iterations/neb0_image03_iter48_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 08:11:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.266- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 18 1.64 17 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.66 25 1.75
10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.614 0.575 0.452- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.64 28 1.73
15 0.579 0.319 0.376- 65 1.49 66 1.50 30 1.69 28 1.79
16 0.572 0.365 0.568- 67 1.48 68 1.48 28 1.72 29 1.85
17 0.274 0.522 0.173- 33 0.98 7 1.66
18 0.302 0.511 0.342- 7 1.64 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.609 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.64 12 1.66
23 0.647 0.713 0.343- 61 0.97 13 1.67
24 0.698 0.767 0.469- 62 0.96 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 1.03 11 1.72
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.598 0.370 0.467- 16 1.72 14 1.73 15 1.79
29 0.611 0.385 0.660- 70 0.94 69 0.97 16 1.85
30 0.612 0.258 0.338- 71 1.03 72 1.05 15 1.69
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.400- 10 1.50
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.03
50 0.487 0.569 0.308- 27 1.02
51 0.467 0.578 0.411- 27 1.02
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 0.576- 5 1.10
56 0.537 0.541 0.472- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.801 0.514- 24 0.96
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.502- 14 1.50
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.50
67 0.536 0.414 0.579- 16 1.48
68 0.556 0.296 0.584- 16 1.48
69 0.614 0.432 0.673- 29 0.97
70 0.635 0.356 0.672- 29 0.94
71 0.637 0.268 0.294- 30 1.03
72 0.622 0.218 0.379- 30 1.05
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.208057640 0.528180170 0.313968890
0.259559060 0.397515650 0.266110480
0.129553690 0.457138040 0.215335160
0.653179310 0.638247160 0.498260160
0.557289270 0.579940790 0.503356600
0.602511750 0.774956130 0.497941450
0.261903960 0.490714740 0.272392730
0.161429460 0.536585750 0.233199990
0.353463270 0.540809950 0.349085270
0.441749450 0.475409120 0.347145880
0.367592330 0.423274100 0.473150700
0.613581530 0.574616080 0.451606390
0.650361860 0.724761180 0.453179270
0.643171300 0.421344090 0.447140430
0.578519230 0.319183050 0.376241190
0.571832550 0.364814700 0.568147790
0.273930710 0.522133030 0.172985580
0.301702580 0.511467140 0.342382410
0.185698810 0.562668470 0.138881110
0.126222420 0.597570830 0.261397460
0.609223740 0.582771670 0.342347410
0.633748870 0.499531880 0.475097390
0.647035630 0.713118860 0.342853970
0.697785160 0.766654300 0.469459150
0.387926490 0.477596830 0.390426480
0.338108750 0.460511570 0.558432640
0.462334250 0.556047260 0.351093540
0.598015540 0.369617670 0.466619300
0.610505540 0.385279600 0.660237320
0.612091530 0.257907340 0.337996100
0.196343110 0.499833770 0.372525080
0.215980510 0.579126090 0.337654670
0.248934960 0.544287360 0.143388860
0.254288070 0.374260990 0.331699460
0.291262490 0.378480620 0.239256550
0.232812310 0.381072550 0.221042900
0.103107240 0.463693260 0.165235310
0.113834760 0.439748640 0.277535100
0.151693270 0.416907680 0.191894270
0.167018570 0.585827780 0.096134970
0.097681470 0.584887290 0.286524820
0.369893520 0.561043200 0.259626040
0.352016500 0.599287020 0.410316000
0.466360220 0.423761110 0.400453710
0.443902740 0.456680080 0.250992280
0.336226090 0.374004640 0.432427950
0.407178860 0.388795150 0.511899460
0.306687470 0.477227580 0.546883150
0.354124400 0.491902320 0.602203840
0.487173160 0.569291410 0.308271280
0.466936230 0.578191340 0.411299800
0.648626680 0.639387400 0.571221570
0.687304940 0.620102360 0.485759380
0.622551810 0.624063880 0.318906910
0.557022160 0.571459200 0.575746470
0.536595630 0.541192730 0.471792150
0.541873190 0.629026770 0.490127850
0.601616000 0.825467330 0.468615130
0.604584660 0.780620780 0.570936860
0.570330760 0.750862000 0.483208380
0.653944760 0.751052420 0.304450070
0.697906680 0.801254040 0.513940920
0.654609490 0.416353700 0.350660020
0.682613300 0.401058230 0.502461930
0.536338160 0.288581000 0.409882330
0.569953200 0.363133130 0.297324150
0.535552600 0.414218560 0.579238150
0.556330090 0.295588750 0.583865370
0.614264640 0.432289780 0.672994920
0.634519210 0.356289330 0.671622960
0.637344190 0.268273340 0.293919030
0.622254170 0.218350950 0.379395770
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)
0.20805764 0.52818017 0.31396889
0.25955906 0.39751565 0.26611048
0.12955369 0.45713804 0.21533516
0.65317931 0.63824716 0.49826016
0.55728927 0.57994079 0.50335660
0.60251175 0.77495613 0.49794145
0.26190396 0.49071474 0.27239273
0.16142946 0.53658575 0.23319999
0.35346327 0.54080995 0.34908527
0.44174945 0.47540912 0.34714588
0.36759233 0.42327410 0.47315070
0.61358153 0.57461608 0.45160639
0.65036186 0.72476118 0.45317927
0.64317130 0.42134409 0.44714043
0.57851923 0.31918305 0.37624119
0.57183255 0.36481470 0.56814779
0.27393071 0.52213303 0.17298558
0.30170258 0.51146714 0.34238241
0.18569881 0.56266847 0.13888111
0.12622242 0.59757083 0.26139746
0.60922374 0.58277167 0.34234741
0.63374887 0.49953188 0.47509739
0.64703563 0.71311886 0.34285397
0.69778516 0.76665430 0.46945915
0.38792649 0.47759683 0.39042648
0.33810875 0.46051157 0.55843264
0.46233425 0.55604726 0.35109354
0.59801554 0.36961767 0.46661930
0.61050554 0.38527960 0.66023732
0.61209153 0.25790734 0.33799610
0.19634311 0.49983377 0.37252508
0.21598051 0.57912609 0.33765467
0.24893496 0.54428736 0.14338886
0.25428807 0.37426099 0.33169946
0.29126249 0.37848062 0.23925655
0.23281231 0.38107255 0.22104290
0.10310724 0.46369326 0.16523531
0.11383476 0.43974864 0.27753510
0.15169327 0.41690768 0.19189427
0.16701857 0.58582778 0.09613497
