 -18752.24493591
entropy T*S EENTRO = 0.03725226
eigenvalues EBANDS = -2139.52160044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10310792 eV
energy without entropy = -383.14036018 energy(sigma->0) = -383.11552534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8379880E-02 (-0.1178666E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1550338 magnetization
Broyden mixing:
rms(total) = 0.12153E-01 rms(broyden)= 0.12126E-01
rms(prec ) = 0.13598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
5.6085 2.7677 2.4003 1.4594 1.1725 1.1725 0.9532 0.9532 0.8223 0.8223
0.7129 0.7129 0.2699 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20531.93027433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36630867
PAW double counting = 18901.26989762 -18756.83238923
entropy T*S EENTRO = 0.03730257
eigenvalues EBANDS = -2137.15779882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11148780 eV
energy without entropy = -383.14879038 energy(sigma->0) = -383.12392199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5718352E-02 (-0.4835970E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1549999 magnetization
Broyden mixing:
rms(total) = 0.30966E-02 rms(broyden)= 0.30362E-02
rms(prec ) = 0.38119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
6.4264 2.9458 2.3900 1.8309 0.9870 0.9870 1.1348 1.1348 0.9602 0.9602
0.2699 0.7081 0.7081 0.6085 0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20533.83054154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36165576
PAW double counting = 18901.38036643 -18756.94039724
entropy T*S EENTRO = 0.03731790
eigenvalues EBANDS = -2135.26107316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11720615 eV
energy without entropy = -383.15452405 energy(sigma->0) = -383.12964545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3990355E-02 (-0.2254726E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1550615 magnetization
Broyden mixing:
rms(total) = 0.29571E-02 rms(broyden)= 0.29559E-02
rms(prec ) = 0.35493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
6.7732 3.1244 2.4057 1.8519 1.0264 1.0264 1.2015 1.2015 0.2699 0.8662
0.8662 0.8986 0.8986 0.6520 0.6520 0.6389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20534.68424361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35988795
PAW double counting = 18903.18586252 -18758.74486246
entropy T*S EENTRO = 0.03733037
eigenvalues EBANDS = -2134.41063699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12119651 eV
energy without entropy = -383.15852688 energy(sigma->0) = -383.13363997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2832844E-02 (-0.1062136E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1549032 magnetization
Broyden mixing:
rms(total) = 0.14323E-02 rms(broyden)= 0.14240E-02
rms(prec ) = 0.18389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6058
7.2494 3.5082 2.3574 2.0478 2.0478 1.2578 1.0113 1.0113 1.0542 1.0542
0.2699 0.8371 0.8371 0.7394 0.6957 0.6605 0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20534.97609430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35607886
PAW double counting = 18905.59052593 -18761.14941382
entropy T*S EENTRO = 0.03730794
eigenvalues EBANDS = -2134.11789968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12402935 eV
energy without entropy = -383.16133729 energy(sigma->0) = -383.13646533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2953673E-02 (-0.1688508E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1548187 magnetization
Broyden mixing:
rms(total) = 0.12936E-02 rms(broyden)= 0.12925E-02
rms(prec ) = 0.15317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6618
