iterations/neb0_image03_iter49_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 08:23:03
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 1.11 8 1.86 7 1.89
2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.502- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 59 1.10 58 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 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.66 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 21 1.65 22 1.65 5 1.86 4 1.88
13 0.650 0.725 0.453- 23 1.67 24 1.67 4 1.86 6 1.88
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.50 30 1.71 28 1.76
16 0.572 0.365 0.570- 67 1.48 68 1.48 28 1.75 29 1.80
17 0.274 0.523 0.173- 33 0.98 7 1.66
18 0.302 0.512 0.343- 7 1.65 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.499 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.67
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 16 1.75 15 1.76
29 0.610 0.385 0.660- 70 0.96 69 0.98 16 1.80
30 0.612 0.258 0.338- 71 1.02 72 1.04 15 1.71
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.11
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.379 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 0.277- 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 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.49
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 1.02
50 0.487 0.570 0.308- 27 1.02
51 0.468 0.578 0.412- 27 1.02
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 0.571 0.575- 5 1.10
56 0.536 0.541 0.471- 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 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.50
66 0.570 0.363 0.297- 15 1.49
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 0.98
70 0.635 0.356 0.672- 29 0.96
71 0.638 0.268 0.294- 30 1.02
72 0.622 0.218 0.380- 30 1.04
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)
0.207978590 0.528182600 0.313885190
0.259583510 0.397579310 0.265927650
0.129537860 0.457121830 0.215326160
0.653103630 0.638192280 0.498381750
0.557007670 0.579959930 0.502492350
0.602520580 0.774882960 0.498016490
0.261860580 0.490827020 0.272311460
0.161296860 0.536637670 0.233211300
0.353333310 0.540667620 0.348804130
0.441901510 0.475457220 0.347616270
0.367582590 0.423274410 0.472974780
0.613469410 0.574362450 0.451448250
0.650273210 0.724530080 0.453231010
0.643333680 0.421402800 0.447460340
0.578494470 0.319742180 0.376726810
0.572356000 0.365120990 0.569982050
0.274005260 0.522593250 0.173242070
0.301699940 0.511544300 0.342560200
0.185639780 0.562663360 0.138829480
0.126073970 0.597665290 0.261080760
0.609547060 0.582621860 0.342238820
0.633538840 0.499442340 0.475034630
0.646768920 0.713269290 0.343041600
0.697867650 0.766484810 0.469437050
0.387861080 0.477642480 0.390214030
0.338151340 0.460676560 0.558374910
0.462741000 0.555951380 0.351865360
0.597943030 0.369152860 0.465254390
0.609914130 0.385121240 0.659650820
0.612434320 0.257626280 0.338283990
0.196289910 0.499808380 0.372576710
0.215871350 0.579096900 0.337774050
0.248874880 0.544256730 0.143489910
0.254301920 0.374445750 0.331590540
0.291262640 0.378585540 0.239058950
0.232802890 0.381011070 0.220904380
0.103069430 0.463591790 0.165217410
0.113841590 0.439658730 0.277479580
0.151698200 0.416971260 0.191826460
0.167001230 0.585813360 0.095966780
0.097600290 0.585007700 0.286394230
0.369801860 0.560935660 0.259347940
0.351973430 0.599280380 0.410150930
0.466314060 0.423803930 0.400554520
0.443934300 0.457031310 0.251257030
0.336134200 0.373999870 0.432422320
0.407100030 0.388865460 0.511945920
0.306670630 0.477285630 0.546903750
0.354150010 0.491811080 0.602156890
0.487140760 0.569553680 0.308404640
0.467533140 0.578189260 0.412071160
0.648632870 0.639373960 0.571361100
0.687232020 0.619835660 0.485886670
0.622642960 0.624114320 0.319049130
0.556931510 0.571144970 0.575042460
0.535917490 0.541499360 0.471148250
0.541794900 0.629132270 0.489920660
0.601668990 0.825427750 0.468729360
0.604635660 0.780531800 0.570998650
0.570400750 0.750774800 0.483216760
0.653943240 0.750974640 0.304693080
0.697971070 0.801237350 0.514111980
0.654672450 0.416252320 0.350529210
0.682565620 0.400982330 0.502262340
0.536406040 0.288389820 0.409908730
0.570042200 0.363043430 0.297350240
0.535634100 0.414350510 0.578923890
0.556272690 0.295704660 0.583733140
0.614419450 0.432399290 0.673137520
0.634764230 0.356020860 0.671620080
0.637523130 0.268236010 0.294130090
0.622420050 0.218476590 0.379656520
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)
0.20797859 0.52818260 0.31388519
0.25958351 0.39757931 0.26592765
0.12953786 0.45712183 0.21532616
0.65310363 0.63819228 0.49838175
0.55700767 0.57995993 0.50249235
0.60252058 0.77488296 0.49801649
0.26186058 0.49082702 0.27231146
0.16129686 0.53663767 0.23321130
0.35333331 0.54066762 0.34880413
0.44190151 0.47545722 0.34761627
0.36758259 0.42327441 0.47297478
0.61346941 0.57436245 0.45144825
0.65027321 0.72453008 0.45323101
0.64333368 0.42140280 0.44746034
0.57849447 0.31974218 0.37672681
0.57235600 0.36512099 0.56998205
0.27400526 0.52259325 0.17324207
0.30169994 0.51154430 0.34256020
0.18563978 0.56266336 0.13882948
0.12607397 0.59766529 0.26108076
0.60954706 0.58262186 0.34223882
0.63353884 0.49944234 0.47503463
0.64676892 0.71326929 0.34304160
0.69786765 0.76648481 0.46943705
0.38786108 0.47764248 0.39021403
0.33815134 0.46067656 0.55837491
0.46274100 0.55595138 0.35186536
0.59794303 0.36915286 0.46525439
0.60991413 0.38512124 0.65965082
0.61243432 0.25762628 0.33828399
0.19628991 0.49980838 0.37257671
0.21587135 0.57909690 0.33777405
0.24887488 0.54425673 0.14348991
0.25430192 0.37444575 0.33159054
0.29126264 0.37858554 0.23905895
0.23280289 0.38101107 0.22090438
0.10306943 0.46359179 0.16521741
0.11384159 0.43965873 0.27747958
0.15169820 0.41697126 0.19182646
0.16700123 0.58581336 0.09596678
0.09760029 0.58500770 0.28639423
0.36980186 0.56093566 0.25934794
0.35197343 0.59928038 0.41015093
0.46631406 0.42380393 0.40055452
0.44393430 0.45703131 0.25125703
0.33613420 0.37399987 0.43242232
0.40710003 0.38886546 0.51194592
0.30667063 0.47728563 0.54690375
0.35415001 0.49181108 0.60215689
0.48714076 0.56955368 0.30840464
0.46753314 0.57818926 0.41207116
0.64863287 0.63937396 0.57136110
0.68723202 0.61983566 0.48588667
0.62264296 0.62411432 0.31904913
0.55693151 0.57114497 0.57504246
0.53591749 0.54149936 0.47114825
0.54179490 0.62913227 0.48992066
0.60166899 0.82542775 0.46872936
0.60463566 0.78053180 0.57099865
0.57040075 0.75077480 0.48321676
0.65394324 0.75097464 0.30469308
0.69797107 0.80123735 0.51411198
0.65467245 0.41625232 0.35052921
0.68256562 0.40098233 0.50226234
0.53640604 0.28838982 0.40990873
