iterations/neb0_image01_iter54_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 09:23:11
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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.263- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.76 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202646150 0.529267210 0.305267340
0.254333140 0.398677530 0.257015940
0.124155230 0.458054730 0.206976130
0.657712620 0.637136520 0.507030630
0.561012630 0.578810690 0.508749220
0.607666960 0.774080590 0.506513120
0.256449740 0.491826210 0.263497240
0.155882660 0.537525530 0.224509530
0.348026420 0.541280420 0.339839800
0.437249770 0.476815910 0.340948740
0.362400050 0.424319520 0.464202660
0.618264560 0.572983050 0.459669060
0.655360090 0.723686600 0.461841160
0.648666490 0.420476640 0.456094840
0.583552300 0.319200490 0.385111140
0.578447920 0.364268210 0.580106670
0.268805390 0.524214960 0.165209460
0.296743990 0.511907770 0.333853730
0.180179910 0.563164030 0.129927990
0.120714700 0.598543050 0.252701930
0.616045240 0.580985660 0.349950600
0.638424810 0.498419600 0.484182180
0.652153510 0.712270200 0.351326740
0.702678400 0.765806630 0.477459960
0.382872250 0.478792830 0.381898510
0.332959190 0.461692810 0.549633500
0.459476430 0.556299820 0.347327980
0.603204800 0.368341550 0.473770380
0.613507660 0.383366460 0.667392360
0.618337300 0.256416640 0.347603970
0.190921550 0.500863610 0.363776390
0.210565170 0.580160830 0.329083030
0.243541930 0.545395300 0.134816880
0.249130670 0.375514510 0.322735100
0.286042630 0.379455590 0.230327060
0.227541690 0.381774560 0.212254910
0.097705260 0.464551430 0.156882480
0.108514220 0.440585210 0.269177940
0.146366050 0.417980040 0.183406860
0.161642060 0.586791060 0.087286660
0.092197020 0.585888620 0.277980620
0.364532680 0.561672140 0.250285430
0.346616760 0.600092910 0.400863080
0.461018000 0.423947260 0.392996110
0.439161930 0.459565110 0.244232170
0.330995830 0.375164040 0.423596870
0.401887620 0.389869710 0.503385270
0.301349150 0.478043990 0.538247090
0.348738320 0.492614150 0.593390970
0.482164320 0.571435560 0.301061030
0.465379820 0.578797520 0.406876950
0.653809640 0.638628670 0.580188310
0.691805760 0.618699380 0.494179400
0.628262410 0.623234550 0.327701260
0.560799390 0.569271700 0.580967450
0.538970670 0.541718740 0.477107380
0.546386290 0.628609690 0.497406570
0.606851810 0.824526160 0.477374190
0.609925780 0.779508130 0.579469190
0.575506020 0.749990530 0.491905180
0.659495610 0.750011660 0.313387720
0.703123100 0.800196910 0.522944420
0.660124860 0.415334040 0.359293400
0.687828860 0.399702160 0.510930850
0.541678420 0.287453250 0.418038000
0.575396560 0.361942420 0.305534930
0.540933420 0.413101660 0.586601620
0.561696060 0.294558020 0.591549440
0.620044380 0.432142420 0.681473360
0.640664840 0.354590020 0.680482000
0.642746010 0.267223300 0.302871930
0.627684940 0.218064710 0.388126200
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)
0.20264615 0.52926721 0.30526734
0.25433314 0.39867753 0.25701594
0.12415523 0.45805473 0.20697613
0.65771262 0.63713652 0.50703063
0.56101263 0.57881069 0.50874922
0.60766696 0.77408059 0.50651312
0.25644974 0.49182621 0.26349724
0.15588266 0.53752553 0.22450953
0.34802642 0.54128042 0.33983980
0.43724977 0.47681591 0.34094874
0.36240005 0.42431952 0.46420266
0.61826456 0.57298305 0.45966906
0.65536009 0.72368660 0.46184116
0.64866649 0.42047664 0.45609484
0.58355230 0.31920049 0.38511114
0.57844792 0.36426821 0.58010667
0.26880539 0.52421496 0.16520946
0.29674399 0.51190777 0.33385373
0.18017991 0.56316403 0.12992799
0.12071470 0.59854305 0.25270193
0.61604524 0.58098566 0.34995060
0.63842481 0.49841960 0.48418218
0.65215351 0.71227020 0.35132674
0.70267840 0.76580663 0.47745996
0.38287225 0.47879283 0.38189851
0.33295919 0.46169281 0.54963350
0.45947643 0.55629982 0.34732798
0.60320480 0.36834155 0.47377038
0.61350766 0.38336646 0.66739236
0.61833730 0.25641664 0.34760397
0.19092155 0.50086361 0.36377639
0.21056517 0.58016083 0.32908303
0.24354193 0.54539530 0.13481688
0.24913067 0.37551451 0.32273510
0.28604263 0.37945559 0.23032706
0.22754169 0.38177456 0.21225491
0.09770526 0.46455143 0.15688248
0.10851422 0.44058521 0.26917794
0.14636605 0.41798004 0.18340686
0.16164206 0.58679106 0.08728666
0.09219702 0.58588862 0.27798062
0.36453268 0.56167214 0.25028543
0.34661676 0.60009291 0.40086308
0.46101800 0.42394726 0.39299611
0.43916193 0.45956511 0.24423217
0.33099583 0.37516404 0.42359687
0.40188762 0.38986971 0.50338527
0.30134915 0.47804399 0.53824709
0.34873832 0.49261415 0.59339097
0.48216432 0.57143556 0.30106103
0.46537982 0.57879752 0.40687695
0.65380964 0.63862867 0.58018831
0.69180576 0.61869938 0.49417940
0.62826241 0.62323455 0.32770126
0.56079939 0.56927170 0.58096745
0.53897067 0.54171874 0.47710738
0.54638629 0.62860969 0.49740657
0.60685181 0.82452616 0.47737419
0.60992578 0.77950813 0.57946919
0.57550602 0.74999053 0.49190518
0.65949561 0.75001166 0.31338772
0.70312310 0.80019691 0.52294442
0.66012486 0.41533404 0.35929340
0.68782886 0.39970216 0.51093085