0.09768147 0.58488729 0.28652482
0.36989352 0.56104320 0.25962604
0.35201650 0.59928702 0.41031600
0.46636022 0.42376111 0.40045371
0.44390274 0.45668008 0.25099228
0.33622609 0.37400464 0.43242795
0.40717886 0.38879515 0.51189946
0.30668747 0.47722758 0.54688315
0.35412440 0.49190232 0.60220384
0.48717316 0.56929141 0.30827128
0.46693623 0.57819134 0.41129980
0.64862668 0.63938740 0.57122157
0.68730494 0.62010236 0.48575938
0.62255181 0.62406388 0.31890691
0.55702216 0.57145920 0.57574647
0.53659563 0.54119273 0.47179215
0.54187319 0.62902677 0.49012785
0.60161600 0.82546733 0.46861513
0.60458466 0.78062078 0.57093686
0.57033076 0.75086200 0.48320838
0.65394476 0.75105242 0.30445007
0.69790668 0.80125404 0.51394092
0.65460949 0.41635370 0.35066002
0.68261330 0.40105823 0.50246193
0.53633816 0.28858100 0.40988233
0.56995320 0.36313313 0.29732415
0.53555260 0.41421856 0.57923815
0.55633009 0.29558875 0.58386537
0.61426464 0.43228978 0.67299492
0.63451921 0.35628933 0.67162296
0.63734419 0.26827334 0.29391903
0.62225417 0.21835095 0.37939577
position of ions in cartesian coordinates (Angst):
6.24172920 10.56360340 4.70953335
7.78677180 7.95031300 3.99165720
3.88661070 9.14276080 3.23002740
19.59537930 12.76494320 7.47390240
16.71867810 11.59881580 7.55034900
18.07535250 15.49912260 7.46912175
7.85711880 9.81429480 4.08589095
4.84288380 10.73171500 3.49799985
10.60389810 10.81619900 5.23627905
13.25248350 9.50818240 5.20718820
11.02776990 8.46548200 7.09726050
18.40744590 11.49232160 6.77409585
19.51085580 14.49522360 6.79768905
19.29513900 8.42688180 6.70710645
17.35557690 6.38366100 5.64361785
17.15497650 7.29629400 8.52221685
8.21792130 10.44266060 2.59478370
9.05107740 10.22934280 5.13573615
5.57096430 11.25336940 2.08321665
3.78667260 11.95141660 3.92096190
18.27671220 11.65543340 5.13521115
19.01246610 9.99063760 7.12646085
19.41106890 14.26237720 5.14280955
20.93355480 15.33308600 7.04188725
11.63779470 9.55193660 5.85639720
10.14326250 9.21023140 8.37648960
13.87002750 11.12094520 5.26640310
17.94046620 7.39235340 6.99928950
18.31516620 7.70559200 9.90355980
18.36274590 5.15814680 5.06994150
5.89029330 9.99667540 5.58787620
6.47941530 11.58252180 5.06482005
7.46804880 10.88574720 2.15083290
7.62864210 7.48521980 4.97549190
8.73787470 7.56961240 3.58884825
6.98436930 7.62145100 3.31564350
3.09321720 9.27386520 2.47852965
3.41504280 8.79497280 4.16302650
4.55079810 8.33815360 2.87841405
5.01055710 11.71655560 1.44202455
2.93044410 11.69774580 4.29787230
11.09680560 11.22086400 3.89439060
10.56049500 11.98574040 6.15474000
13.99080660 8.47522220 6.00680565
13.31708220 9.13360160 3.76488420
10.08678270 7.48009280 6.48641925
12.21536580 7.77590300 7.67849190
9.20062410 9.54455160 8.20324725
10.62373200 9.83804640 9.03305760
14.61519480 11.38582820 4.62406920
14.00808690 11.56382680 6.16949700
19.45880040 12.78774800 8.56832355
20.61914820 12.40204720 7.28639070
18.67655430 12.48127760 4.78360365
16.71066480 11.42918400 8.63619705
16.09786890 10.82385460 7.07688225
16.25619570 12.58053540 7.35191775
18.04848000 16.50934660 7.02922695
18.13753980 15.61241560 8.56405290
17.10992280 15.01724000 7.24812570
19.61834280 15.02104840 4.56675105
20.93720040 16.02508080 7.70911380
19.63828470 8.32707400 5.25990030
20.47839900 8.02116460 7.53692895
16.09014480 5.77162000 6.14823495
17.09859600 7.26266260 4.45986225
16.06657800 8.28437120 8.68857225
16.68990270 5.91177500 8.75798055
18.42793920 8.64579560 10.09492380
19.03557630 7.12578660 10.07434440
19.12032570 5.36546680 4.40878545
18.66762510 4.36701900 5.69093655
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2397
Maximum index for augmentation-charges 1421 (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) : 0.1450635E+04 (-0.4420131E+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 = 14177.80922251
-Hartree energ DENC = -19693.54627165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87463583
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00058605
eigenvalues EBANDS = -1103.35242443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.63452840 eV
energy without entropy = 1450.63511444 energy(sigma->0) = 1450.63472375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221983E+04 (-0.1145780E+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 = 14177.80922251
-Hartree energ DENC = -19693.54627165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87463583
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05476603
eigenvalues EBANDS = -2325.39056624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.65173867 eV
energy without entropy = 228.59697264 energy(sigma->0) = 228.63348333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903942E+03 (-0.5872206E+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 = 14177.80922251
-Hartree energ DENC = -19693.54627165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87463583
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03570016
eigenvalues EBANDS = -2915.76574449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.74250545 eV
energy without entropy = -361.77820561 energy(sigma->0) = -361.75440550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7152397E+02 (-0.7128825E+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 = 14177.80922251
-Hartree energ DENC = -19693.54627165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87463583
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04031411
eigenvalues EBANDS = -2987.29432965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26647666 eV
energy without entropy = -433.30679078 energy(sigma->0) = -433.27991470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1616323E+01 (-0.1613448E+01)
number of electron 184.0000008 magnetization