0.57004220 0.36304343 0.29735024
0.53563410 0.41435051 0.57892389
0.55627269 0.29570466 0.58373314
0.61441945 0.43239929 0.67313752
0.63476423 0.35602086 0.67162008
0.63752313 0.26823601 0.29413009
0.62242005 0.21847659 0.37965652
position of ions in cartesian coordinates (Angst):
6.23935770 10.56365200 4.70827785
7.78750530 7.95158620 3.98891475
3.88613580 9.14243660 3.22989240
19.59310890 12.76384560 7.47572625
16.71023010 11.59919860 7.53738525
18.07561740 15.49765920 7.47024735
7.85581740 9.81654040 4.08467190
4.83890580 10.73275340 3.49816950
10.59999930 10.81335240 5.23206195
13.25704530 9.50914440 5.21424405
11.02747770 8.46548820 7.09462170
18.40408230 11.48724900 6.77172375
19.50819630 14.49060160 6.79846515
19.30001040 8.42805600 6.71190510
17.35483410 6.39484360 5.65090215
17.17068000 7.30241980 8.54973075
8.22015780 10.45186500 2.59863105
9.05099820 10.23088600 5.13840300
5.56919340 11.25326720 2.08244220
3.78221910 11.95330580 3.91621140
18.28641180 11.65243720 5.13358230
19.00616520 9.98884680 7.12551945
19.40306760 14.26538580 5.14562400
20.93602950 15.32969620 7.04155575
11.63583240 9.55284960 5.85321045
10.14454020 9.21353120 8.37562365
13.88223000 11.11902760 5.27798040
17.93829090 7.38305720 6.97881585
18.29742390 7.70242480 9.89476230
18.37302960 5.15252560 5.07425985
5.88869730 9.99616760 5.58865065
6.47614050 11.58193800 5.06661075
7.46624640 10.88513460 2.15234865
7.62905760 7.48891500 4.97385810
8.73787920 7.57171080 3.58588425
6.98408670 7.62022140 3.31356570
3.09208290 9.27183580 2.47826115
3.41524770 8.79317460 4.16219370
4.55094600 8.33942520 2.87739690
5.01003690 11.71626720 1.43950170
2.92800870 11.70015400 4.29591345
11.09405580 11.21871320 3.89021910
10.55920290 11.98560760 6.15226395
13.98942180 8.47607860 6.00831780
13.31802900 9.14062620 3.76885545
10.08402600 7.47999740 6.48633480
12.21300090 7.77730920 7.67918880
9.20011890 9.54571260 8.20355625
10.62450030 9.83622160 9.03235335
14.61422280 11.39107360 4.62606960
14.02599420 11.56378520 6.18106740
19.45898610 12.78747920 8.57041650
20.61696060 12.39671320 7.28830005
18.67928880 12.48228640 4.78573695
16.70794530 11.42289940 8.62563690
16.07752470 10.82998720 7.06722375
16.25384700 12.58264540 7.34880990
18.05006970 16.50855500 7.03094040
18.13906980 15.61063600 8.56497975
17.11202250 15.01549600 7.24825140
19.61829720 15.01949280 4.57039620
20.93913210 16.02474700 7.71167970
19.64017350 8.32504640 5.25793815
20.47696860 8.01964660 7.53393510
16.09218120 5.76779640 6.14863095
17.10126600 7.26086860 4.46025360
16.06902300 8.28701020 8.68385835
16.68818070 5.91409320 8.75599710
18.43258350 8.64798580 10.09706280
19.04292690 7.12041720 10.07430120
19.12569390 5.36472020 4.41195135
18.67260150 4.36953180 5.69484780
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2396
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) : 0.1449906E+04 (-0.4419900E+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 = 14179.96135532
-Hartree energ DENC = -19696.65472790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86175170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00036039
eigenvalues EBANDS = -1103.11246761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.90550330 eV
energy without entropy = 1449.90586369 energy(sigma->0) = 1449.90562343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225063E+04 (-0.1149127E+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 = 14179.96135532
-Hartree energ DENC = -19696.65472790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86175170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05155181
eigenvalues EBANDS = -2328.22711582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.84276729 eV
energy without entropy = 224.79121548 energy(sigma->0) = 224.82558335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873375E+03 (-0.5840710E+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 = 14179.96135532
-Hartree energ DENC = -19696.65472790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86175170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02838351
eigenvalues EBANDS = -2915.54145153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.49473672 eV
energy without entropy = -362.52312023 energy(sigma->0) = -362.50419789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7089481E+02 (-0.7066546E+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 = 14179.96135532
-Hartree energ DENC = -19696.65472790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86175170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04091817
eigenvalues EBANDS = -2986.44879978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38955031 eV
energy without entropy = -433.43046848 energy(sigma->0) = -433.40318970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1592823E+01 (-0.1590175E+01)
number of electron 184.0000033 magnetization
augmentation part 8.2982066 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -19696.65472790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86175170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04100594
eigenvalues EBANDS = -2988.04171068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98237345 eV
energy without entropy = -435.02337938 energy(sigma->0) = -434.99604209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4611705E+02 (-0.1483189E+02)
number of electron 184.0000030 magnetization
augmentation part 6.4004618 magnetization
Broyden mixing:
rms(total) = 0.20896E+01 rms(broyden)= 0.20888E+01
rms(prec ) = 0.21279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20125.51591692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22345658
PAW double counting = 10115.98811440 -9970.50496297
entropy T*S EENTRO = 0.05449204
eigenvalues EBANDS = -2533.31356300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.86531897 eV
energy without entropy = -388.91981101 energy(sigma->0) = -388.88348298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456689E+01 (-0.1297954E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1075248 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10426E+01
rms(prec ) = 0.10681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20267.84522469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41651432
PAW double counting = 15013.38250627 -14868.62313503
entropy T*S EENTRO = 0.03145948
eigenvalues EBANDS = -2394.97381082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.40862956 eV
energy without entropy = -385.44008904 energy(sigma->0) = -385.41911605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1464119E+01 (-0.2257376E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1999171 magnetization