0.54167842 0.28745325 0.41803800
0.57539656 0.36194242 0.30553493
0.54093342 0.41310166 0.58660162
0.56169606 0.29455802 0.59154944
0.62004438 0.43214242 0.68147336
0.64066484 0.35459002 0.68048200
0.64274601 0.26722330 0.30287193
0.62768494 0.21806471 0.38812620
position of ions in cartesian coordinates (Angst):
6.07938450 10.58534420 4.57901010
7.62999420 7.97355060 3.85523910
3.72465690 9.16109460 3.10464195
19.73137860 12.74273040 7.60545945
16.83037890 11.57621380 7.63123830
18.23000880 15.48161180 7.59769680
7.69349220 9.83652420 3.95245860
4.67647980 10.75051060 3.36764295
10.44079260 10.82560840 5.09759700
13.11749310 9.53631820 5.11423110
10.87200150 8.48639040 6.96303990
18.54793680 11.45966100 6.89503590
19.66080270 14.47373200 6.92761740
19.45999470 8.40953280 6.84142260
17.50656900 6.38400980 5.77666710
17.35343760 7.28536420 8.70160005
8.06416170 10.48429920 2.47814190
8.90231970 10.23815540 5.00780595
5.40539730 11.26328060 1.94891985
3.62144100 11.97086100 3.79052895
18.48135720 11.61971320 5.24925900
19.15274430 9.96839200 7.26273270
19.56460530 14.24540400 5.26990110
21.08035200 15.31613260 7.16189940
11.48616750 9.57585660 5.72847765
9.98877570 9.23385620 8.24450250
13.78429290 11.12599640 5.20991970
18.09614400 7.36683100 7.10655570
18.40522980 7.66732920 10.01088540
18.55011900 5.12833280 5.21405955
5.72764650 10.01727220 5.45664585
6.31695510 11.60321660 4.93624545
7.30625790 10.90790600 2.02225320
7.47392010 7.51029020 4.84102650
8.58127890 7.58911180 3.45490590
6.82625070 7.63549120 3.18382365
2.93115780 9.29102860 2.35323720
3.25542660 8.81170420 4.03766910
4.39098150 8.35960080 2.75110290
4.84926180 11.73582120 1.30929990
2.76591060 11.71777240 4.16970930
10.93598040 11.23344280 3.75428145
10.39850280 12.00185820 6.01294620
13.83054000 8.47894520 5.89494165
13.17485790 9.19130220 3.66348255
9.92987490 7.50328080 6.35395305
12.05662860 7.79739420 7.55077905
9.04047450 9.56087980 8.07370635
10.46214960 9.85228300 8.90086455
14.46492960 11.42871120 4.51591545
13.96139460 11.57595040 6.10315425
19.61428920 12.77257340 8.70282465
20.75417280 12.37398760 7.41269100
18.84787230 12.46469100 4.91551890
16.82398170 11.38543400 8.71451175
16.16912010 10.83437480 7.15661070
16.39158870 12.57219380 7.46109855
18.20555430 16.49052320 7.16061285
18.29777340 15.59016260 8.69203785
17.26518060 14.99981060 7.37857770
19.78486830 15.00023320 4.70081580
21.09369300 16.00393820 7.84416630
19.80374580 8.30668080 5.38940100
20.63486580 7.99404320 7.66396275
16.25035260 5.74906500 6.27057000
17.26189680 7.23884840 4.58302395
16.22800260 8.26203320 8.79902430
16.85088180 5.89116040 8.87324160
18.60133140 8.64284840 10.22210040
19.21994520 7.09180040 10.20723000
19.28238030 5.34446600 4.54307895
18.83054820 4.36129420 5.82189300
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2380
Maximum index for augmentation-charges 1419 (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) : 0.1447398E+04 (-0.4419220E+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 = 13791.70048315
-Hartree energ DENC = -19310.34154947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71402730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02128956
eigenvalues EBANDS = -1103.54631811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.39788461 eV
energy without entropy = 1447.37659504 energy(sigma->0) = 1447.39078808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219591E+04 (-0.1142514E+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 = 13791.70048315
-Hartree energ DENC = -19310.34154947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71402730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01736766
eigenvalues EBANDS = -2323.13292384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.80735697 eV
energy without entropy = 227.78998931 energy(sigma->0) = 227.80156775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906966E+03 (-0.5873020E+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 = 13791.70048315
-Hartree energ DENC = -19310.34154947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71402730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02811694
eigenvalues EBANDS = -2913.84025467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.88922457 eV
energy without entropy = -362.91734152 energy(sigma->0) = -362.89859689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7062479E+02 (-0.7035640E+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 = 13791.70048315
-Hartree energ DENC = -19310.34154947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71402730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03903860
eigenvalues EBANDS = -2984.47596656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51401480 eV
energy without entropy = -433.55305340 energy(sigma->0) = -433.52702767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584491E+01 (-0.1582132E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2870251 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -19310.34154947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71402730