7.8112 4.2545 2.4771 2.4771 1.5164 1.5164 0.9969 0.9969 1.0933 1.0933
1.0443 0.2699 0.8161 0.8161 0.7500 0.6810 0.6510 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.26358187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35150172
PAW double counting = 18907.10815544 -18762.66691799
entropy T*S EENTRO = 0.03730554
eigenvalues EBANDS = -2133.82891158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12698303 eV
energy without entropy = -383.16428857 energy(sigma->0) = -383.13941821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1029249E-02 (-0.4945439E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1547820 magnetization
Broyden mixing:
rms(total) = 0.66837E-03 rms(broyden)= 0.66329E-03
rms(prec ) = 0.78776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6762
8.0486 4.5418 2.5616 2.5616 1.5008 1.5008 1.0267 1.0267 1.2389 1.1355
1.1355 0.2699 0.8858 0.8858 0.7887 0.7887 0.6599 0.6448 0.6448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.34094992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34892948
PAW double counting = 18907.58560050 -18763.14399134
entropy T*S EENTRO = 0.03730400
eigenvalues EBANDS = -2133.75037072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12801227 eV
energy without entropy = -383.16531628 energy(sigma->0) = -383.14044694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4220913E-03 (-0.1335343E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1547675 magnetization
Broyden mixing:
rms(total) = 0.45144E-03 rms(broyden)= 0.45115E-03
rms(prec ) = 0.54097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7358
8.3573 4.9452 2.6789 2.6789 1.8570 1.8570 1.3185 1.3185 1.0125 1.0125
0.2699 1.0357 1.0357 0.8825 0.8825 0.8066 0.8066 0.6657 0.6469 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.37962605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34819841
PAW double counting = 18906.63379595 -18762.19217533
entropy T*S EENTRO = 0.03731111
eigenvalues EBANDS = -2133.71140417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12843437 eV
energy without entropy = -383.16574548 energy(sigma->0) = -383.14087140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3340937E-03 (-0.1258018E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1547893 magnetization
Broyden mixing:
rms(total) = 0.52574E-03 rms(broyden)= 0.52546E-03
rms(prec ) = 0.58697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
8.4108 5.3800 2.8638 2.5891 1.8771 1.8771 1.3140 1.3140 1.0285 1.0285
1.2480 0.2699 1.0242 0.9421 0.9421 0.7951 0.7951 0.8035 0.6652 0.6466
0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.41386323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34806569
PAW double counting = 18906.00432168 -18761.56283305
entropy T*S EENTRO = 0.03730968
eigenvalues EBANDS = -2133.67723495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12876846 eV
energy without entropy = -383.16607814 energy(sigma->0) = -383.14120502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8056431E-04 (-0.3284871E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1547861 magnetization
Broyden mixing:
rms(total) = 0.18175E-03 rms(broyden)= 0.17885E-03
rms(prec ) = 0.21829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7626
8.4938 5.5755 3.0199 2.5322 2.2956 2.2956 1.3321 1.3321 1.0251 1.0251
0.2699 1.1301 1.1301 0.9821 0.9821 0.8021 0.8021 0.9385 0.8533 0.6651
0.6470 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.42819674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34824845
PAW double counting = 18906.12474355 -18761.68338685
entropy T*S EENTRO = 0.03731017