augmentation part 8.3048291 magnetization
Broyden mixing:
rms(total) = 0.42715E+01 rms(broyden)= 0.42690E+01
rms(prec ) = 0.44321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -19693.54627165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87463583
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04034880
eigenvalues EBANDS = -2988.91068704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88279937 eV
energy without entropy = -434.92314816 energy(sigma->0) = -434.89624896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4626881E+02 (-0.1486367E+02)
number of electron 184.0000014 magnetization
augmentation part 6.4033743 magnetization
Broyden mixing:
rms(total) = 0.20865E+01 rms(broyden)= 0.20858E+01
rms(prec ) = 0.21246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20122.95778552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.27373998
PAW double counting = 10117.03542427 -9971.55987091
entropy T*S EENTRO = 0.01477441
eigenvalues EBANDS = -2533.47120333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61399299 eV
energy without entropy = -388.62876740 energy(sigma->0) = -388.61891779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3490748E+01 (-0.1273051E+01)
number of electron 184.0000015 magnetization
augmentation part 6.1094754 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20265.13182377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.48882032
PAW double counting = 15011.07229516 -14866.32320882
entropy T*S EENTRO = 0.01485804
eigenvalues EBANDS = -2395.29511423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.12324519 eV
energy without entropy = -385.13810324 energy(sigma->0) = -385.12819787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459391E+01 (-0.1714369E+00)
number of electron 184.0000014 magnetization
augmentation part 6.2038338 magnetization
Broyden mixing:
rms(total) = 0.41961E+00 rms(broyden)= 0.41958E+00
rms(prec ) = 0.43838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.3282 1.0848 1.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20338.60511104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.48197206
PAW double counting = 17221.39386054 -17076.86164757
entropy T*S EENTRO = 0.02036862
eigenvalues EBANDS = -2324.14422514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66385442 eV
energy without entropy = -383.68422304 energy(sigma->0) = -383.67064396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5873401E+00 (-0.6061336E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1712572 magnetization
Broyden mixing:
rms(total) = 0.94417E-01 rms(broyden)= 0.94328E-01
rms(prec ) = 0.11586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
2.2720 1.0412 1.0412 1.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20425.97544397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86666804
PAW double counting = 18949.36275790 -18805.15173517
entropy T*S EENTRO = 0.03802321
eigenvalues EBANDS = -2240.26771245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07651432 eV
energy without entropy = -383.11453753 energy(sigma->0) = -383.08918873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2948928E-01 (-0.4402584E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1642216 magnetization
Broyden mixing:
rms(total) = 0.10419E+00 rms(broyden)= 0.10399E+00
rms(prec ) = 0.11942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.2558 1.4148 1.0462 1.0462 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20446.70934895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27262674
PAW double counting = 18936.21861363 -18791.94019932
entropy T*S EENTRO = 0.03485853
eigenvalues EBANDS = -2219.97450378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04702504 eV
energy without entropy = -383.08188357 energy(sigma->0) = -383.05864455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3423583E-01 (-0.5876099E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1633896 magnetization
Broyden mixing:
rms(total) = 0.83287E-01 rms(broyden)= 0.83226E-01
rms(prec ) = 0.97924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.2428 1.5111 1.0525 1.0525 0.5284 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20453.91454472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40569083
PAW double counting = 18939.53757996 -18795.23364260
entropy T*S EENTRO = 0.03912652
eigenvalues EBANDS = -2212.89792731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01278921 eV
energy without entropy = -383.05191573 energy(sigma->0) = -383.02583138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1065885E-01 (-0.1076533E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1599523 magnetization
Broyden mixing:
rms(total) = 0.52524E-01 rms(broyden)= 0.52288E-01
rms(prec ) = 0.68279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.1620 2.1620 1.1337 1.1337 0.8995 0.4542 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20460.73974808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53168407
PAW double counting = 18944.83389562 -18800.51105022
entropy T*S EENTRO = 0.03758218
eigenvalues EBANDS = -2206.20542204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00213035 eV
energy without entropy = -383.03971254 energy(sigma->0) = -383.01465775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2183973E-01 (-0.2007377E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1625020 magnetization
Broyden mixing:
rms(total) = 0.41506E-01 rms(broyden)= 0.41479E-01
rms(prec ) = 0.53686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.6141 2.6141 1.1061 1.1061 0.9907 0.7751 0.4681 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20481.03093046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85835839
PAW double counting = 18944.63496164 -18800.24916009