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923366
eigenvalues EBANDS = -2986.06065265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09850583 eV
energy without entropy = -435.13773950 energy(sigma->0) = -435.11158372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600011E+02 (-0.1480599E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3935375 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -19739.20746997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03542947
PAW double counting = 10122.26407317 -9976.77223282
entropy T*S EENTRO = 0.04722139
eigenvalues EBANDS = -2531.40760094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09839096 eV
energy without entropy = -389.14561234 energy(sigma->0) = -389.11413142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474335E+01 (-0.1336618E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0999798 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -19881.97120953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26283467
PAW double counting = 15017.50355457 -14872.73392860
entropy T*S EENTRO = 0.03028311
eigenvalues EBANDS = -2392.65777850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62405554 eV
energy without entropy = -385.65433864 energy(sigma->0) = -385.63414991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1469119E+01 (-0.2201966E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1967611 magnetization
Broyden mixing:
rms(total) = 0.43212E+00 rms(broyden)= 0.43205E+00
rms(prec ) = 0.45161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2740 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -19954.96275917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24521330
PAW double counting = 17229.63711726 -17085.07597443
entropy T*S EENTRO = 0.03665061
eigenvalues EBANDS = -2321.97737313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15493681 eV
energy without entropy = -384.19158741 energy(sigma->0) = -384.16715368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5468363E+00 (-0.1601987E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1693435 magnetization
Broyden mixing:
rms(total) = 0.12713E+00 rms(broyden)= 0.12698E+00
rms(prec ) = 0.14561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.2980 1.0763 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20037.68819705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44881897
PAW double counting = 18912.05737147 -18767.80382164
entropy T*S EENTRO = 0.01909088
eigenvalues EBANDS = -2242.58355191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60810053 eV
energy without entropy = -383.62719141 energy(sigma->0) = -383.61446416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7738388E-01 (-0.1644000E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1597896 magnetization
Broyden mixing:
rms(total) = 0.91374E-01 rms(broyden)= 0.91316E-01
rms(prec ) = 0.10784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.2880 1.1721 0.9803 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20054.83876468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90529696
PAW double counting = 18980.70777243 -18836.42609194
entropy T*S EENTRO = 0.03672284
eigenvalues EBANDS = -2225.85784100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53071666 eV
energy without entropy = -383.56743949 energy(sigma->0) = -383.54295760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3254155E-01 (-0.8163297E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1578759 magnetization
Broyden mixing:
rms(total) = 0.63115E-01 rms(broyden)= 0.63018E-01
rms(prec ) = 0.79018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.1474 1.6988 1.0566 1.0566 0.7726 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20067.69443568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14800185
PAW double counting = 18988.27563027 -18843.94871971
entropy T*S EENTRO = 0.04498659
eigenvalues EBANDS = -2213.26582717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49817511 eV
energy without entropy = -383.54316170 energy(sigma->0) = -383.51317064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1767657E-01 (-0.2232880E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1554301 magnetization
Broyden mixing:
rms(total) = 0.70430E-01 rms(broyden)= 0.70233E-01
rms(prec ) = 0.84379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.1916 1.6992 1.0130 1.0130 0.9554 0.9554 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20083.50156687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41905506
PAW double counting = 18970.80750879 -18826.42922114
entropy T*S EENTRO = 0.04947334
eigenvalues EBANDS = -2197.76793646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48049854 eV
energy without entropy = -383.52997187 energy(sigma->0) = -383.49698965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9914664E-02 (-0.1984808E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1520813 magnetization
Broyden mixing:
rms(total) = 0.54588E-01 rms(broyden)= 0.54349E-01