eigenvalues EBANDS = -2133.66303332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12884902 eV
energy without entropy = -383.16615920 energy(sigma->0) = -383.14128575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7149775E-04 (-0.2438865E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1547736 magnetization
Broyden mixing:
rms(total) = 0.13425E-03 rms(broyden)= 0.13415E-03
rms(prec ) = 0.15593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
8.5766 6.1369 3.5752 2.3876 2.3876 1.8450 1.8450 1.2759 1.2759 1.0314
1.0314 1.2797 0.2699 1.0014 1.0014 1.0123 0.8007 0.8007 0.8471 0.8471
0.6470 0.6470 0.6647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.44135799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34827285
PAW double counting = 18906.10626370 -18761.66492320
entropy T*S EENTRO = 0.03730965
eigenvalues EBANDS = -2133.64995125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12892052 eV
energy without entropy = -383.16623018 energy(sigma->0) = -383.14135707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3519858E-04 (-0.1380454E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1547711 magnetization
Broyden mixing:
rms(total) = 0.15495E-03 rms(broyden)= 0.15486E-03
rms(prec ) = 0.17265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
8.6599 6.3259 3.7483 2.5193 2.5193 2.0985 2.0985 1.3610 1.3610 1.0263
1.0263 0.2699 1.1699 1.1699 1.0107 1.0107 0.8044 0.8044 0.6471 0.6471
0.9157 0.9157 0.6647 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.44921755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34833222
PAW double counting = 18906.05385099 -18761.61250328
entropy T*S EENTRO = 0.03731057
eigenvalues EBANDS = -2133.64219439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12895572 eV
energy without entropy = -383.16626629 energy(sigma->0) = -383.14139258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1892837E-04 (-0.7431101E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1547732 magnetization
Broyden mixing:
rms(total) = 0.39131E-04 rms(broyden)= 0.38192E-04
rms(prec ) = 0.48863E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
8.8285 6.6899 4.3962 2.5375 2.5375 2.1551 2.1551 1.4511 1.4511 1.3155
1.3155 1.0284 1.0284 0.2699 1.0139 1.0139 0.9896 0.9896 0.8030 0.8030
0.6471 0.6471 0.6647 0.8257 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.45160570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34822588
PAW double counting = 18906.06666940 -18761.62525945
entropy T*S EENTRO = 0.03731213
eigenvalues EBANDS = -2133.63978263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12897465 eV
energy without entropy = -383.16628678 energy(sigma->0) = -383.14141203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1090868E-04 (-0.6205259E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1547785 magnetization
Broyden mixing:
rms(total) = 0.96077E-04 rms(broyden)= 0.95957E-04
rms(prec ) = 0.10285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8045
8.8804 6.7186 4.4197 2.6628 2.4728 1.8282 1.7727 1.7727 1.3661 1.3661
1.4092 1.0265 1.0265 0.2699 1.0164 1.0164 1.0602 0.8054 0.8054 0.6471
0.6471 0.8778 0.8778 0.8288 0.6651 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.45491508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34819782
PAW double counting = 18906.08789958 -18761.64645428
entropy T*S EENTRO = 0.03731246
eigenvalues EBANDS = -2133.63649177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12898556 eV
energy without entropy = -383.16629802 energy(sigma->0) = -383.14142304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7936942E-06 (-0.1490512E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1547785 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14178.89376012