Broyden mixing:
rms(total) = 0.44072E+00 rms(broyden)= 0.44067E+00
rms(prec ) = 0.45964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.2512 1.0673 1.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20340.07400527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.35567676
PAW double counting = 17173.18556563 -17028.63855804
entropy T*S EENTRO = 0.04266607
eigenvalues EBANDS = -2325.01891678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94451071 eV
energy without entropy = -383.98717679 energy(sigma->0) = -383.95873274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5866295E+00 (-0.6974442E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1748523 magnetization
Broyden mixing:
rms(total) = 0.11225E+00 rms(broyden)= 0.11215E+00
rms(prec ) = 0.13239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.2914 1.1627 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20422.96654796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54499305
PAW double counting = 18860.66890366 -18716.42867179
entropy T*S EENTRO = 0.04747967
eigenvalues EBANDS = -2245.42709873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35788118 eV
energy without entropy = -383.40536085 energy(sigma->0) = -383.37370774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5009025E-01 (-0.3403933E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1666710 magnetization
Broyden mixing:
rms(total) = 0.10562E+00 rms(broyden)= 0.10540E+00
rms(prec ) = 0.12246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.3148 1.1400 0.9365 0.7708 0.7708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20444.15683563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12172477
PAW double counting = 18952.69257751 -18808.42215253
entropy T*S EENTRO = 0.05250678
eigenvalues EBANDS = -2224.79867275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30779093 eV
energy without entropy = -383.36029772 energy(sigma->0) = -383.32529320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2719691E-01 (-0.1330132E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1620349 magnetization
Broyden mixing:
rms(total) = 0.76265E-01 rms(broyden)= 0.76030E-01
rms(prec ) = 0.92769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.2546 1.4239 1.0279 1.0279 0.5762 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20451.21925803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28917122
PAW double counting = 18977.90876467 -18833.61997207
entropy T*S EENTRO = 0.04999830
eigenvalues EBANDS = -2217.89235904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28059403 eV
energy without entropy = -383.33059233 energy(sigma->0) = -383.29726013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1956795E-01 (-0.7472988E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1626065 magnetization
Broyden mixing:
rms(total) = 0.54203E-01 rms(broyden)= 0.54110E-01
rms(prec ) = 0.68884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
2.0733 2.0733 1.0719 1.0719 0.7293 0.7293 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20464.14068638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49074003
PAW double counting = 18966.74124499 -18822.40294164
entropy T*S EENTRO = 0.05068206
eigenvalues EBANDS = -2205.20312606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26102608 eV
energy without entropy = -383.31170814 energy(sigma->0) = -383.27792010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1220419E-01 (-0.1699889E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1597497 magnetization
Broyden mixing:
rms(total) = 0.72102E-01 rms(broyden)= 0.71934E-01
rms(prec ) = 0.84559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.4278 2.4278 1.1227 1.1227 0.8947 0.6385 0.4480 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20478.45186832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72421871
PAW double counting = 18951.76247335 -18807.38246916
entropy T*S EENTRO = 0.05370822
eigenvalues EBANDS = -2191.15794561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24882189 eV
energy without entropy = -383.30253011 energy(sigma->0) = -383.26672463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.8082959E-02 (-0.1577451E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1588083 magnetization
Broyden mixing:
rms(total) = 0.77189E-01 rms(broyden)= 0.76829E-01
rms(prec ) = 0.87587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.4777 2.4777 1.1247 1.1247 0.9070 0.5757 0.5757 0.3936 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20494.17394369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97242067
PAW double counting = 18943.16565457 -18798.74877948
entropy T*S EENTRO = 0.05248294
eigenvalues EBANDS = -2175.71163486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24073893 eV
energy without entropy = -383.29322187 energy(sigma->0) = -383.25823324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2403768E-02 (-0.5180793E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1601212 magnetization
Broyden mixing:
rms(total) = 0.48571E-01 rms(broyden)= 0.48337E-01
rms(prec ) = 0.56129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
2.8475 2.6538 1.0605 1.0605 0.9389 0.9389 0.6686 0.4343 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20496.82671883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00426412
PAW double counting = 18939.38542426 -18794.96349291
entropy T*S EENTRO = 0.05075841
eigenvalues EBANDS = -2173.09163112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23833516 eV
energy without entropy = -383.28909357 energy(sigma->0) = -383.25525463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1769333E-02 (-0.8303590E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1570094 magnetization
Broyden mixing:
rms(total) = 0.34646E-01 rms(broyden)= 0.34537E-01
rms(prec ) = 0.40191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
3.1459 2.5341 1.0778 1.0734 1.0734 0.8498 0.8498 0.4972 0.4972 0.2983
0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20509.20062950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17522192
PAW double counting = 18921.66027486 -18777.22443640
entropy T*S EENTRO = 0.04941080
eigenvalues EBANDS = -2160.90300709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24010449 eV
energy without entropy = -383.28951530 energy(sigma->0) = -383.25657476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3404374E-02 (-0.7080149E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1555731 magnetization
Broyden mixing:
rms(total) = 0.18040E-01 rms(broyden)= 0.17963E-01
rms(prec ) = 0.23279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
3.4476 2.4867 1.2239 1.2239 0.8540 0.8540 1.0361 0.8389 0.5109 0.5109