rms(prec ) = 0.67241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.3441 2.3441 1.1458 1.1458 0.9744 0.7312 0.7312 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20090.50969210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55714676
PAW double counting = 18977.04064830 -18832.65247936
entropy T*S EENTRO = 0.04971491
eigenvalues EBANDS = -2190.89811112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47058388 eV
energy without entropy = -383.52029878 energy(sigma->0) = -383.48715551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3849321E-02 (-0.5596496E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1536466 magnetization
Broyden mixing:
rms(total) = 0.82958E-01 rms(broyden)= 0.82668E-01
rms(prec ) = 0.93207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
2.5610 2.5610 1.1007 1.1007 0.9133 0.9098 0.9098 0.3302 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20107.29765062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81012981
PAW double counting = 18956.89463880 -18812.46297784
entropy T*S EENTRO = 0.05506191
eigenvalues EBANDS = -2174.40812536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46673455 eV
energy without entropy = -383.52179647 energy(sigma->0) = -383.48508852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8523095E-02 (-0.1886537E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1513119 magnetization
Broyden mixing:
rms(total) = 0.24025E-01 rms(broyden)= 0.23673E-01
rms(prec ) = 0.31940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.9947 2.6317 0.9983 0.9983 1.0571 1.0571 0.8429 0.8429 0.2891 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20115.24114634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92048830
PAW double counting = 18943.31864451 -18798.87343361
entropy T*S EENTRO = 0.05077349
eigenvalues EBANDS = -2166.57572656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45821146 eV
energy without entropy = -383.50898495 energy(sigma->0) = -383.47513596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5457441E-02 (-0.6523883E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1492618 magnetization
Broyden mixing:
rms(total) = 0.19858E-01 rms(broyden)= 0.19791E-01
rms(prec ) = 0.25121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
2.8777 2.6825 1.0589 1.0589 1.0615 1.0615 0.8056 0.7241 0.7241 0.2952
0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20125.06305110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03595688
PAW double counting = 18924.30879618 -18779.85038964
entropy T*S EENTRO = 0.04897347
eigenvalues EBANDS = -2156.88614343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46366890 eV
energy without entropy = -383.51264237 energy(sigma->0) = -383.47999339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3734430E-02 (-0.4841991E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1496391 magnetization
Broyden mixing:
rms(total) = 0.13605E-01 rms(broyden)= 0.13576E-01
rms(prec ) = 0.19564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
3.6588 2.4583 1.6522 1.3153 0.9417 0.9417 1.0294 1.0294 0.5587 0.5080
0.2935 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20126.76620547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04491759
PAW double counting = 18924.21362802 -18779.75584294
entropy T*S EENTRO = 0.05032394
eigenvalues EBANDS = -2155.19641322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46740333 eV
energy without entropy = -383.51772728 energy(sigma->0) = -383.48417798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1240155E-01 (-0.6736492E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1486589 magnetization
Broyden mixing:
rms(total) = 0.17191E-01 rms(broyden)= 0.17136E-01
rms(prec ) = 0.20364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
3.9121 2.4745 1.5646 1.1719 1.1719 0.9809 0.9809 0.8318 0.8318 0.7194
0.4561 0.2916 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20136.70335436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12757155
PAW double counting = 18914.51197198 -18770.04977039
entropy T*S EENTRO = 0.04968312
eigenvalues EBANDS = -2145.35809552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47980488 eV
energy without entropy = -383.52948801 energy(sigma->0) = -383.49636592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4451551E-02 (-0.2191606E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1489957 magnetization
Broyden mixing:
rms(total) = 0.93619E-02 rms(broyden)= 0.93221E-02
rms(prec ) = 0.11723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
4.6002 2.5234 1.7681 1.7681 1.1362 1.1362 0.9246 0.9246 0.9988 0.5900
0.5900 0.5331 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20139.31785512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14018739
PAW double counting = 18910.26591021 -18765.80172490
entropy T*S EENTRO = 0.04930871
eigenvalues EBANDS = -2142.76227147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48425643 eV
energy without entropy = -383.53356515 energy(sigma->0) = -383.50069267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1119380E-01 (-0.1600468E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1488859 magnetization