entropy T*S EENTRO = 0.03817714
eigenvalues EBANDS = -2186.28262535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98029062 eV
energy without entropy = -383.01846776 energy(sigma->0) = -382.99301634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7780233E-02 (-0.2170413E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1610540 magnetization
Broyden mixing:
rms(total) = 0.28111E-01 rms(broyden)= 0.27931E-01
rms(prec ) = 0.35685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.6870 2.6870 1.1225 1.1225 0.9201 0.8810 0.8810 0.4597 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20498.88246165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13994352
PAW double counting = 18935.07534923 -18790.65662824
entropy T*S EENTRO = 0.03706055
eigenvalues EBANDS = -2168.73670191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97251039 eV
energy without entropy = -383.00957094 energy(sigma->0) = -382.98486391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6470711E-02 (-0.1030426E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1579967 magnetization
Broyden mixing:
rms(total) = 0.16725E-01 rms(broyden)= 0.16671E-01
rms(prec ) = 0.23836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
3.2641 2.5285 1.1751 1.1751 1.0197 1.0197 0.8340 0.8340 0.4596 0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20506.29587629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20735988
PAW double counting = 18918.27541276 -18773.85292937
entropy T*S EENTRO = 0.03733721
eigenvalues EBANDS = -2161.40121341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97898110 eV
energy without entropy = -383.01631831 energy(sigma->0) = -382.99142684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7975556E-02 (-0.7865362E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1562576 magnetization
Broyden mixing:
rms(total) = 0.26311E-01 rms(broyden)= 0.26256E-01
rms(prec ) = 0.30917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
3.8221 2.4949 1.7122 1.2461 1.0321 1.0321 0.9637 0.7053 0.7053 0.4628
0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20516.02977308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30523517
PAW double counting = 18904.88175358 -18760.45140611
entropy T*S EENTRO = 0.03747576
eigenvalues EBANDS = -2151.78117008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98695666 eV
energy without entropy = -383.02443242 energy(sigma->0) = -382.99944858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8794781E-02 (-0.2584610E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1567150 magnetization
Broyden mixing:
rms(total) = 0.33849E-01 rms(broyden)= 0.33666E-01
rms(prec ) = 0.37906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
4.3864 2.5541 2.3174 1.0736 1.0736 1.0298 0.8980 0.8980 0.4612 0.4612
0.6516 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20523.50651303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35862796
PAW double counting = 18895.10082102 -18750.66793041
entropy T*S EENTRO = 0.03790444
eigenvalues EBANDS = -2144.36958953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99575144 eV
energy without entropy = -383.03365588 energy(sigma->0) = -383.00838625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8099879E-02 (-0.1220760E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1557619 magnetization
Broyden mixing:
rms(total) = 0.17630E-01 rms(broyden)= 0.17434E-01
rms(prec ) = 0.19735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
5.1062 2.5055 2.5055 1.0988 1.0988 1.1252 1.1252 1.0133 0.4607 0.4607
0.6992 0.6992 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20528.32291825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37691271
PAW double counting = 18890.56229122 -18746.13048910
entropy T*S EENTRO = 0.03721146
eigenvalues EBANDS = -2139.57778747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00385132 eV
energy without entropy = -383.04106277 energy(sigma->0) = -383.01625514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7663566E-02 (-0.1155738E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1568110 magnetization
Broyden mixing:
rms(total) = 0.13480E-01 rms(broyden)= 0.13476E-01
rms(prec ) = 0.15157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
5.9424 2.7498 2.4140 1.2848 1.1970 1.1970 1.0252 1.0252 0.4606 0.4606
0.7836 0.7836 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20531.00901268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37937973
PAW double counting = 18891.90841685 -18747.47423050
entropy T*S EENTRO = 0.03709621
eigenvalues EBANDS = -2136.90409260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01151488 eV
energy without entropy = -383.04861109 energy(sigma->0) = -383.02388029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5985791E-02 (-0.1930019E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1570063 magnetization
Broyden mixing:
rms(total) = 0.49002E-02 rms(broyden)= 0.47854E-02
rms(prec ) = 0.56344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
6.4957 2.9515 2.3547 1.4192 1.4192 1.3578 1.1020 1.1020 0.4605 0.4605
0.8555 0.8555 0.7285 0.6283 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20532.55742980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37626777
PAW double counting = 18894.41193890 -18749.97608223
entropy T*S EENTRO = 0.03700702
eigenvalues EBANDS = -2135.36013044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01750067 eV
energy without entropy = -383.05450769 energy(sigma->0) = -383.02983635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5157802E-02 (-0.3302634E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1566493 magnetization
Broyden mixing:
rms(total) = 0.49380E-02 rms(broyden)= 0.49304E-02