-Hartree energ DENC = -20535.45613382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34822394
PAW double counting = 18906.09649760 -18761.65507165
entropy T*S EENTRO = 0.03731181
eigenvalues EBANDS = -2133.63527995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12898635 eV
energy without entropy = -383.16629816 energy(sigma->0) = -383.14142362
--------------------------------------------------------------------------------------------------------
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 -57.5043 2 -57.3349 3 -57.9206 4 -57.6655 5 -57.5839
6 -58.0703 7 -92.9688 8 -93.4517 9 -92.9910 10 -92.7006
11 -92.7010 12 -93.2012 13 -93.6120 14 -93.2162 15 -93.0172
16 -93.0249 17 -79.2707 18 -79.6225 19 -80.3793 20 -80.1817
21 -79.5839 22 -79.8197 23 -80.5356 24 -80.3164 25 -71.8790
26 -72.1377 27 -72.1301 28 -72.1515 29 -72.0992 30 -72.6132
31 -41.6435 32 -41.5408 33 -43.3486 34 -41.1428 35 -41.0938
36 -41.2095 37 -41.7237 38 -41.7506 39 -41.6775 40 -44.7156
41 -44.6267 42 -39.6872 43 -39.7392 44 -39.6022 45 -39.7170
46 -39.6262 47 -39.7417 48 -42.8620 49 -42.7674 50 -42.7942
51 -42.8906 52 -41.8042 53 -41.7248 54 -43.5901 55 -41.4293
56 -41.3617 57 -41.4623 58 -41.8448 59 -41.8779 60 -41.8152
61 -44.7997 62 -44.8528 63 -40.0397 64 -39.7935 65 -40.0226
66 -39.9245 67 -40.0153 68 -40.0933 69 -43.3246 70 -43.6838
71 -43.2241 72 -43.0442
E-fermi : -5.1104 XC(G=0): -1.0342 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0900 2.00000
2 -24.9573 2.00000
3 -24.5587 2.00000
4 -24.3950 2.00000
5 -24.1857 2.00000
6 -23.9592 2.00000
7 -23.6767 2.00000
8 -23.4319 2.00000
9 -20.7310 2.00000
10 -20.4520 2.00000
11 -20.4416 2.00000
12 -20.2330 2.00000
13 -19.7943 2.00000
14 -19.4496 2.00000
15 -17.3308 2.00000
16 -17.1687 2.00000
17 -16.8466 2.00000
18 -16.6360 2.00000
19 -16.4358 2.00000
20 -16.2056 2.00000
21 -13.7556 2.00000
22 -13.5280 2.00000
23 -13.4256 2.00000
24 -13.1640 2.00000
25 -12.9162 2.00000
26 -12.7295 2.00000
27 -12.5978 2.00000
28 -12.4507 2.00000
29 -12.3961 2.00000
30 -12.0547 2.00000
31 -11.8342 2.00000
32 -11.7445 2.00000
33 -11.5439 2.00000
34 -11.5368 2.00000
35 -11.2350 2.00000
36 -11.1787 2.00000
37 -10.5938 2.00000
38 -10.4604 2.00000
39 -10.2933 2.00000
40 -10.1211 2.00000
41 -10.0402 2.00000
42 -9.8810 2.00000
43 -9.8688 2.00000
44 -9.8549 2.00000
45 -9.7304 2.00000
46 -9.6512 2.00000
47 -9.5313 2.00000
48 -9.4850 2.00000
49 -9.3827 2.00000
50 -9.3585 2.00000
51 -9.2942 2.00000
52 -9.1701 2.00000
53 -9.0920 2.00000
54 -9.0652 2.00000
55 -9.0125 2.00000
56 -8.8771 2.00000
57 -8.8376 2.00000
58 -8.6641 2.00000
59 -8.6385 2.00000
60 -8.5637 2.00000
61 -8.5557 2.00000
62 -8.4026 2.00000
63 -8.2654 2.00000
64 -8.1641 2.00000
65 -8.1174 2.00000
66 -8.0046 2.00000
67 -7.9953 2.00000
68 -7.8842 2.00000
69 -7.8389 2.00000
70 -7.7415 2.00000
71 -7.7122 2.00000
72 -7.4951 2.00000
73 -7.4040 2.00000
74 -7.3219 2.00000
75 -7.2853 2.00000
76 -7.1880 2.00000
77 -7.0234 2.00000
78 -6.9363 2.00000
79 -6.9291 2.00000
80 -6.8348 2.00000
81 -6.7653 2.00000
82 -6.7518 2.00000
83 -6.6737 2.00000
84 -6.4791 2.00000
85 -6.2421 2.00000
86 -6.1011 2.00000
87 -5.8584 2.00000
88 -5.8169 2.00001
89 -5.6265 2.00161
90 -5.3303 2.06519
91 -5.2727 1.98568
92 -5.2589 1.94752
93 -0.8552 -0.00000
94 -0.7211 -0.00000
95 -0.4638 -0.00000
96 -0.3410 -0.00000
97 -0.2005 -0.00000
98 -0.1384 -0.00000
99 -0.0312 -0.00000
100 0.0033 -0.00000
101 0.1702 -0.00000
102 0.2176 0.00000
103 0.2707 0.00000
104 0.3522 0.00000
105 0.3722 0.00000
106 0.3859 0.00000
107 0.4544 0.00000