0.2943 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20513.71291193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22327785
PAW double counting = 18915.32371312 -18770.88524494
entropy T*S EENTRO = 0.04989753
eigenvalues EBANDS = -2156.44530141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24350887 eV
energy without entropy = -383.29340640 energy(sigma->0) = -383.26014138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9374890E-02 (-0.3044299E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1552749 magnetization
Broyden mixing:
rms(total) = 0.16600E-01 rms(broyden)= 0.16508E-01
rms(prec ) = 0.20363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
4.2245 2.4732 2.0021 1.1389 1.1389 0.9682 0.9682 0.7634 0.7634 0.5113
0.5113 0.2956 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20520.55710852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27047308
PAW double counting = 18903.04775740 -18758.60526979
entropy T*S EENTRO = 0.04910829
eigenvalues EBANDS = -2149.66090514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25288376 eV
energy without entropy = -383.30199205 energy(sigma->0) = -383.26925319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1155127E-01 (-0.3039010E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1552147 magnetization
Broyden mixing:
rms(total) = 0.13004E-01 rms(broyden)= 0.12940E-01
rms(prec ) = 0.15166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
4.7986 2.5419 2.3931 1.2834 1.0559 1.0559 0.8037 0.8037 0.8471 0.8471
0.5040 0.5040 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20528.74687329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31784782
PAW double counting = 18888.75235181 -18744.30750802
entropy T*S EENTRO = 0.04972498
eigenvalues EBANDS = -2141.53303924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26443503 eV
energy without entropy = -383.31416001 energy(sigma->0) = -383.28101002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7624425E-02 (-0.1284387E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1553993 magnetization
Broyden mixing:
rms(total) = 0.82785E-02 rms(broyden)= 0.82741E-02
rms(prec ) = 0.96527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
5.5567 2.6313 2.4675 1.3016 1.1143 1.1143 0.9770 0.9770 0.7829 0.7829
0.7462 0.5063 0.5063 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20531.87425440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32548802
PAW double counting = 18887.78699685 -18743.34232277
entropy T*S EENTRO = 0.04957009
eigenvalues EBANDS = -2138.42059815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27205945 eV
energy without entropy = -383.32162954 energy(sigma->0) = -383.28858282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5976941E-02 (-0.4979687E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1547260 magnetization
Broyden mixing:
rms(total) = 0.52209E-02 rms(broyden)= 0.52119E-02
rms(prec ) = 0.60660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
5.9973 2.8408 2.4146 1.4658 1.2538 1.2538 0.9370 0.9370 0.8277 0.8277
0.7638 0.7638 0.5068 0.5068 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20533.52331984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32548346
PAW double counting = 18890.76934036 -18746.32430496
entropy T*S EENTRO = 0.04939660
eigenvalues EBANDS = -2136.77769293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27803639 eV
energy without entropy = -383.32743299 energy(sigma->0) = -383.29450193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4497151E-02 (-0.2423724E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1549229 magnetization
Broyden mixing:
rms(total) = 0.50734E-02 rms(broyden)= 0.50540E-02
rms(prec ) = 0.58023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
6.6229 2.9991 2.3835 1.6119 1.2855 1.0528 1.0528 1.0755 0.8874 0.8796
0.8796 0.8031 0.8031 0.5060 0.5060 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20534.26736842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31762182
PAW double counting = 18894.02447301 -18749.57797274
entropy T*S EENTRO = 0.04921787
eigenvalues EBANDS = -2136.03156600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28253354 eV
energy without entropy = -383.33175142 energy(sigma->0) = -383.29893950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3659005E-02 (-0.2064174E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1550457 magnetization
Broyden mixing:
rms(total) = 0.25855E-02 rms(broyden)= 0.25797E-02
rms(prec ) = 0.30165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
7.0053 3.2683 2.3235 1.8693 1.8693 1.1128 1.1128 1.1209 0.8681 0.8681
0.8481 0.8481 0.7932 0.7932 0.5062 0.5062 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20534.79412482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31264163
PAW double counting = 18896.57764651 -18752.13042378
entropy T*S EENTRO = 0.04933344
eigenvalues EBANDS = -2135.50432643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28619255 eV
energy without entropy = -383.33552599 energy(sigma->0) = -383.30263703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2869490E-02 (-0.1559474E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1550380 magnetization
Broyden mixing:
rms(total) = 0.28494E-02 rms(broyden)= 0.28346E-02
rms(prec ) = 0.31380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
7.2201 3.5746 2.3063 2.0232 1.6867 1.2143 1.0872 1.0872 0.9220 0.9220
0.7967 0.7967 0.8846 0.8447 0.7557 0.5063 0.5063 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.06040783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30758463
PAW double counting = 18899.28049148 -18754.83309190
entropy T*S EENTRO = 0.04927427
eigenvalues EBANDS = -2135.23597361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28906204 eV
energy without entropy = -383.33833631 energy(sigma->0) = -383.30548680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8285487E-03 (-0.4082680E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1549645 magnetization
Broyden mixing:
rms(total) = 0.20124E-02 rms(broyden)= 0.20117E-02
rms(prec ) = 0.22262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
7.4468 3.7132 2.3292 2.3292 1.2391 1.2391 1.3201 1.3201 0.8861 0.8861
0.8028 0.8028 0.8802 0.8802 0.8476 0.8476 0.5062 0.5062 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.15563985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30603223
PAW double counting = 18899.79732023 -18755.35022016
entropy T*S EENTRO = 0.04927515
eigenvalues EBANDS = -2135.13971910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28989059 eV