rms(prec ) = 0.55790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
6.9191 3.4840 2.3477 2.3477 1.0766 1.0766 1.2313 0.4605 0.4605 1.0614
0.9425 0.9425 0.9281 0.6640 0.6640 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20533.23375440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36984271
PAW double counting = 18898.14909944 -18753.71249136
entropy T*S EENTRO = 0.03701660
eigenvalues EBANDS = -2134.68329959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02265848 eV
energy without entropy = -383.05967508 energy(sigma->0) = -383.03499734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4224261E-02 (-0.2665400E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1565600 magnetization
Broyden mixing:
rms(total) = 0.37057E-02 rms(broyden)= 0.37049E-02
rms(prec ) = 0.41413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
7.5201 3.7668 2.4116 2.4116 1.2562 1.2562 1.1492 1.1185 1.1185 0.4605
0.4605 0.9354 0.9354 0.7991 0.6505 0.6505 0.6940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20533.66044274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36256908
PAW double counting = 18902.89228809 -18758.45550114
entropy T*S EENTRO = 0.03700080
eigenvalues EBANDS = -2134.25372494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02688274 eV
energy without entropy = -383.06388354 energy(sigma->0) = -383.03921634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1199649E-02 (-0.8592011E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1566732 magnetization
Broyden mixing:
rms(total) = 0.13557E-02 rms(broyden)= 0.13284E-02
rms(prec ) = 0.15206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
7.5549 4.1620 2.4700 2.4700 1.2998 1.2998 1.0982 1.0982 0.4605 0.4605
1.0943 1.0337 1.0337 0.7951 0.7951 0.6505 0.6505 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20533.82401257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35963805
PAW double counting = 18901.88324042 -18757.44618257
entropy T*S EENTRO = 0.03699924
eigenvalues EBANDS = -2134.08869306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02808239 eV
energy without entropy = -383.06508162 energy(sigma->0) = -383.04041546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8568794E-03 (-0.3352180E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1565976 magnetization
Broyden mixing:
rms(total) = 0.10545E-02 rms(broyden)= 0.10534E-02
rms(prec ) = 0.12052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
7.8211 4.5201 2.5212 2.5212 1.4986 1.4986 1.1725 1.1725 0.4605 0.4605
1.0377 1.0377 0.9773 0.9773 0.9195 0.6511 0.6511 0.6784 0.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20533.88069277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35906284
PAW double counting = 18901.85435597 -18757.41769048
entropy T*S EENTRO = 0.03700164
eigenvalues EBANDS = -2134.03190458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02893927 eV
energy without entropy = -383.06594091 energy(sigma->0) = -383.04127315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5258714E-03 (-0.2990547E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1564039 magnetization
Broyden mixing:
rms(total) = 0.88113E-03 rms(broyden)= 0.87727E-03
rms(prec ) = 0.97918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
8.0155 4.9132 2.6535 2.6535 2.0828 1.3936 1.1353 1.1353 0.4605 0.4605
1.0605 1.0605 0.8251 0.8251 0.8863 0.8863 0.9091 0.6559 0.6559 0.7069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20533.94514038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35911270
PAW double counting = 18901.41156978 -18756.97510740
entropy T*S EENTRO = 0.03700654
eigenvalues EBANDS = -2133.96783447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02946514 eV
energy without entropy = -383.06647168 energy(sigma->0) = -383.04180065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3104790E-03 (-0.7630707E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1564185 magnetization
Broyden mixing:
rms(total) = 0.62703E-03 rms(broyden)= 0.62694E-03
rms(prec ) = 0.68388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
8.3806 5.2937 2.8655 2.5313 2.2020 1.3267 1.3267 1.0667 1.0667 0.4605
0.4605 1.1367 1.1367 1.0959 0.9508 0.9508 0.8568 0.6530 0.6530 0.6880
0.6880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20533.97797361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35860056
PAW double counting = 18900.48878085 -18756.05234684
entropy T*S EENTRO = 0.03701027
eigenvalues EBANDS = -2133.93477496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02977562 eV
energy without entropy = -383.06678589 energy(sigma->0) = -383.04211237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1330885E-03 (-0.6031033E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1564876 magnetization
Broyden mixing:
rms(total) = 0.39366E-03 rms(broyden)= 0.39329E-03
rms(prec ) = 0.43533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
8.3878 5.3977 2.6851 2.6851 2.0330 2.0330 1.4636 1.0745 1.0745 1.0128
1.0128 1.0982 1.0982 1.0946 0.4605 0.4605 0.8323 0.8323 0.6543 0.6543
0.7261 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20534.00330565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35844578
PAW double counting = 18900.33873162 -18755.90224011
entropy T*S EENTRO = 0.03700964
eigenvalues EBANDS = -2133.90947810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02990870 eV
energy without entropy = -383.06691835 energy(sigma->0) = -383.04224525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9225510E-04 (-0.3838471E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1565035 magnetization
Broyden mixing:
rms(total) = 0.24108E-03 rms(broyden)= 0.24089E-03