Broyden mixing:
rms(total) = 0.10410E-01 rms(broyden)= 0.10383E-01
rms(prec ) = 0.11852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
5.8195 2.7012 2.3595 1.4280 1.1744 1.1744 0.9459 0.9459 1.0147 0.7392
0.7392 0.5147 0.5147 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20144.26909450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15170214
PAW double counting = 18907.43236044 -18762.96554067
entropy T*S EENTRO = 0.04996837
eigenvalues EBANDS = -2137.83703475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49545024 eV
energy without entropy = -383.54541860 energy(sigma->0) = -383.51210636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5405813E-02 (-0.6810077E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1483610 magnetization
Broyden mixing:
rms(total) = 0.48562E-02 rms(broyden)= 0.48356E-02
rms(prec ) = 0.56110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
6.1678 2.7992 2.3994 1.4909 1.2210 1.2210 0.9374 0.9374 0.9475 0.7977
0.7977 0.6570 0.5457 0.5457 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20146.49900541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15862628
PAW double counting = 18908.22095534 -18763.75485973
entropy T*S EENTRO = 0.04993777
eigenvalues EBANDS = -2135.61869904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50085605 eV
energy without entropy = -383.55079382 energy(sigma->0) = -383.51750197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3464939E-02 (-0.2576587E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1484994 magnetization
Broyden mixing:
rms(total) = 0.32690E-02 rms(broyden)= 0.32659E-02
rms(prec ) = 0.39015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
6.5025 3.1406 2.4520 1.4606 1.2306 1.2306 1.0358 1.0358 0.8740 0.8740
0.9174 0.9174 0.7860 0.5423 0.5423 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20147.01877478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15360691
PAW double counting = 18910.60129221 -18766.13496405
entropy T*S EENTRO = 0.04978334
eigenvalues EBANDS = -2135.09745336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50432099 eV
energy without entropy = -383.55410433 energy(sigma->0) = -383.52091544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4098705E-02 (-0.2438101E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1484972 magnetization
Broyden mixing:
rms(total) = 0.18926E-02 rms(broyden)= 0.18829E-02
rms(prec ) = 0.22886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
7.0983 3.3132 2.3940 1.5647 1.5647 1.5418 1.1000 1.1000 0.8675 0.8675
0.8622 0.8622 0.7323 0.7323 0.5474 0.5474 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20147.59809888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14891936
PAW double counting = 18914.61661988 -18770.15048133
entropy T*S EENTRO = 0.04981561
eigenvalues EBANDS = -2134.51738307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50841969 eV
energy without entropy = -383.55823530 energy(sigma->0) = -383.52502490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2204741E-02 (-0.9974737E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1484754 magnetization
Broyden mixing:
rms(total) = 0.19656E-02 rms(broyden)= 0.19649E-02
rms(prec ) = 0.22083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
7.4150 3.5666 2.2137 2.2137 1.8520 0.9859 0.9859 1.2058 0.9539 0.9539
0.9912 0.9912 0.7694 0.7694 0.7037 0.5441 0.5441 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20147.86544316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14476559
PAW double counting = 18915.31152393 -18770.84472676
entropy T*S EENTRO = 0.04981008
eigenvalues EBANDS = -2134.24874285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51062443 eV
energy without entropy = -383.56043451 energy(sigma->0) = -383.52722779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1172752E-02 (-0.5191880E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1483675 magnetization
Broyden mixing:
rms(total) = 0.17678E-02 rms(broyden)= 0.17628E-02
rms(prec ) = 0.19950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
7.6619 4.0527 2.3406 2.3406 1.4985 1.2113 1.2113 1.1440 1.1440 0.9885
0.9885 1.0047 0.8108 0.8108 0.7641 0.7641 0.5422 0.5422 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20147.97354774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14265105
PAW double counting = 18915.33890183 -18770.87203468
entropy T*S EENTRO = 0.04975158
eigenvalues EBANDS = -2134.13970798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51179719 eV
energy without entropy = -383.56154877 energy(sigma->0) = -383.52838105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7612411E-03 (-0.3843902E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1483284 magnetization
Broyden mixing:
rms(total) = 0.62015E-03 rms(broyden)= 0.61543E-03
rms(prec ) = 0.73980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
7.9545 4.4415 2.5222 2.5222 1.5609 1.5609 1.0290 1.0290 1.1057 1.1057
1.0091 0.9890 0.9890 0.8346 0.8346 0.7230 0.7230 0.5421 0.5421 0.2922
0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.04088310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14124914