energy without entropy = -383.33916574 energy(sigma->0) = -383.30631564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7107163E-03 (-0.2639469E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1548949 magnetization
Broyden mixing:
rms(total) = 0.21382E-02 rms(broyden)= 0.21374E-02
rms(prec ) = 0.23467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
7.8855 4.3430 2.5696 2.5696 1.5279 1.5279 1.0978 1.0978 1.1046 1.0023
1.0023 0.8678 0.8678 0.8018 0.8018 0.7565 0.7179 0.5063 0.5063 0.2957
0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.23990656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30522952
PAW double counting = 18898.95065421 -18754.50361072
entropy T*S EENTRO = 0.04930004
eigenvalues EBANDS = -2135.05532870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29060130 eV
energy without entropy = -383.33990134 energy(sigma->0) = -383.30703465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6402374E-03 (-0.2488200E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1548568 magnetization
Broyden mixing:
rms(total) = 0.10563E-02 rms(broyden)= 0.10546E-02
rms(prec ) = 0.11670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
8.0689 4.8175 2.5608 2.5608 1.5582 1.5582 1.2454 1.2454 1.0495 1.0495
1.1033 0.8037 0.8037 0.8594 0.8594 0.9211 0.7449 0.7449 0.5063 0.5063
0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.31508730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30458079
PAW double counting = 18898.88439337 -18754.43733571
entropy T*S EENTRO = 0.04930226
eigenvalues EBANDS = -2134.98015587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29124154 eV
energy without entropy = -383.34054380 energy(sigma->0) = -383.30767563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2641795E-03 (-0.1440433E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1548319 magnetization
Broyden mixing:
rms(total) = 0.52107E-03 rms(broyden)= 0.51395E-03
rms(prec ) = 0.58477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
8.3755 5.0376 2.6736 2.6736 1.6548 1.6548 1.1252 1.1252 1.2565 1.2565
1.2487 0.8107 0.8107 0.8462 0.8462 0.2957 0.2957 0.5063 0.5063 0.8552
0.8552 0.7001 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.34263473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30450725
PAW double counting = 18898.52878577 -18754.08186559
entropy T*S EENTRO = 0.04931004
eigenvalues EBANDS = -2134.95266937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29150572 eV
energy without entropy = -383.34081576 energy(sigma->0) = -383.30794240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1466276E-03 (-0.4787463E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1548496 magnetization
Broyden mixing:
rms(total) = 0.41637E-03 rms(broyden)= 0.41557E-03
rms(prec ) = 0.45826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
8.4317 5.1785 2.6794 2.6794 2.0685 2.0685 1.1914 1.1914 1.1966 1.1966
0.2957 0.2957 1.0404 0.5063 0.5063 0.8073 0.8073 0.8470 0.8470 0.8779
0.8779 0.8047 0.8047 0.7262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.35930698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30417320
PAW double counting = 18898.06698832 -18753.61998906
entropy T*S EENTRO = 0.04930946
eigenvalues EBANDS = -2134.93588820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29165235 eV
energy without entropy = -383.34096181 energy(sigma->0) = -383.30808884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8267709E-04 (-0.2906185E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1548542 magnetization
Broyden mixing:
rms(total) = 0.64475E-03 rms(broyden)= 0.64360E-03
rms(prec ) = 0.70382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
8.5303 5.6244 3.1067 2.6017 1.7720 1.7720 1.7662 1.1325 1.1325 1.1442
1.1442 1.0924 1.0924 0.8712 0.8712 0.8090 0.8090 0.8955 0.8955 0.2957
0.2957 0.5063 0.5063 0.7259 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.36537189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30409147
PAW double counting = 18898.04050017 -18753.59350422
entropy T*S EENTRO = 0.04930511
eigenvalues EBANDS = -2134.92981658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29173503 eV
energy without entropy = -383.34104013 energy(sigma->0) = -383.30817006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6123020E-04 (-0.2191734E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1548497 magnetization
Broyden mixing:
rms(total) = 0.24426E-03 rms(broyden)= 0.24299E-03
rms(prec ) = 0.26578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
8.6539 5.8636 3.2553 2.3581 2.3581 1.7856 1.7856 1.1857 1.1857 1.2635
1.2635 1.1286 1.0132 1.0132 0.8089 0.8089 0.8539 0.8539 0.2957 0.2957
0.5063 0.5063 0.8323 0.8323 0.7237 0.7237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.37689439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30439583
PAW double counting = 18897.94920052 -18753.50226833
entropy T*S EENTRO = 0.04930811
eigenvalues EBANDS = -2134.91859891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29179626 eV
energy without entropy = -383.34110437 energy(sigma->0) = -383.30823229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2732276E-04 (-0.1226842E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1548394 magnetization
Broyden mixing:
rms(total) = 0.16838E-03 rms(broyden)= 0.16825E-03
rms(prec ) = 0.18666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
8.6854 6.1986 3.6811 2.6159 2.6159 1.6854 1.4225 1.4225 1.1812 1.1812
1.3552 1.3552 1.0280 1.0280 0.8095 0.8095 0.8651 0.8651 0.2957 0.2957
0.5063 0.5063 0.8696 0.8696 0.8142 0.7270 0.7270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.38485736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30450399
PAW double counting = 18898.00732170 -18753.56040530
entropy T*S EENTRO = 0.04930311
eigenvalues EBANDS = -2134.91075062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29182358 eV
energy without entropy = -383.34112669 energy(sigma->0) = -383.30825795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1787726E-04 (-0.8164706E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1548485 magnetization
Broyden mixing:
rms(total) = 0.17691E-03 rms(broyden)= 0.17683E-03
rms(prec ) = 0.19585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
8.7177 6.3619 3.8710 2.5764 2.5764 1.6671 1.6671 1.2623 1.2623 1.2664
1.2664 1.4548 0.2957 0.2957 1.1012 1.1012 0.5063 0.5063 0.8100 0.8100
0.8540 0.8540 0.9197 0.9197 0.8070 0.8070 0.7423 0.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.38786947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30438525
PAW double counting = 18897.95852305 -18753.51157498
entropy T*S EENTRO = 0.04930278
eigenvalues EBANDS = -2134.90766900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29184146 eV