rms(prec ) = 0.27041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.5582 5.6737 3.2165 2.5617 1.9471 1.9471 1.1027 1.1027 1.2599 1.2599
1.2968 1.2968 0.4605 0.4605 0.9742 0.9742 0.9523 0.9523 0.6539 0.6539
0.8453 0.7150 0.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20534.01846051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35854409
PAW double counting = 18900.43869865 -18756.00219353
entropy T*S EENTRO = 0.03700510
eigenvalues EBANDS = -2133.89452287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03000096 eV
energy without entropy = -383.06700606 energy(sigma->0) = -383.04233599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4468067E-04 (-0.1932922E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1565126 magnetization
Broyden mixing:
rms(total) = 0.17034E-03 rms(broyden)= 0.17012E-03
rms(prec ) = 0.18858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
8.5716 5.7499 3.2760 2.4875 2.1007 1.8823 1.8823 1.5127 1.1215 1.1215
0.4605 0.4605 1.1511 1.1511 1.0117 1.0117 1.1073 0.8520 0.8520 0.6537
0.6537 0.8431 0.7058 0.7058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20534.02335956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35846231
PAW double counting = 18900.36492740 -18755.92834520
entropy T*S EENTRO = 0.03700500
eigenvalues EBANDS = -2133.88966371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03004564 eV
energy without entropy = -383.06705064 energy(sigma->0) = -383.04238064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2512847E-04 (-0.1382596E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1565093 magnetization
Broyden mixing:
rms(total) = 0.13774E-03 rms(broyden)= 0.13765E-03
rms(prec ) = 0.15300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7642
8.6598 6.1475 3.7864 2.6011 2.4150 2.4150 1.1743 1.1743 1.3937 1.3937
1.1564 1.1564 0.4605 0.4605 1.2528 0.9921 0.9921 1.0332 1.0332 0.6539
0.6539 0.8382 0.8382 0.7120 0.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20534.02662621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35853619
PAW double counting = 18900.47139372 -18756.03477806
entropy T*S EENTRO = 0.03700546
eigenvalues EBANDS = -2133.88652998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03007077 eV
energy without entropy = -383.06707622 energy(sigma->0) = -383.04240592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2314165E-04 (-0.9393238E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1564998 magnetization
Broyden mixing:
rms(total) = 0.13412E-03 rms(broyden)= 0.13381E-03
rms(prec ) = 0.14371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7679
8.8116 6.4695 4.1929 2.6654 2.4291 1.9803 1.9803 1.3266 1.3266 1.1741
1.1741 0.4605 0.4605 1.2656 1.1419 1.1419 0.9698 0.9698 0.6539 0.6539
0.8644 0.8644 0.7927 0.7927 0.7014 0.7014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20534.03541932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35869805
PAW double counting = 18900.51826779 -18756.08169676
entropy T*S EENTRO = 0.03700507
eigenvalues EBANDS = -2133.87787684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03009391 eV
energy without entropy = -383.06709898 energy(sigma->0) = -383.04242893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5214128E-05 (-0.4146744E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1564998 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14177.80922251
-Hartree energ DENC = -20534.03899879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35872054
PAW double counting = 18900.49171233 -18756.05516402
entropy T*S EENTRO = 0.03700546
eigenvalues EBANDS = -2133.87430276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03009912 eV
energy without entropy = -383.06710459 energy(sigma->0) = -383.04243428
--------------------------------------------------------------------------------------------------------
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 -57.4965 2 -57.3308 3 -57.9117 4 -57.6720 5 -57.5923
6 -58.0733 7 -92.9619 8 -93.4437 9 -92.9936 10 -92.7000
11 -92.6963 12 -93.2079 13 -93.6157 14 -93.2227 15 -93.0304
16 -93.0521 17 -79.2652 18 -79.6221 19 -80.3674 20 -80.1759
21 -79.5945 22 -79.8200 23 -80.5464 24 -80.3106 25 -71.8743
26 -72.1299 27 -72.1243 28 -72.1691 29 -72.0934 30 -72.6402
31 -41.6316 32 -41.5301 33 -43.3494 34 -41.1363 35 -41.0896
36 -41.2024 37 -41.7154 38 -41.7438 39 -41.6700 40 -44.7055
41 -44.6226 42 -39.6858 43 -39.7254 44 -39.6041 45 -39.7012
46 -39.6145 47 -39.7354 48 -42.8596 49 -42.7535 50 -42.7984
51 -42.8863 52 -41.8075 53 -41.7269 54 -43.6051 55 -41.4302
56 -41.3632 57 -41.4714 58 -41.8471 59 -41.8815 60 -41.8219
61 -44.8110 62 -44.8484 63 -40.0553 64 -39.7973 65 -40.0295
66 -39.9383 67 -40.0518 68 -40.1346 69 -43.4191 70 -43.8303
71 -43.2282 72 -43.0277
E-fermi : -5.1023 XC(G=0): -1.0347 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0952 2.00000
2 -24.9469 2.00000
3 -24.5580 2.00000
4 -24.3874 2.00000
5 -24.1957 2.00000
6 -23.9585 2.00000
7 -23.6825 2.00000
8 -23.4302 2.00000
9 -20.7441 2.00000
10 -20.4774 2.00000
11 -20.4336 2.00000
12 -20.2249 2.00000
13 -19.8180 2.00000
14 -19.4454 2.00000
15 -17.3343 2.00000
16 -17.1599 2.00000
17 -16.8501 2.00000
18 -16.6266 2.00000
19 -16.4398 2.00000
20 -16.1969 2.00000
21 -13.7600 2.00000
22 -13.5206 2.00000
23 -13.4306 2.00000
24 -13.1582 2.00000
25 -12.9317 2.00000
26 -12.7202 2.00000
27 -12.6039 2.00000
28 -12.4411 2.00000
29 -12.4106 2.00000
30 -12.0469 2.00000
31 -11.9134 2.00000
32 -11.7683 2.00000
33 -11.5378 2.00000
34 -11.5291 2.00000
35 -11.2424 2.00000
36 -11.1805 2.00000
37 -10.5970 2.00000
38 -10.4534 2.00000
39 -10.2961 2.00000
40 -10.1121 2.00000
41 -10.0462 2.00000
42 -9.8839 2.00000
43 -9.8749 2.00000
44 -9.8590 2.00000
45 -9.7213 2.00000
46 -9.6575 2.00000
47 -9.5349 2.00000
48 -9.4768 2.00000
49 -9.3783 2.00000