108 0.5052 0.00000
109 0.5445 0.00000
110 0.5830 0.00000
111 0.6416 0.00000
112 0.6545 0.00000
113 0.6700 0.00000
114 0.7134 0.00000
115 0.7530 0.00000
116 0.7648 0.00000
117 0.8007 0.00000
118 0.8104 0.00000
119 0.8320 0.00000
120 0.8517 0.00000
121 0.8892 0.00000
122 0.9184 0.00000
123 0.9365 0.00000
124 1.0165 0.00000
125 1.0487 0.00000
126 1.0639 0.00000
127 1.0855 0.00000
128 1.1065 0.00000
129 1.1452 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.530 17.991 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.433 -0.002
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.006 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003
0.004 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.101 0.199 -0.043 0.015 0.031 -0.007
-3.081 1.334 -0.077 -0.157 0.040 -0.008 -0.017 0.004
0.101 -0.077 1.592 -0.001 -0.006 0.137 -0.003 0.006
0.199 -0.157 -0.001 1.588 0.001 -0.003 0.131 -0.002
-0.043 0.040 -0.006 0.001 1.603 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -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 4997.14030 3851.23713 5330.50373 615.34790 -447.69340 1326.81023
Hartree 6990.27205 5963.21962 7581.97065 532.39454 -380.64514 1304.45587
E(xc) -723.99604 -724.23898 -724.07684 0.26582 -0.28141 -0.02866
Local -13978.14214-11799.45803-14882.52650 -1144.45230 808.06600 -2636.17533
n-local -66.42336 -63.11893 -65.12642 -0.80135 -0.47976 -4.07505
augment 10.98526 10.08479 10.11954 -0.19328 1.44371 0.11997
Kinetic 2748.21641 2741.23822 2723.84090 -4.50043 20.02689 7.31637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1847731 -8.2734291 -12.5321853 -1.9390878 0.4368801 -1.5765952
in kB -1.6350706 -1.4728334 -2.2309759 -0.3451958 0.0777733 -0.2806650
external PRESSURE = -1.7796266 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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0.557E+02 0.183E+03 0.253E+02 -.553E+02 -.180E+03 -.250E+02 -.285E+00 -.306E+01 -.350E+00 -.382E-04 -.862E-04 -.129E-04
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0.790E+02 -.571E+02 -.961E+02 -.761E+02 0.568E+02 0.951E+02 -.298E+01 0.401E+00 0.884E+00 0.191E-03 -.445E-05 0.202E-03
0.543E+02 -.148E+03 -.616E+02 -.521E+02 0.147E+03 0.604E+02 -.222E+01 0.171E+01 0.124E+01 0.453E-04 -.210E-04 0.817E-04
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0.624E+02 -.113E+03 0.243E+03 -.283E+02 0.104E+03 -.242E+03 -.340E+02 0.876E+01 -.135E+01 -.740E-04 -.679E-04 -.344E-04
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0.857E+02 -.195E+02 -.255E+02 -.925E+02 0.218E+02 0.243E+02 0.676E+01 -.230E+01 0.119E+01 -.260E-04 0.748E-05 0.128E-04
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0.148E+02 -.530E+01 -.817E+02 -.149E+02 0.443E+01 0.870E+02 0.117E+00 0.850E+00 -.534E+01 0.333E-04 -.177E-04 0.603E-04
0.421E+02 0.268E+02 0.512E+01 -.453E+02 -.306E+02 -.742E+01 0.304E+01 0.384E+01 0.234E+01 0.702E-04 -.262E-04 0.638E-04
0.419E+02 -.639E+02 -.901E+01 -.442E+02 0.686E+02 0.807E+01 0.226E+01 -.469E+01 0.954E+00 0.387E-04 0.236E-04 0.460E-04
0.114E+02 -.816E+02 0.141E+02 -.116E+02 0.865E+02 -.162E+02 0.192E+00 -.492E+01 0.212E+01 0.965E-05 -.271E-04 0.213E-04
0.438E+01 -.354E+02 -.732E+02 -.413E+01 0.360E+02 0.785E+02 -.220E+00 -.570E+00 -.531E+01 0.753E-05 -.950E-05 0.202E-04
0.621E+02 -.146E+02 -.464E+00 -.668E+02 0.123E+02 -.612E+00 0.474E+01 0.230E+01 0.106E+01 0.249E-04 0.140E-05 0.227E-04
-.322E+02 -.889E+02 0.867E+02 0.338E+02 0.950E+02 -.915E+02 -.171E+01 -.623E+01 0.499E+01 0.163E-04 -.990E-05 -.213E-04
-.365E+02 -.908E+02 -.720E+02 0.368E+02 0.973E+02 0.782E+02 -.291E+00 -.620E+01 -.587E+01 -.475E-05 -.489E-04 -.130E-04