PAW double counting = 18915.34483165 -18770.87819496
entropy T*S EENTRO = 0.04978912
eigenvalues EBANDS = -2134.07153903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51255843 eV
energy without entropy = -383.56234755 energy(sigma->0) = -383.52915480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4548986E-03 (-0.1405629E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1483276 magnetization
Broyden mixing:
rms(total) = 0.42868E-03 rms(broyden)= 0.42796E-03
rms(prec ) = 0.51349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
8.1873 4.8506 2.6123 2.6123 1.6035 1.6035 1.1321 1.1321 1.1929 1.0683
1.0683 0.9521 0.9521 0.8380 0.8380 0.7558 0.7558 0.7648 0.5422 0.5422
0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.07781596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14044701
PAW double counting = 18914.85634184 -18770.38965955
entropy T*S EENTRO = 0.04979505
eigenvalues EBANDS = -2134.03431046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51301333 eV
energy without entropy = -383.56280838 energy(sigma->0) = -383.52961168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2035521E-03 (-0.6659632E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1483203 magnetization
Broyden mixing:
rms(total) = 0.30266E-03 rms(broyden)= 0.30256E-03
rms(prec ) = 0.36480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
8.2635 5.0248 2.6514 2.6514 1.7324 1.6113 1.6113 1.1508 1.1508 1.0870
1.0870 0.9975 0.9975 0.8396 0.8396 0.9387 0.7986 0.7506 0.7506 0.2922
0.2922 0.5422 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.10520667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14045897
PAW double counting = 18914.79301849 -18770.32636217
entropy T*S EENTRO = 0.04978927
eigenvalues EBANDS = -2134.00710352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51321688 eV
energy without entropy = -383.56300614 energy(sigma->0) = -383.52981330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1603533E-03 (-0.5285626E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1483231 magnetization
Broyden mixing:
rms(total) = 0.28941E-03 rms(broyden)= 0.28900E-03
rms(prec ) = 0.33694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
8.5892 5.5952 3.1595 2.6315 2.1512 1.6785 1.6785 1.1950 1.1950 0.9742
0.9742 1.1029 1.0718 1.0718 0.8423 0.8423 0.9013 0.9013 0.7335 0.7335
0.2922 0.2922 0.5421 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.12660119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14068387
PAW double counting = 18914.72440075 -18770.25781700
entropy T*S EENTRO = 0.04977316
eigenvalues EBANDS = -2133.98600557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51337723 eV
energy without entropy = -383.56315040 energy(sigma->0) = -383.52996829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9391536E-04 (-0.4000283E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1483284 magnetization
Broyden mixing:
rms(total) = 0.21573E-03 rms(broyden)= 0.21534E-03
rms(prec ) = 0.23571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
8.5978 5.7702 3.2422 2.5074 2.0650 2.0650 1.3705 1.3705 1.3439 1.3439
0.9733 0.9733 1.0110 1.0110 0.9556 0.9556 0.8462 0.8462 0.2922 0.2922
0.7961 0.7438 0.7438 0.5421 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.13951461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14056594
PAW double counting = 18914.54479198 -18770.07822640
entropy T*S EENTRO = 0.04977713
eigenvalues EBANDS = -2133.97305393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51347115 eV
energy without entropy = -383.56324828 energy(sigma->0) = -383.53006352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2391902E-04 (-0.1384540E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1483356 magnetization
Broyden mixing:
rms(total) = 0.11007E-03 rms(broyden)= 0.10977E-03
rms(prec ) = 0.12697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6851
8.6415 6.2058 3.6600 2.6527 2.2807 1.6563 1.6563 1.4845 1.4845 1.2210
1.2210 1.0048 1.0048 1.0195 1.0195 0.8402 0.8402 0.9438 0.9107 0.9107
0.2922 0.2922 0.7433 0.7433 0.5421 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.14063830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14045054
PAW double counting = 18914.53891005 -18770.07231452
entropy T*S EENTRO = 0.04978688
eigenvalues EBANDS = -2133.97187846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51349507 eV
energy without entropy = -383.56328194 energy(sigma->0) = -383.53009069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2343005E-04 (-0.1233953E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1483307 magnetization
Broyden mixing:
rms(total) = 0.88257E-04 rms(broyden)= 0.87959E-04
rms(prec ) = 0.98494E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6777
8.7043 6.3766 3.8898 2.4691 2.4691 1.5431 1.5431 1.6085 1.6085 1.2516
1.2516 0.9944 0.9944 1.1711 0.2922 0.2922 0.9806 0.9806 0.8402 0.8402
0.5421 0.5421 0.9305 0.8521 0.8521 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.14657198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14048565