50 -9.3560 2.00000
51 -9.2879 2.00000
52 -9.1723 2.00000
53 -9.0923 2.00000
54 -9.0606 2.00000
55 -9.0070 2.00000
56 -8.8714 2.00000
57 -8.8426 2.00000
58 -8.6618 2.00000
59 -8.6331 2.00000
60 -8.5694 2.00000
61 -8.5493 2.00000
62 -8.3961 2.00000
63 -8.2646 2.00000
64 -8.1725 2.00000
65 -8.1123 2.00000
66 -8.0041 2.00000
67 -7.9954 2.00000
68 -7.8954 2.00000
69 -7.8319 2.00000
70 -7.7328 2.00000
71 -7.7302 2.00000
72 -7.4956 2.00000
73 -7.3990 2.00000
74 -7.3346 2.00000
75 -7.2797 2.00000
76 -7.1944 2.00000
77 -7.0147 2.00000
78 -6.9374 2.00000
79 -6.9323 2.00000
80 -6.8417 2.00000
81 -6.7635 2.00000
82 -6.7591 2.00000
83 -6.6674 2.00000
84 -6.4740 2.00000
85 -6.2569 2.00000
86 -6.1069 2.00000
87 -5.8511 2.00000
88 -5.8104 2.00001
89 -5.6464 2.00082
90 -5.3233 2.06574
91 -5.2630 1.98193
92 -5.2520 1.95151
93 -0.8576 -0.00000
94 -0.7154 -0.00000
95 -0.4767 -0.00000
96 -0.3431 -0.00000
97 -0.2004 -0.00000
98 -0.1415 -0.00000
99 -0.0314 -0.00000
100 0.0082 -0.00000
101 0.1718 -0.00000
102 0.2133 -0.00000
103 0.2695 0.00000
104 0.3519 0.00000
105 0.3688 0.00000
106 0.3846 0.00000
107 0.4444 0.00000
108 0.5027 0.00000
109 0.5435 0.00000
110 0.5771 0.00000
111 0.6406 0.00000
112 0.6550 0.00000
113 0.6681 0.00000
114 0.7132 0.00000
115 0.7489 0.00000
116 0.7647 0.00000
117 0.7991 0.00000
118 0.8099 0.00000
119 0.8291 0.00000
120 0.8501 0.00000
121 0.8869 0.00000
122 0.9173 0.00000
123 0.9358 0.00000
124 1.0121 0.00000
125 1.0453 0.00000
126 1.0611 0.00000
127 1.0826 0.00000
128 1.1053 0.00000
129 1.1476 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.529 17.990 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.002 -0.003 0.001 -4.305 0.005 -0.002 8.425
-0.004 -0.006 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.635 0.003
0.004 0.005 0.005 -0.002 8.425 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.261 -3.078 0.103 0.200 -0.044 0.015 0.031 -0.007
-3.078 1.332 -0.078 -0.158 0.041 -0.008 -0.017 0.004
0.103 -0.078 1.591 -0.001 -0.006 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.044 0.041 -0.006 0.002 1.602 0.005 -0.002 0.124
0.015 -0.008 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 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4998.17852 3851.21987 5328.39820 613.30552 -447.70223 1327.32674
Hartree 6991.80527 5962.00682 7580.21969 532.01200 -380.57165 1306.10323
E(xc) -724.00574 -724.25216 -724.08543 0.26940 -0.27883 -0.02685
Local -13980.65802-11797.79617-14878.68134 -1142.48695 808.06363 -2638.58059
n-local -66.58599 -63.22107 -65.21068 -0.89635 -0.56474 -4.18313
augment 10.99164 10.08161 10.12151 -0.17910 1.44908 0.13057
Kinetic 2748.38694 2741.37853 2723.80931 -4.37967 20.08611 7.54730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1246204 -7.8198203 -12.6659874 -2.3551655 0.4813752 -1.6827428
in kB -1.6243622 -1.3920821 -2.2547953 -0.4192659 0.0856943 -0.2995614
external PRESSURE = -1.7570799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.557E+02 0.183E+03 0.254E+02 -.554E+02 -.180E+03 -.250E+02 -.279E+00 -.303E+01 -.355E+00 0.149E-03 -.193E-04 0.423E-04
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0.857E+02 -.195E+02 -.255E+02 -.926E+02 0.218E+02 0.243E+02 0.677E+01 -.230E+01 0.119E+01 0.197E-04 0.280E-04 -.311E-04
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0.147E+02 -.529E+01 -.816E+02 -.147E+02 0.442E+01 0.870E+02 0.983E-01 0.849E+00 -.533E+01 -.105E-03 0.828E-04 -.364E-04
0.421E+02 0.267E+02 0.498E+01 -.453E+02 -.305E+02 -.726E+01 0.306E+01 0.383E+01 0.233E+01 -.187E-03 0.541E-04 -.122E-03
0.419E+02 -.640E+02 -.914E+01 -.441E+02 0.686E+02 0.821E+01 0.225E+01 -.470E+01 0.940E+00 -.107E-03 -.581E-05 -.530E-04
0.114E+02 -.817E+02 0.141E+02 -.115E+02 0.865E+02 -.162E+02 0.188E+00 -.492E+01 0.212E+01 -.266E-04 -.667E-04 0.245E-04
0.434E+01 -.354E+02 -.733E+02 -.409E+01 0.360E+02 0.785E+02 -.226E+00 -.571E+00 -.531E+01 -.315E-04 -.155E-04 0.713E-06
0.621E+02 -.146E+02 -.482E+00 -.668E+02 0.123E+02 -.595E+00 0.474E+01 0.231E+01 0.106E+01 -.220E-04 -.176E-04 0.544E-05
-.324E+02 -.889E+02 0.867E+02 0.341E+02 0.949E+02 -.916E+02 -.174E+01 -.622E+01 0.500E+01 -.254E-04 -.441E-04 -.217E-04
-.364E+02 -.908E+02 -.720E+02 0.367E+02 0.973E+02 0.782E+02 -.284E+00 -.620E+01 -.588E+01 -.229E-04 -.323E-04 0.322E-05
-.462E+02 0.150E+02 0.513E+02 0.469E+02 -.152E+02 -.544E+02 -.745E+00 0.138E+00 0.301E+01 0.179E-04 0.169E-04 -.826E-04
-.709E+02 0.257E+02 -.191E+02 0.732E+02 -.265E+02 0.206E+02 -.239E+01 0.799E+00 -.170E+01 0.118E-03 0.406E-05 -.122E-03
0.376E+02 0.431E+02 -.411E+00 -.402E+02 -.444E+02 0.141E+01 0.265E+01 0.127E+01 -.980E+00 -.875E-04 -.298E-05 -.579E-04
0.715E+01 0.726E+00 0.517E+02 -.768E+01 0.103E+01 -.541E+02 0.564E+00 -.180E+01 0.244E+01 -.636E-04 0.370E-04 -.468E-04
0.370E+02 -.287E+01 -.288E+02 -.395E+02 0.507E+01 0.292E+02 0.234E+01 -.211E+01 -.382E+00 -.258E-03 0.103E-03 -.128E-03
0.176E+02 0.570E+02 -.260E+02 -.187E+02 -.601E+02 0.265E+02 0.101E+01 0.295E+01 -.559E+00 -.152E-03 -.141E-03 -.117E-03
-.231E+02 -.626E+02 -.542E+02 0.246E+02 0.732E+02 0.566E+02 -.828E+00 -.827E+01 -.171E+01 0.556E-04 0.558E-03 0.924E-04
-.776E+02 0.637E+02 -.451E+02 0.879E+02 -.718E+02 0.477E+02 -.696E+01 0.581E+01 -.172E+01 0.427E-03 -.320E-03 0.667E-04
-.703E+02 0.127E+02 0.638E+02 0.751E+02 -.113E+02 -.682E+02 -.511E+01 -.136E+01 0.458E+01 -.352E-04 0.597E-05 0.110E-04
-.347E+02 0.818E+02 -.305E+02 0.361E+02 -.858E+02 0.335E+02 -.183E+01 0.492E+01 -.376E+01 -.260E-04 0.316E-04 -.538E-04
-----------------------------------------------------------------------------------------------
0.420E+02 -.598E+02 -.378E+02 0.213E-13 0.227E-12 -.924E-13 -.419E+02 0.597E+02 0.378E+02 -.881E-03 0.304E-02 -.680E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24173 10.56360 4.70953 0.043379 0.003011 -0.022977