-.462E+02 0.150E+02 0.513E+02 0.469E+02 -.152E+02 -.544E+02 -.742E+00 0.138E+00 0.300E+01 0.207E-04 -.259E-04 0.237E-04
-.709E+02 0.257E+02 -.191E+02 0.732E+02 -.265E+02 0.206E+02 -.239E+01 0.799E+00 -.170E+01 -.289E-04 -.300E-04 0.383E-04
0.376E+02 0.431E+02 -.389E+00 -.402E+02 -.444E+02 0.140E+01 0.266E+01 0.127E+01 -.981E+00 0.355E-04 -.628E-05 0.250E-04
0.713E+01 0.745E+00 0.517E+02 -.766E+01 0.101E+01 -.541E+02 0.563E+00 -.180E+01 0.244E+01 0.409E-04 -.208E-04 0.225E-04
0.371E+02 -.285E+01 -.288E+02 -.396E+02 0.501E+01 0.291E+02 0.233E+01 -.209E+01 -.376E+00 0.106E-03 -.388E-04 0.604E-04
0.176E+02 0.570E+02 -.259E+02 -.187E+02 -.600E+02 0.264E+02 0.101E+01 0.294E+01 -.549E+00 0.794E-04 0.512E-04 0.227E-04
-.237E+02 -.619E+02 -.544E+02 0.251E+02 0.718E+02 0.567E+02 -.889E+00 -.805E+01 -.171E+01 -.330E-04 -.351E-03 -.673E-04
-.774E+02 0.627E+02 -.454E+02 0.870E+02 -.702E+02 0.478E+02 -.679E+01 0.555E+01 -.173E+01 -.266E-03 0.212E-03 -.804E-04
-.703E+02 0.125E+02 0.640E+02 0.752E+02 -.111E+02 -.684E+02 -.512E+01 -.139E+01 0.461E+01 0.371E-04 0.293E-04 0.104E-04
-.347E+02 0.820E+02 -.307E+02 0.361E+02 -.862E+02 0.339E+02 -.184E+01 0.499E+01 -.383E+01 0.178E-04 0.166E-04 0.415E-04
-----------------------------------------------------------------------------------------------
0.417E+02 -.601E+02 -.375E+02 0.242E-12 0.171E-12 0.924E-13 -.417E+02 0.600E+02 0.375E+02 0.135E-02 -.246E-02 0.277E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24207 10.56395 4.70991 0.044022 -0.000279 -0.035265
7.78689 7.95110 3.99213 0.048771 0.004587 0.001803
3.88667 9.14262 3.23019 0.016364 -0.010255 0.008360
19.59456 12.76505 7.47328 -0.002774 0.084146 0.005327
16.72112 11.59968 7.55398 -0.094462 0.074099 -0.112246
18.07536 15.49959 7.46931 -0.026190 0.014437 -0.033364
7.85595 9.81418 4.08647 -0.113684 -0.020920 -0.205779
4.84365 10.73111 3.49732 -0.028675 -0.014024 0.032715
10.60416 10.81708 5.23774 -0.234580 -0.228137 -0.103011
13.25084 9.50657 5.20521 0.052576 -0.011324 0.133740
11.02826 8.46475 7.09785 -0.003276 -0.012733 -0.074322
18.40876 11.49228 6.77440 0.088720 -0.204776 0.125805
19.51138 14.49578 6.79774 0.015230 -0.005296 0.047893
19.29474 8.42725 6.70790 0.389917 0.210668 0.311752
17.35450 6.38402 5.64421 -0.553194 1.035785 0.376016
17.15749 7.29720 8.52517 1.358362 0.480668 2.225402
8.21657 10.44009 2.59507 0.086114 -0.043921 0.115067
9.05384 10.22913 5.13537 0.339141 0.162349 0.155678
5.57231 11.25326 2.08332 0.006307 0.004590 0.004166
3.78809 11.95034 3.92242 -0.050302 0.016137 -0.003996
18.27402 11.65608 5.13381 0.062330 0.102040 -0.061245
19.01359 9.99203 7.12622 -0.104149 0.096317 -0.091504
19.41377 14.26169 5.14148 -0.013217 0.196091 -0.140153
20.93214 15.33289 7.04132 -0.011732 -0.259909 -0.265319
11.63834 9.55208 5.85758 -0.067621 -0.019102 0.014827
10.14355 9.20983 8.37718 0.279341 0.222868 0.275781
13.86584 11.11978 5.26346 0.093697 -0.019383 -0.128103
17.94022 7.39218 6.99933 -0.104008 -0.440720 -1.095231
18.30692 7.70320 9.89792 -4.614664 -0.393240 -2.687409
18.36361 5.15579 5.06920 1.197777 -1.471474 0.249617
5.89067 9.99634 5.58731 -0.001135 -0.001635 0.039470
6.48063 11.58281 5.06427 -0.010131 -0.007485 0.010216
7.46861 10.88661 2.14989 -0.067078 -0.004703 -0.013231
7.62904 7.48437 4.97492 -0.013484 0.005174 0.025831
8.73777 7.56895 3.58995 -0.008718 -0.011319 -0.005010
6.98467 7.62183 3.31636 -0.030034 -0.032733 -0.021150
3.09341 9.27451 2.47859 -0.003640 -0.003111 -0.007583
3.41504 8.79526 4.16356 0.003675 0.004123 -0.011653
4.55113 8.33804 2.87884 -0.015538 0.015141 0.001740
5.01070 11.71637 1.44307 -0.020181 0.026772 -0.039323
2.93105 11.69742 4.29842 0.017253 0.003106 -0.010666