PAW double counting = 18914.48672645 -18770.02012909
entropy T*S EENTRO = 0.04978717
eigenvalues EBANDS = -2133.96600544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51351850 eV
energy without entropy = -383.56330567 energy(sigma->0) = -383.53011422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6316041E-05 (-0.3651300E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1483307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.70048315
-Hartree energ DENC = -20148.15090654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14054397
PAW double counting = 18914.51137835 -18770.04478353
entropy T*S EENTRO = 0.04978727
eigenvalues EBANDS = -2133.96173308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352481 eV
energy without entropy = -383.56331208 energy(sigma->0) = -383.53012057
--------------------------------------------------------------------------------------------------------
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 -57.5873 2 -57.4226 3 -57.9747 4 -57.6535 5 -57.5836
6 -58.0304 7 -93.0735 8 -93.5234 9 -93.0545 10 -92.7929
11 -92.7831 12 -93.1969 13 -93.5775 14 -93.1397 15 -92.8328
16 -92.8049 17 -79.3796 18 -79.7236 19 -80.4416 20 -80.2485
21 -79.5088 22 -79.8113 23 -80.4966 24 -80.2874 25 -71.9872
26 -72.2342 27 -72.2629 28 -71.9453 29 -72.1626 30 -72.3490
31 -41.7110 32 -41.6162 33 -43.4225 34 -41.2186 35 -41.1715
36 -41.2803 37 -41.7790 38 -41.8102 39 -41.7420 40 -44.7623
41 -44.6896 42 -39.7646 43 -39.7357 44 -39.7041 45 -39.7753
46 -39.7198 47 -39.8023 48 -42.9262 49 -42.9335 50 -42.9249
51 -42.9945 52 -41.7641 53 -41.6849 54 -43.5567 55 -41.3829
56 -41.3130 57 -41.4513 58 -41.8286 59 -41.8577 60 -41.7976
61 -44.8135 62 -44.7326 63 -39.9114 64 -39.8388 65 -39.8512
66 -39.8406 67 -39.7512 68 -39.8135 69 -42.9115 70 -42.9263
71 -43.0621 72 -43.0651
E-fermi : -5.1977 XC(G=0): -1.0398 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0588 2.00000
2 -25.0126 2.00000
3 -24.5019 2.00000
4 -24.4595 2.00000
5 -24.1567 2.00000
6 -24.0704 2.00000
7 -23.6480 2.00000
8 -23.5413 2.00000
9 -20.5288 2.00000
10 -20.5195 2.00000
11 -20.3423 2.00000
12 -20.3289 2.00000
13 -19.5530 2.00000
14 -19.5516 2.00000
15 -17.2970 2.00000
16 -17.2378 2.00000
17 -16.8022 2.00000
18 -16.7081 2.00000
19 -16.4003 2.00000
20 -16.2805 2.00000
21 -13.7140 2.00000
22 -13.5986 2.00000
23 -13.3701 2.00000
24 -13.2453 2.00000
25 -12.8152 2.00000
26 -12.7651 2.00000
27 -12.5532 2.00000
28 -12.5181 2.00000
29 -12.2768 2.00000
30 -12.1573 2.00000
31 -11.7127 2.00000
32 -11.6405 2.00000
33 -11.4669 2.00000
34 -11.3532 2.00000
35 -11.3136 2.00000
36 -11.3038 2.00000
37 -10.5597 2.00000
38 -10.5264 2.00000
39 -10.2494 2.00000
40 -10.1871 2.00000
41 -10.0050 2.00000
42 -9.9370 2.00000
43 -9.8512 2.00000
44 -9.7958 2.00000
45 -9.6590 2.00000
46 -9.6296 2.00000
47 -9.5632 2.00000
48 -9.4982 2.00000
49 -9.4645 2.00000
50 -9.3872 2.00000
51 -9.2712 2.00000
52 -9.1685 2.00000
53 -9.1572 2.00000
54 -9.0964 2.00000
55 -9.0817 2.00000
56 -8.9535 2.00000
57 -8.7970 2.00000
58 -8.7309 2.00000
59 -8.6479 2.00000
60 -8.6310 2.00000
61 -8.4826 2.00000
62 -8.4585 2.00000
63 -8.2341 2.00000
64 -8.1993 2.00000
65 -8.0908 2.00000
66 -8.0800 2.00000
67 -7.9319 2.00000
68 -7.9279 2.00000
69 -7.8412 2.00000
70 -7.8057 2.00000
71 -7.5427 2.00000
72 -7.4701 2.00000
73 -7.4404 2.00000
74 -7.3552 2.00000
75 -7.1997 2.00000
76 -7.1028 2.00000
77 -7.0725 2.00000
78 -7.0371 2.00000
79 -6.8811 2.00000
80 -6.8570 2.00000
81 -6.7726 2.00000
82 -6.7380 2.00000
83 -6.7060 2.00000
84 -6.5777 2.00000
85 -6.1014 2.00000
86 -6.0500 2.00000
87 -5.9651 2.00000
88 -5.9040 2.00001
89 -5.4056 2.05749
90 -5.4025 2.05486
91 -5.3562 1.97615
92 -5.3354 1.91149
93 -0.8349 -0.00000
94 -0.7707 -0.00000
95 -0.3737 -0.00000
96 -0.3479 -0.00000
97 -0.2076 -0.00000
98 -0.1124 -0.00000
99 -0.0654 -0.00000
100 -0.0444 -0.00000
101 0.1403 0.00000
102 0.2376 0.00000
103 0.2844 0.00000
104 0.3324 0.00000
105 0.3720 0.00000
106 0.4056 0.00000
107 0.5098 0.00000
108 0.5220 0.00000
109 0.5413 0.00000
110 0.5976 0.00000
111 0.6339 0.00000
112 0.6577 0.00000
113 0.6721 0.00000
114 0.6953 0.00000
115 0.7478 0.00000
116 0.7568 0.00000
117 0.8009 0.00000
118 0.8139 0.00000
119 0.8284 0.00000
120 0.8404 0.00000
121 0.9023 0.00000
122 0.9156 0.00000
123 0.9230 0.00000
124 1.0312 0.00000
125 1.0463 0.00000
126 1.0798 0.00000
127 1.0951 0.00000
128 1.1138 0.00000
129 1.1412 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.255 -3.075 0.101 0.202 -0.041 0.015 0.031 -0.007
-3.075 1.331 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.202 -0.159 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.041 0.038 -0.004 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 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 5058.55495 3574.53538 5158.59729 596.97342 -449.05539 1358.99086
Hartree 7059.07124 5700.08191 7389.00289 497.87712 -376.61504 1317.99928
E(xc) -723.81804 -724.01610 -723.84545 0.27580 -0.30046 -0.11600
Local -14110.29948-11262.59310-14514.67650 -1087.28089 803.77303 -2679.08708
n-local -65.43566 -63.01445 -64.71695 0.08076 -0.26692 -1.36857