energy without entropy = -383.34114424 energy(sigma->0) = -383.30827572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6392554E-05 (-0.3131761E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1548485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14179.96135532
-Hartree energ DENC = -20535.38852903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30433791
PAW double counting = 18897.95175031 -18753.50479033
entropy T*S EENTRO = 0.04930474
eigenvalues EBANDS = -2134.90698236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29184785 eV
energy without entropy = -383.34115259 energy(sigma->0) = -383.30828276
--------------------------------------------------------------------------------------------------------
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 -57.5533 2 -57.3918 3 -57.9470 4 -57.6622 5 -57.5980
6 -58.0504 7 -93.0343 8 -93.4892 9 -93.0646 10 -92.7915
11 -92.7917 12 -93.1965 13 -93.5928 14 -93.1457 15 -92.8037
16 -92.9829 17 -79.3308 18 -79.7084 19 -80.4004 20 -80.2198
21 -79.5751 22 -79.8109 23 -80.5385 24 -80.2618 25 -71.9914
26 -72.2380 27 -72.2423 28 -71.9842 29 -72.1984 30 -72.3202
31 -41.6711 32 -41.5799 33 -43.4109 34 -41.1956 35 -41.1539
36 -41.2506 37 -41.7456 38 -41.7817 39 -41.7115 40 -44.7330
41 -44.6726 42 -39.7674 43 -39.7655 44 -39.7247 45 -39.7755
46 -39.7044 47 -39.8237 48 -42.9466 49 -42.8788 50 -42.9117
51 -42.9681 52 -41.7944 53 -41.7032 54 -43.5964 55 -41.4045
56 -41.3566 57 -41.5007 58 -41.8227 59 -41.8609 60 -41.8163
61 -44.8298 62 -44.7494 63 -39.9026 64 -39.8208 65 -39.8303
66 -39.7677 67 -39.9553 68 -40.0091 69 -43.3855 70 -43.5844
71 -42.9629 72 -42.8148
E-fermi : -5.2061 XC(G=0): -1.0344 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0762 2.00000
2 -24.9815 2.00000
3 -24.5043 2.00000
4 -24.4300 2.00000
5 -24.1916 2.00000
6 -24.0398 2.00000
7 -23.6780 2.00000
8 -23.5111 2.00000
9 -20.5830 2.00000
10 -20.5311 2.00000
11 -20.3850 2.00000
12 -20.3261 2.00000
13 -19.6324 2.00000
14 -19.5509 2.00000
15 -17.3177 2.00000
16 -17.2039 2.00000
17 -16.8357 2.00000
18 -16.6754 2.00000
19 -16.4310 2.00000
20 -16.2498 2.00000
21 -13.7323 2.00000
22 -13.5723 2.00000
23 -13.3887 2.00000
24 -13.2256 2.00000
25 -12.8125 2.00000
26 -12.7965 2.00000
27 -12.5603 2.00000
28 -12.4824 2.00000
29 -12.3143 2.00000
30 -12.1251 2.00000
31 -11.8323 2.00000
32 -11.7267 2.00000
33 -11.6164 2.00000
34 -11.3474 2.00000
35 -11.2953 2.00000
36 -11.2912 2.00000
37 -10.5521 2.00000
38 -10.5254 2.00000
39 -10.2664 2.00000
40 -10.1599 2.00000
41 -10.0297 2.00000
42 -9.9014 2.00000
43 -9.8620 2.00000
44 -9.7613 2.00000
45 -9.6937 2.00000
46 -9.6447 2.00000
47 -9.5337 2.00000
48 -9.5119 2.00000
49 -9.4464 2.00000
50 -9.3646 2.00000
51 -9.3084 2.00000
52 -9.1874 2.00000
53 -9.1297 2.00000
54 -9.0834 2.00000
55 -9.0650 2.00000
56 -8.9395 2.00000
57 -8.8062 2.00000
58 -8.7012 2.00000
59 -8.6304 2.00000
60 -8.6264 2.00000
61 -8.4857 2.00000
62 -8.4521 2.00000
63 -8.2515 2.00000
64 -8.1914 2.00000
65 -8.1262 2.00000
66 -8.0527 2.00000
67 -7.9678 2.00000
68 -7.8987 2.00000
69 -7.8831 2.00000
70 -7.7697 2.00000
71 -7.6226 2.00000
72 -7.4735 2.00000
73 -7.4567 2.00000
74 -7.3333 2.00000
75 -7.2411 2.00000
76 -7.1125 2.00000
77 -7.0884 2.00000
78 -7.0014 2.00000
79 -6.8987 2.00000
80 -6.8405 2.00000
81 -6.8035 2.00000
82 -6.7195 2.00000
83 -6.7106 2.00000
84 -6.5426 2.00000
85 -6.1230 2.00000
86 -6.0680 2.00000
87 -5.9316 2.00000
88 -5.8906 2.00001
89 -5.4211 2.06254
90 -5.3941 2.03539
91 -5.3692 1.98778
92 -5.3445 1.91426
93 -0.8405 -0.00000
94 -0.7465 -0.00000
95 -0.3879 -0.00000
96 -0.3439 -0.00000
97 -0.2055 -0.00000
98 -0.1188 -0.00000
99 -0.0437 -0.00000
100 -0.0221 -0.00000
101 0.1525 0.00000
102 0.2423 0.00000
103 0.2765 0.00000
104 0.3324 0.00000
105 0.3724 0.00000
106 0.4037 0.00000
107 0.4968 0.00000
108 0.5219 0.00000
109 0.5443 0.00000
110 0.6056 0.00000
111 0.6232 0.00000
112 0.6530 0.00000
113 0.6720 0.00000
114 0.7047 0.00000
115 0.7512 0.00000
116 0.7673 0.00000
117 0.7999 0.00000
118 0.8143 0.00000
119 0.8320 0.00000
120 0.8466 0.00000
121 0.8993 0.00000
122 0.9252 0.00000
123 0.9267 0.00000
124 1.0457 0.00000
125 1.0520 0.00000
126 1.0783 0.00000
127 1.0841 0.00000
128 1.1146 0.00000
129 1.1580 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.104 0.200 -0.043 0.015 0.031 -0.007
-3.072 1.330 -0.078 -0.159 0.040 -0.009 -0.017 0.004
0.104 -0.078 1.589 -0.000 -0.006 0.137 -0.003 0.005
0.200 -0.159 -0.000 1.586 0.003 -0.003 0.131 -0.002
-0.043 0.040 -0.006 0.003 1.601 0.005 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -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 5002.76050 3849.02883 5328.15946 616.25670 -446.87066 1342.04503
Hartree 6992.86896 5967.92637 7574.60066 529.70542 -378.27484 1307.94027
E(xc) -723.93350 -724.19546 -724.01545 0.27260 -0.28634 -0.07389
Local -13986.56430-11802.94211-14872.00037 -1141.66070 804.44566 -2654.01179
n-local -66.46782 -63.16423 -65.06520 -0.69028 -0.38898 -2.68859
augment 11.00673 10.14506 10.11331 -0.22389 1.45685 0.04614
Kinetic 2747.56590 2741.69896 2722.90268 -5.19150 20.38349 6.25466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0007816 -8.7398406 -12.5421673 -1.5316522 0.4651660 -0.4881690
in kB -1.7803362 -1.5558638 -2.2327529 -0.2726643 0.0828087 -0.0869037
external PRESSURE = -1.8563176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.956E+02 -.312E+02 -.107E+03 -.944E+02 0.298E+02 0.103E+03 -.117E+01 0.140E+01 0.333E+01 -.495E-04 -.202E-04 0.946E-04
0.556E+02 0.183E+03 0.258E+02 -.553E+02 -.180E+03 -.255E+02 -.295E+00 -.299E+01 -.335E+00 0.198E-04 -.106E-03 -.446E-04
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.172E+01 -.257E+01 -.243E+00 -.423E-04 -.128E-04 0.133E-04
-.129E+03 -.290E+02 -.104E+03 0.126E+03 0.292E+02 0.101E+03 0.252E+01 -.233E+00 0.255E+01 0.269E-05 -.796E-04 0.417E-04
0.789E+02 -.569E+02 -.947E+02 -.760E+02 0.564E+02 0.936E+02 -.297E+01 0.420E+00 0.113E+01 0.739E-04 -.371E-04 0.130E-03
0.543E+02 -.149E+03 -.620E+02 -.520E+02 0.147E+03 0.607E+02 -.221E+01 0.169E+01 0.126E+01 -.148E-04 -.619E-04 0.125E-03
0.813E+02 0.542E+02 -.109E+01 -.835E+02 -.560E+02 -.304E+00 0.205E+01 0.182E+01 0.120E+01 -.483E-04 -.566E-04 -.796E-04
0.115E+03 0.231E+02 -.208E+02 -.115E+03 -.260E+02 0.225E+02 0.892E-01 0.282E+01 -.175E+01 -.125E-04 -.479E-04 0.461E-04
-.238E+02 -.160E+03 0.247E+02 0.257E+02 0.162E+03 -.260E+02 -.204E+01 -.249E+01 0.127E+01 0.103E-03 0.421E-05 0.128E-04
-.538E+02 0.970E+02 0.760E+02 0.553E+02 -.978E+02 -.768E+02 -.161E+01 0.806E+00 0.761E+00 -.531E-04 -.240E-03 -.615E-04
0.134E+02 0.162E+03 -.759E+02 -.136E+02 -.164E+03 0.772E+02 0.239E+00 0.217E+01 -.133E+01 0.120E-03 -.822E-04 -.128E-03