7.78677 7.95031 3.99166 0.044082 0.028671 -0.001393
3.88661 9.14276 3.23003 0.013339 -0.008947 0.007569
19.59538 12.76494 7.47390 -0.024594 0.064452 0.001176
16.71868 11.59882 7.55035 -0.101740 0.061897 -0.075431
18.07535 15.49912 7.46912 -0.016207 0.023969 -0.028553
7.85712 9.81429 4.08589 -0.177863 -0.032512 -0.239172
4.84288 10.73172 3.49800 -0.028499 -0.013831 0.009035
10.60390 10.81620 5.23628 -0.263887 -0.202085 -0.086057
13.25248 9.50818 5.20719 0.030651 -0.007003 0.093699
11.02777 8.46548 7.09726 -0.009578 -0.034221 -0.076178
18.40745 11.49232 6.77410 0.125195 -0.241230 0.166861
19.51086 14.49522 6.79769 0.066237 0.028147 0.087809
19.29514 8.42688 6.70711 0.394545 0.219116 0.341396
17.35558 6.38366 5.64362 -0.630279 1.095001 0.419953
17.15498 7.29629 8.52222 1.496427 0.537367 2.341723
8.21792 10.44266 2.59478 0.102975 -0.069661 0.146575
9.05108 10.22934 5.13574 0.428922 0.185117 0.185242
5.57096 11.25337 2.08322 0.014227 0.001154 0.010165
3.78667 11.95142 3.92096 -0.039213 0.011838 -0.003900
18.27671 11.65543 5.13521 0.052962 0.099815 -0.114177
19.01247 9.99064 7.12646 -0.116015 0.134679 -0.095736
19.41107 14.26238 5.14281 -0.006553 0.188385 -0.170718
20.93355 15.33309 7.04189 -0.055126 -0.290410 -0.282330
11.63779 9.55194 5.85640 -0.047811 -0.020502 0.017669
10.14326 9.21023 8.37649 0.312108 0.234120 0.301628
13.87003 11.12095 5.26640 0.040338 -0.061287 -0.109017
17.94047 7.39235 6.99929 -0.105460 -0.453881 -1.111114
18.31517 7.70559 9.90356 -5.290495 -0.454670 -3.025386
18.36275 5.15815 5.06994 1.382157 -1.665812 0.256489
5.89029 9.99668 5.58788 0.003998 -0.001871 0.026254
6.47942 11.58252 5.06482 -0.005210 -0.010053 0.005273
7.46805 10.88575 2.15083 -0.090404 0.013006 -0.033660
7.62864 7.48522 4.97549 -0.008654 0.004303 0.013438
8.73787 7.56961 3.58885 -0.008017 -0.020767 -0.000715
6.98437 7.62145 3.31564 -0.025762 -0.032749 -0.015549
3.09322 9.27387 2.47853 -0.005273 0.000793 -0.009217
3.41504 8.79497 4.16303 0.000756 0.001258 -0.004987
4.55080 8.33815 2.87841 -0.010453 0.015943 0.002704
5.01056 11.71656 1.44202 -0.023173 0.025608 -0.035650
2.93044 11.69775 4.29787 0.007890 0.002652 -0.005778
11.09681 11.22086 3.89439 -0.000182 0.025197 -0.046358
10.56049 11.98574 6.15474 -0.024242 0.041028 0.050910
13.99081 8.47522 6.00681 -0.002613 0.015272 -0.030609
13.31708 9.13360 3.76488 -0.023494 -0.024867 -0.042607
10.08678 7.48009 6.48642 0.019850 0.009532 0.018856
12.21537 7.77590 7.67849 -0.019492 0.021637 0.009328
9.20062 9.54455 8.20325 -0.116075 0.021695 -0.036606
10.62373 9.83805 9.03306 -0.182070 -0.248149 -0.253027
14.61519 11.38583 4.62407 -0.002805 0.016077 0.000546
14.00809 11.56383 6.16950 0.034805 0.076238 0.100843
19.45880 12.78775 8.56832 0.049967 0.024179 0.014764
20.61915 12.40205 7.28639 0.059596 -0.025617 0.010099
18.67655 12.48128 4.78360 -0.052358 -0.082939 0.054355
16.71066 11.42918 8.63620 0.067004 -0.018464 0.005400
16.09787 10.82385 7.07688 -0.123868 0.013745 0.045720
16.25620 12.58054 7.35192 -0.005619 -0.075733 0.009028
18.04848 16.50935 7.02923 0.002599 -0.030252 0.007147
18.13754 15.61242 8.56405 0.025123 -0.011091 -0.031816
17.10992 15.01724 7.24813 0.036765 0.000397 -0.011709
19.61834 15.02105 4.56675 -0.040924 -0.170960 0.131259
20.93720 16.02508 7.70911 0.006885 0.296082 0.283134
19.63828 8.32707 5.25990 -0.035699 -0.055455 -0.077605
20.47840 8.02116 7.53693 -0.120764 -0.014053 -0.132265
16.09014 5.77162 6.14823 0.062611 -0.009113 0.019896
17.09860 7.26266 4.45986 0.034231 -0.041409 0.112654
16.06658 8.28437 8.68857 -0.185928 0.092556 -0.042467
16.68990 5.91178 8.75798 -0.114889 -0.158535 -0.043220
18.42794 8.64580 10.09492 0.599089 2.320183 0.648124
19.03558 7.12579 10.07434 3.337811 -2.285491 0.860194
19.12033 5.36547 4.40879 -0.318365 -0.000227 0.188620
18.66763 4.36702 5.69094 -0.436868 0.919726 -0.709550
-----------------------------------------------------------------------------------
total drift: 0.030012 -0.062240 0.009337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0300991240 eV
energy without entropy= -383.0671045878 energy(sigma->0) = -383.04243428
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.672 1.503 0.017 2.192
4 0.672 1.497 0.013 2.182
5 0.672 1.507 0.017 2.197
6 0.671 1.502 0.017 2.190
7 0.667 0.962 0.336 1.965
8 0.673 0.960 0.318 1.951
9 0.677 0.958 0.262 1.897
10 0.679 0.985 0.239 1.903
11 0.679 0.980 0.235 1.894
12 0.667 0.962 0.335 1.963
13 0.672 0.958 0.317 1.947
14 0.673 0.966 0.276 1.916
15 0.680 0.986 0.240 1.905
16 0.680 0.961 0.218 1.859
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.954 0.010 4.206
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.202
22 1.235 2.973 0.005 4.213
23 1.242 2.950 0.010 4.202
24 1.245 2.948 0.011 4.203
25 0.973 2.197 0.006 3.176
26 0.964 2.230 0.014 3.208
27 0.966 2.233 0.014 3.214
28 0.975 2.202 0.006 3.183
29 0.964 2.272 0.016 3.252
30 0.966 2.225 0.013 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
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 0.166
49 0.159 0.004 0.000 0.163
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.164
63 0.152 0.001 0.000 0.153
64 0.151 0.001 0.000 0.152
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.153 0.001 0.000 0.153
69 0.175 0.005 0.000 0.181
70 0.184 0.006 0.000 0.190
71 0.158 0.004 0.000 0.162
72 0.153 0.003 0.000 0.156
--------------------------------------------------
tot 33.14 55.79 3.02 91.95
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 689.859
User time (sec): 620.767
System time (sec): 69.091
Elapsed time (sec): 692.795
Maximum memory used (kb): 1304572.
Average memory used (kb): N/A
Minor page faults: 394190
Major page faults: 0
Voluntary context switches: 12608