11.09707 11.22089 3.89640 0.007343 0.031109 -0.057839
10.56118 11.98559 6.15474 -0.024808 0.062660 0.071664
13.99100 8.47565 6.00667 -0.005976 0.017356 -0.038864
13.31774 9.13306 3.76465 -0.030761 -0.038451 -0.071307
10.08799 7.48075 6.48649 0.007138 -0.003807 0.013000
12.21595 7.77559 7.67808 -0.015454 0.017047 0.014826
9.20071 9.54478 8.20364 -0.100533 0.011743 -0.037150
10.62299 9.83811 9.03277 -0.160924 -0.230245 -0.230493
14.61541 11.38558 4.62572 -0.025052 -0.003015 -0.008811
14.00520 11.56377 6.16546 0.018207 0.073204 0.130817
19.45827 12.78743 8.56780 0.048187 0.023802 0.012946
20.61843 12.40322 7.28580 0.070553 -0.028496 0.009830
18.67623 12.48137 4.78266 -0.059236 -0.092291 0.060351
16.70956 11.43026 8.63914 0.076231 -0.020575 0.021567
16.10513 10.82297 7.07854 -0.152969 0.000299 0.042204
16.25690 12.58020 7.35245 -0.002989 -0.082956 0.012015
18.04780 16.50923 7.02864 0.005365 -0.021474 0.008826
18.13651 15.61285 8.56445 0.029223 -0.009409 -0.037556
17.10948 15.01808 7.24824 0.044689 -0.001166 -0.011313
19.61811 15.02144 4.56562 -0.040322 -0.174119 0.134760
20.93663 16.02511 7.70842 0.008972 0.292658 0.279608
19.63756 8.32761 5.25964 -0.036133 -0.053367 -0.061723
20.47841 8.02175 7.53713 -0.120618 -0.012674 -0.129122
16.08983 5.77238 6.14725 0.045861 -0.018331 0.027998
17.09780 7.26236 4.45970 0.035816 -0.042571 0.114318
16.06524 8.28465 8.68933 -0.159131 0.070941 -0.048515
16.68985 5.91021 8.75793 -0.099864 -0.119206 -0.050142
18.42878 8.64880 10.09489 0.519451 1.921138 0.551652
19.03904 7.12470 10.07576 2.841568 -1.911405 0.739811
19.11820 5.36579 4.40852 -0.254690 0.003027 0.144970
18.66543 4.36877 5.68891 -0.376276 0.795952 -0.623972
-----------------------------------------------------------------------------------
total drift: 0.033933 -0.063788 0.005583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1289863511 eV
energy without entropy= -383.1662981602 energy(sigma->0) = -383.14142362
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.672 1.503 0.017 2.192
4 0.672 1.497 0.013 2.182
5 0.673 1.508 0.017 2.197
6 0.671 1.502 0.017 2.190
7 0.667 0.962 0.336 1.964
8 0.673 0.960 0.318 1.951
9 0.678 0.959 0.263 1.900
10 0.679 0.986 0.240 1.905
11 0.679 0.980 0.235 1.894
12 0.667 0.962 0.335 1.963
13 0.672 0.958 0.318 1.948
14 0.673 0.965 0.276 1.915
15 0.680 0.985 0.239 1.903
16 0.680 0.962 0.220 1.863
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.954 0.010 4.206
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.235 2.974 0.005 4.213
23 1.242 2.949 0.010 4.201
24 1.245 2.949 0.011 4.204
25 0.973 2.197 0.006 3.176
26 0.964 2.230 0.014 3.208
27 0.967 2.233 0.014 3.214
28 0.975 2.202 0.006 3.183
29 0.963 2.265 0.016 3.244
30 0.965 2.227 0.013 3.206
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 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.159 0.004 0.000 0.163
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.162 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 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.164
63 0.152 0.001 0.000 0.153
64 0.151 0.001 0.000 0.152
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.173 0.005 0.000 0.178
70 0.181 0.005 0.000 0.187
71 0.159 0.004 0.000 0.163
72 0.154 0.003 0.000 0.158
--------------------------------------------------
tot 33.13 55.79 3.02 91.95
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 686.824
User time (sec): 618.632
System time (sec): 68.192
Elapsed time (sec): 686.955
Maximum memory used (kb): 1305640.
Average memory used (kb): N/A
Minor page faults: 371926
Major page faults: 0
Voluntary context switches: 12130