-.338E+02 -.486E+02 -.478E+02 0.319E+02 0.515E+02 0.484E+02 0.200E+01 -.304E+01 -.417E+00 0.476E-04 -.638E-04 -.329E-04
-.391E+02 -.897E+02 -.559E+02 0.372E+02 0.892E+02 0.584E+02 0.213E+01 0.741E+00 -.244E+01 -.262E-04 -.111E-03 0.209E-05
-.204E+03 0.103E+03 0.497E+02 0.207E+03 -.105E+03 -.512E+02 -.212E+01 0.197E+01 0.150E+01 -.445E-04 -.236E-03 0.676E-04
0.553E+02 0.968E+02 0.850E+02 -.569E+02 -.975E+02 -.870E+02 0.122E+01 0.100E+01 0.201E+01 0.183E-03 -.356E-04 0.109E-03
0.759E+02 0.108E+03 -.107E+03 -.777E+02 -.109E+03 0.108E+03 0.299E+01 0.848E+00 0.202E+00 0.245E-03 0.127E-04 -.201E-04
-.881E+02 -.578E+02 0.263E+03 0.124E+03 0.531E+02 -.274E+03 -.354E+02 0.462E+01 0.111E+02 0.598E-04 -.958E-04 -.987E-04
0.699E+02 -.575E+02 -.102E+03 -.762E+02 0.549E+02 0.119E+03 0.656E+01 0.266E+01 -.174E+02 0.213E-04 -.112E-04 -.449E-04
0.623E+02 -.112E+03 0.243E+03 -.284E+02 0.104E+03 -.241E+03 -.339E+02 0.878E+01 -.148E+01 -.222E-04 -.113E-03 -.839E-04
0.231E+03 -.229E+03 -.540E+02 -.214E+03 0.262E+03 0.461E+02 -.161E+02 -.334E+02 0.781E+01 -.794E-04 -.152E-03 0.162E-03
-.211E+02 0.206E+02 0.289E+03 0.412E+01 -.486E+02 -.307E+03 0.170E+02 0.281E+02 0.179E+02 0.113E-03 -.143E-03 -.171E-03
-.205E+03 0.456E+02 -.817E+02 0.211E+03 -.433E+02 0.962E+02 -.606E+01 -.213E+01 -.145E+02 0.491E-04 -.323E-03 0.293E-04
-.880E+02 -.115E+03 0.251E+03 0.789E+02 0.820E+02 -.256E+03 0.909E+01 0.332E+02 0.560E+01 0.362E-04 -.156E-03 -.172E-03
-.305E+03 -.172E+03 -.280E+02 0.332E+03 0.158E+03 0.432E+01 -.264E+02 0.138E+02 0.235E+02 -.120E-03 -.103E-03 0.685E-04
-.997E+01 0.494E+02 -.876E+01 0.992E+01 -.509E+02 0.945E+01 0.517E-01 0.148E+01 -.649E+00 -.988E-04 -.123E-03 0.390E-05
0.944E+02 0.420E+02 -.202E+03 -.932E+02 -.575E+02 0.206E+03 -.100E+01 0.157E+02 -.353E+01 0.354E-04 0.446E-04 0.140E-04
0.818E+00 -.123E+03 0.700E+02 -.154E+02 0.124E+03 -.759E+02 0.146E+02 -.979E+00 0.594E+01 0.246E-03 0.190E-04 -.884E-06
-.370E+02 0.126E+03 -.603E+00 0.365E+02 -.126E+03 0.505E+00 0.468E+00 0.699E+00 0.127E+00 0.152E-03 -.108E-03 0.188E-03
-.624E+02 0.785E+02 -.203E+03 0.472E+02 -.839E+02 0.206E+03 0.116E+02 0.484E+01 -.525E+01 -.364E-04 -.520E-04 -.134E-03
-.712E+02 0.184E+03 0.101E+03 0.578E+02 -.186E+03 -.107E+03 0.143E+02 0.108E+01 0.622E+01 -.246E-04 0.190E-03 0.126E-03
0.435E+02 0.274E+02 -.720E+02 -.451E+02 -.301E+02 0.762E+02 0.163E+01 0.266E+01 -.421E+01 -.208E-04 0.129E-05 0.355E-04
0.834E+01 -.739E+02 -.425E+02 -.721E+01 0.787E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 -.120E-04 -.172E-05 0.307E-04
0.444E+02 -.490E+02 0.765E+02 -.507E+02 0.527E+02 -.804E+02 0.614E+01 -.364E+01 0.388E+01 0.205E-04 -.155E-04 -.189E-04
0.262E+02 0.632E+02 -.496E+02 -.270E+02 -.655E+02 0.544E+02 0.738E+00 0.231E+01 -.482E+01 0.348E-05 -.236E-04 -.275E-05
-.367E+02 0.600E+02 0.336E+02 0.414E+02 -.619E+02 -.356E+02 -.466E+01 0.189E+01 0.198E+01 0.124E-04 -.306E-04 -.141E-04
0.491E+02 0.580E+02 0.412E+02 -.529E+02 -.596E+02 -.445E+02 0.386E+01 0.166E+01 0.330E+01 0.122E-04 -.246E-04 -.132E-04
0.713E+02 0.140E+02 0.470E+02 -.752E+02 -.134E+02 -.506E+02 0.387E+01 -.576E+00 0.367E+01 -.187E-04 0.152E-05 -.161E-04
0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.420E+02 0.520E+02 0.230E+01 0.176E+01 -.450E+01 -.198E-04 -.279E-06 0.363E-04
0.288E+01 0.679E+02 0.276E+02 0.346E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 0.649E-05 -.148E-04 -.115E-04
0.643E+02 -.605E+02 0.928E+02 -.690E+02 0.645E+02 -.985E+02 0.462E+01 -.403E+01 0.563E+01 -.109E-04 -.606E-05 -.371E-04
0.113E+03 0.817E+00 -.442E+02 -.120E+03 -.275E+01 0.475E+02 0.740E+01 0.193E+01 -.328E+01 -.411E-04 -.232E-04 0.472E-04
-.124E+02 -.348E+02 0.485E+02 0.134E+02 0.357E+02 -.514E+02 -.104E+01 -.886E+00 0.287E+01 0.529E-05 0.159E-05 -.245E-04
0.790E+01 -.625E+02 -.274E+02 -.799E+01 0.650E+02 0.293E+02 0.738E-01 -.245E+01 -.190E+01 0.672E-06 0.117E-04 0.139E-04
-.143E+02 0.407E+02 -.855E+01 0.158E+02 -.429E+02 0.102E+02 -.151E+01 0.212E+01 -.161E+01 0.237E-04 -.615E-04 0.566E-05
-.724E+01 0.234E+02 0.560E+02 0.733E+01 -.242E+02 -.590E+02 -.119E+00 0.771E+00 0.299E+01 0.110E-04 -.438E-04 -.487E-04
0.255E+02 0.598E+02 -.153E+01 -.274E+02 -.618E+02 0.299E+00 0.193E+01 0.204E+01 0.125E+01 0.146E-04 -.270E-04 -.174E-04
-.173E+02 0.437E+02 -.313E+02 0.197E+02 -.452E+02 0.326E+02 -.246E+01 0.147E+01 -.122E+01 0.244E-04 -.179E-04 -.499E-05
0.857E+02 -.193E+02 -.256E+02 -.926E+02 0.216E+02 0.244E+02 0.676E+01 -.228E+01 0.118E+01 -.103E-03 0.450E-04 -.358E-05
-.184E+02 -.437E+02 -.777E+02 0.216E+02 0.477E+02 0.821E+02 -.328E+01 -.419E+01 -.458E+01 0.583E-04 0.787E-04 0.766E-04
-.451E+02 -.367E+02 0.665E+02 0.503E+02 0.387E+02 -.713E+02 -.512E+01 -.198E+01 0.468E+01 0.934E-04 0.327E-04 -.906E-04
-.642E+00 -.549E+02 -.599E+02 0.159E+01 0.582E+02 0.663E+02 -.934E+00 -.321E+01 -.637E+01 0.279E-04 0.502E-04 0.905E-04
-.201E+02 -.102E+02 -.857E+02 0.196E+02 0.103E+02 0.910E+02 0.604E+00 -.681E-01 -.524E+01 -.879E-05 -.121E-04 0.278E-04
-.937E+02 0.160E+02 -.755E+01 0.987E+02 -.177E+02 0.671E+01 -.492E+01 0.179E+01 0.853E+00 -.992E-05 -.238E-04 -.257E-05
-.373E+02 -.614E+02 0.759E+02 0.404E+02 0.681E+02 -.789E+02 -.314E+01 -.670E+01 0.303E+01 0.336E-05 -.403E-04 -.314E-04
0.145E+02 -.505E+01 -.814E+02 -.145E+02 0.418E+01 0.866E+02 0.666E-01 0.874E+00 -.528E+01 0.954E-05 -.117E-04 0.447E-04
0.421E+02 0.263E+02 0.477E+01 -.452E+02 -.300E+02 -.702E+01 0.310E+01 0.378E+01 0.230E+01 0.356E-04 -.178E-04 0.341E-04
0.416E+02 -.644E+02 -.947E+01 -.439E+02 0.691E+02 0.856E+01 0.225E+01 -.476E+01 0.900E+00 0.104E-04 0.134E-05 0.309E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.180E+00 -.491E+01 0.211E+01 -.286E-05 -.177E-04 0.213E-04
0.425E+01 -.354E+02 -.733E+02 -.400E+01 0.360E+02 0.786E+02 -.235E+00 -.571E+00 -.531E+01 -.196E-05 -.118E-04 0.624E-04
0.621E+02 -.146E+02 -.482E+00 -.669E+02 0.123E+02 -.607E+00 0.475E+01 0.232E+01 0.108E+01 -.977E-05 -.180E-04 0.219E-04
-.332E+02 -.889E+02 0.869E+02 0.350E+02 0.951E+02 -.919E+02 -.182E+01 -.626E+01 0.504E+01 0.419E-05 -.308E-04 -.439E-04
-.364E+02 -.904E+02 -.717E+02 0.366E+02 0.966E+02 0.776E+02 -.278E+00 -.610E+01 -.579E+01 -.124E-04 0.742E-05 0.548E-04
-.462E+02 0.150E+02 0.513E+02 0.469E+02 -.152E+02 -.542E+02 -.712E+00 0.157E+00 0.298E+01 0.340E-05 -.216E-04 0.159E-04
-.710E+02 0.257E+02 -.191E+02 0.734E+02 -.266E+02 0.208E+02 -.243E+01 0.833E+00 -.171E+01 -.356E-04 -.273E-04 0.114E-06
0.375E+02 0.434E+02 -.346E+00 -.401E+02 -.447E+02 0.132E+01 0.262E+01 0.130E+01 -.962E+00 0.384E-04 0.655E-05 0.548E-05
0.714E+01 0.955E+00 0.520E+02 -.769E+01 0.806E+00 -.544E+02 0.550E+00 -.178E+01 0.246E+01 0.292E-04 -.184E-04 0.215E-04
0.372E+02 -.275E+01 -.283E+02 -.396E+02 0.489E+01 0.285E+02 0.235E+01 -.207E+01 -.292E+00 0.730E-04 -.302E-04 0.163E-04
0.178E+02 0.569E+02 -.255E+02 -.190E+02 -.599E+02 0.260E+02 0.104E+01 0.293E+01 -.465E+00 0.574E-04 0.467E-04 -.228E-04
-.247E+02 -.616E+02 -.547E+02 0.262E+02 0.713E+02 0.570E+02 -.101E+01 -.796E+01 -.175E+01 -.123E-04 -.632E-04 -.379E-04
-.771E+02 0.618E+02 -.451E+02 0.859E+02 -.686E+02 0.474E+02 -.656E+01 0.528E+01 -.166E+01 -.505E-04 0.378E-04 -.583E-04
-.702E+02 0.124E+02 0.640E+02 0.750E+02 -.110E+02 -.685E+02 -.509E+01 -.141E+01 0.462E+01 -.696E-04 0.162E-04 0.898E-04
-.346E+02 0.821E+02 -.311E+02 0.362E+02 -.864E+02 0.344E+02 -.184E+01 0.502E+01 -.388E+01 -.305E-04 0.122E-03 -.354E-04
-----------------------------------------------------------------------------------------------
0.409E+02 -.591E+02 -.361E+02 0.000E+00 -.227E-12 0.149E-12 -.409E+02 0.591E+02 0.361E+02 0.944E-03 -.247E-02 0.410E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23936 10.56365 4.70828 0.035583 -0.007645 0.040820
7.78751 7.95159 3.98891 -0.000625 0.051981 -0.009879
3.88614 9.14244 3.22989 -0.010561 0.002055 -0.007145
19.59311 12.76385 7.47573 -0.034376 -0.042900 -0.007090
16.71023 11.59920 7.53739 -0.089312 -0.059121 0.063817
18.07562 15.49766 7.47025 0.021109 0.040665 -0.014385
7.85582 9.81654 4.08467 -0.165064 -0.041737 -0.190568
4.83891 10.73275 3.49817 -0.003745 -0.003270 -0.040049
10.60000 10.81335 5.23206 -0.190679 -0.049120 -0.037389
13.25705 9.50914 5.21424 -0.026431 0.035542 -0.008464
11.02748 8.46549 7.09462 -0.049747 -0.045388 -0.042304
18.40408 11.48725 6.77172 0.137986 -0.140624 0.166449
19.50820 14.49060 6.79847 0.171294 0.165409 0.151972
19.30001 8.42806 6.71191 0.085084 -0.039823 -0.007862
17.35483 6.39484 5.65090 -0.375337 0.344985 -0.025695
17.17068 7.30242 8.54973 1.159360 0.327170 1.132145
8.22016 10.45186 2.59863 0.114934 -0.075996 0.139547
9.05100 10.23089 5.13840 0.281396 0.110902 0.125433
5.56919 11.25327 2.08244 0.001775 -0.005391 0.027469
3.78222 11.95331 3.91621 0.006289 0.014652 -0.012186
18.28641 11.65244 5.13358 0.031605 0.081666 -0.145778
19.00617 9.98885 7.12552 -0.085322 0.155127 -0.010383
19.40307 14.26539 5.14562 -0.019682 0.077517 -0.169707
20.93603 15.32970 7.04156 -0.134695 -0.196625 -0.155588
11.63583 9.55285 5.85321 0.004693 -0.064909 0.036088
10.14454 9.21353 8.37562 0.237305 0.150682 0.177256
13.88223 11.11903 5.27798 -0.007133 -0.058862 0.008458
17.93829 7.38306 6.97882 -0.018810 0.023430 0.029029
18.29742 7.70242 9.89476 -3.636890 -0.624664 -2.180856
18.37303 5.15253 5.07426 0.867424 -1.089335 0.259534
5.88870 9.99617 5.58865 0.016035 0.014167 -0.018116
6.47614 11.58194 5.06661 -0.002494 -0.010085 -0.004652
7.46625 10.88513 2.15235 -0.103117 0.030905 -0.050876
7.62906 7.48891 4.97386 -0.003691 -0.003112 0.011187
8.73788 7.57171 3.58588 0.014011 -0.032064 -0.004538
6.98409 7.62022 3.31357 -0.001243 -0.015375 0.005087
3.09208 9.27184 2.47826 0.002201 0.002983 -0.000553
3.41525 8.79317 4.16219 -0.004766 -0.003393 0.006283
4.55095 8.33943 2.87740 0.003149 0.006190 0.000483
5.01004 11.71627 1.43950 -0.015373 0.016493 -0.021443
2.92801 11.70015 4.29591 -0.033093 -0.004526 0.012907
11.09406 11.21871 3.89022 0.005642 0.016778 -0.042884
10.55920 11.98561 6.15226 -0.012159 0.003890 0.016183
13.98942 8.47608 6.00832 0.031269 -0.026768 0.020951
13.31803 9.14063 3.76886 -0.022354 -0.018133 -0.016588
10.08403 7.48000 6.48633 0.031447 0.024672 0.016717
12.21300 7.77731 7.67919 -0.008377 0.019052 0.004549
9.20012 9.54571 8.20356 -0.084948 0.016855 -0.022325
10.62450 9.83622 9.03235 -0.126487 -0.164354 -0.169490
14.61422 11.39107 4.62607 0.040585 0.030574 -0.037700
14.02599 11.56379 6.18107 0.018139 0.048802 0.029388
19.45899 12.78748 8.57042 0.041133 0.025605 0.014020
20.61696 12.39671 7.28830 0.018547 -0.006436 0.009920
18.67929 12.48229 4.78574 -0.034707 -0.059578 0.039829
16.70795 11.42290 8.62564 0.047330 0.005594 -0.083970
16.07752 10.82999 7.06722 -0.055073 0.033991 0.048603
16.25385 12.58265 7.34881 -0.027179 0.005868 -0.006274
18.05007 16.50856 7.03094 0.002929 -0.045908 0.006864
18.13907 15.61064 8.56498 0.016522 -0.012509 -0.026732
17.11202 15.01550 7.24825 -0.005691 -0.007450 -0.012569
19.61830 15.01949 4.57040 -0.019015 -0.086334 0.072856
20.93913 16.02475 7.71168 -0.003551 0.137444 0.132955
19.64017 8.32505 5.25794 -0.007008 -0.012422 0.024221
20.47697 8.01965 7.53394 -0.025084 -0.020248 -0.021571
16.09218 5.76780 6.14863 0.052742 0.020248 0.010617
17.10127 7.26087 4.46025 0.006249 -0.017063 0.053951
16.06902 8.28701 8.68386 -0.109373 0.069169 -0.003363
16.68818 5.91409 8.75600 -0.062738 -0.084482 0.001479
18.43258 8.64799 10.09706 0.482858 1.790219 0.515280
19.04293 7.12042 10.07430 2.217862 -1.451358 0.592591
19.12569 5.36472 4.41195 -0.253992 -0.007337 0.168655
18.67260 4.36953 5.69485 -0.334566 0.733062 -0.564621
-----------------------------------------------------------------------------------
total drift: 0.020568 -0.057833 0.007410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2918478482 eV
energy without entropy= -383.3411525925 energy(sigma->0) = -383.30828276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.672 1.506 0.017 2.196
6 0.671 1.502 0.017 2.191
7 0.667 0.961 0.335 1.962
8 0.673 0.959 0.318 1.950
9 0.677 0.960 0.264 1.902
10 0.679 0.985 0.238 1.903
11 0.679 0.980 0.234 1.893
12 0.666 0.962 0.336 1.965
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.275 1.914
15 0.679 0.987 0.243 1.909
16 0.679 0.960 0.218 1.857
17 1.243 2.951 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.950 0.010 4.204
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.196 0.006 3.175
26 0.964 2.230 0.014 3.208
27 0.966 2.233 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.266 0.016 3.245
30 0.964 2.224 0.013 3.201
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
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 0.160
41 0.155 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.159 0.004 0.000 0.163
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
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 0.164
61 0.153 0.006 0.000 0.159
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.172 0.005 0.000 0.177
70 0.177 0.005 0.000 0.182
71 0.159 0.004 0.000 0.163
72 0.155 0.004 0.000 0.159
--------------------------------------------------
tot 33.12 55.78 3.02 91.93
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 707.237
User time (sec): 617.304
System time (sec): 89.933
Elapsed time (sec): 708.540
Maximum memory used (kb): 1309484.
Average memory used (kb): N/A
Minor page faults: 377478
Major page faults: 0
Voluntary context switches: 14112