augment 11.02355 10.17603 10.08156 -0.32311 1.47513 -0.03898
Kinetic 2746.70412 2740.99950 2721.55815 -7.45483 20.84571 3.70793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4365594 -11.0680797 -11.2362553 0.1482847 -0.1439535 0.0874539
in kB -2.0359329 -1.9703363 -2.0002748 0.0263976 -0.0256266 0.0155685
external PRESSURE = -2.0021813 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
-----------------------------------------------------------------------------------------------
0.922E+02 -.317E+02 -.107E+03 -.910E+02 0.303E+02 0.103E+03 -.113E+01 0.135E+01 0.327E+01 0.131E-04 -.302E-04 0.130E-03
0.525E+02 0.182E+03 0.263E+02 -.521E+02 -.179E+03 -.260E+02 -.312E+00 -.307E+01 -.299E+00 0.711E-04 -.796E-04 0.546E-05
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.244E+02 -.168E+01 -.255E+01 -.252E+00 -.156E-04 0.112E-04 0.138E-04
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0.872E+02 -.524E+02 -.858E+02 -.843E+02 0.519E+02 0.846E+02 -.290E+01 0.575E+00 0.120E+01 -.839E-04 0.519E-04 0.426E-04
0.568E+02 -.146E+03 -.617E+02 -.546E+02 0.145E+03 0.603E+02 -.221E+01 0.165E+01 0.131E+01 -.307E-04 -.704E-04 0.103E-03
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0.595E+02 0.949E+02 0.858E+02 -.613E+02 -.952E+02 -.875E+02 0.183E+01 0.392E+00 0.173E+01 0.715E-04 0.653E-04 0.110E-03
0.826E+02 0.108E+03 -.974E+02 -.840E+02 -.108E+03 0.994E+02 0.141E+01 0.221E+00 -.188E+01 -.240E-03 -.103E-03 -.668E-03
-.926E+02 -.614E+02 0.261E+03 0.128E+03 0.577E+02 -.272E+03 -.356E+02 0.380E+01 0.108E+02 0.124E-03 -.983E-04 -.962E-04
0.649E+02 -.545E+02 -.101E+03 -.717E+02 0.512E+02 0.118E+03 0.671E+01 0.325E+01 -.172E+02 0.923E-04 -.618E-04 0.182E-03
0.588E+02 -.110E+03 0.243E+03 -.251E+02 0.101E+03 -.242E+03 -.337E+02 0.931E+01 -.123E+01 0.171E-04 -.112E-03 -.119E-03
0.226E+03 -.229E+03 -.542E+02 -.210E+03 0.262E+03 0.466E+02 -.161E+02 -.334E+02 0.761E+01 -.527E-04 -.187E-03 0.190E-03
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0.427E+02 0.275E+02 -.720E+02 -.443E+02 -.302E+02 0.762E+02 0.164E+01 0.268E+01 -.422E+01 -.742E-05 -.292E-05 0.509E-04
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0.436E+02 -.482E+02 0.767E+02 -.496E+02 0.516E+02 -.806E+02 0.607E+01 -.351E+01 0.390E+01 -.702E-05 0.358E-05 -.420E-04
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0.557E+02 0.403E+02 -.476E+02 -.580E+02 -.421E+02 0.521E+02 0.229E+01 0.176E+01 -.451E+01 -.117E-04 0.414E-05 0.365E-04
0.217E+01 0.679E+02 0.275E+02 0.105E+01 -.718E+02 -.293E+02 -.323E+01 0.396E+01 0.175E+01 0.118E-04 -.899E-05 -.105E-04
0.634E+02 -.612E+02 0.924E+02 -.680E+02 0.653E+02 -.980E+02 0.458E+01 -.410E+01 0.558E+01 -.504E-05 -.733E-05 -.422E-04
0.112E+03 0.776E+00 -.440E+02 -.120E+03 -.269E+01 0.473E+02 0.738E+01 0.192E+01 -.327E+01 -.559E-04 -.312E-04 0.591E-04
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0.660E+01 -.625E+02 -.269E+02 -.668E+01 0.649E+02 0.288E+02 0.750E-01 -.245E+01 -.189E+01 0.137E-04 -.162E-04 0.235E-04
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0.245E+02 0.596E+02 -.130E+01 -.264E+02 -.616E+02 0.432E-01 0.194E+01 0.204E+01 0.125E+01 0.157E-04 0.723E-05 0.132E-04
-.186E+02 0.435E+02 -.307E+02 0.211E+02 -.449E+02 0.320E+02 -.246E+01 0.146E+01 -.123E+01 -.108E-04 0.193E-04 -.573E-05
0.850E+02 -.189E+02 -.254E+02 -.917E+02 0.211E+02 0.242E+02 0.674E+01 -.222E+01 0.116E+01 0.872E-04 -.216E-04 0.301E-04
-.191E+02 -.439E+02 -.777E+02 0.224E+02 0.481E+02 0.824E+02 -.332E+01 -.426E+01 -.469E+01 -.380E-04 -.472E-04 -.567E-04
-.448E+02 -.388E+02 0.671E+02 0.496E+02 0.409E+02 -.720E+02 -.474E+01 -.218E+01 0.495E+01 -.820E-04 -.284E-04 0.513E-04
-.575E+01 -.542E+02 -.596E+02 0.693E+01 0.575E+02 0.660E+02 -.119E+01 -.326E+01 -.634E+01 -.393E-04 -.482E-04 -.981E-04
-.197E+02 -.100E+02 -.855E+02 0.191E+02 0.101E+02 0.907E+02 0.517E+00 -.957E-01 -.523E+01 -.122E-04 0.949E-05 0.174E-04
-.927E+02 0.160E+02 -.756E+01 0.976E+02 -.178E+02 0.668E+01 -.491E+01 0.179E+01 0.875E+00 -.145E-04 -.101E-04 -.862E-05
-.345E+02 -.624E+02 0.745E+02 0.375E+02 0.693E+02 -.774E+02 -.297E+01 -.689E+01 0.295E+01 0.248E-04 0.414E-04 -.599E-04
0.166E+02 -.369E+01 -.799E+02 -.167E+02 0.272E+01 0.852E+02 0.872E-01 0.956E+00 -.530E+01 -.282E-04 0.221E-04 0.217E-04
0.463E+02 0.255E+02 0.736E+01 -.495E+02 -.292E+02 -.968E+01 0.325E+01 0.364E+01 0.231E+01 -.295E-04 0.213E-05 -.113E-05
0.425E+02 -.631E+02 -.891E+01 -.446E+02 0.679E+02 0.810E+01 0.217E+01 -.479E+01 0.810E+00 -.250E-04 0.330E-05 0.153E-04
0.117E+02 -.815E+02 0.139E+02 -.119E+02 0.864E+02 -.161E+02 0.175E+00 -.495E+01 0.212E+01 -.783E-05 -.195E-04 0.154E-04
0.457E+01 -.348E+02 -.733E+02 -.430E+01 0.354E+02 0.786E+02 -.255E+00 -.548E+00 -.532E+01 -.805E-05 -.130E-04 0.629E-04
0.626E+02 -.138E+02 -.564E+00 -.674E+02 0.115E+02 -.507E+00 0.475E+01 0.232E+01 0.106E+01 -.250E-04 -.226E-04 0.167E-04
-.333E+02 -.889E+02 0.866E+02 0.351E+02 0.952E+02 -.916E+02 -.188E+01 -.632E+01 0.503E+01 0.686E-05 0.431E-05 -.634E-04
-.367E+02 -.891E+02 -.723E+02 0.371E+02 0.950E+02 0.781E+02 -.362E+00 -.595E+01 -.579E+01 -.190E-04 0.121E-04 0.596E-04
-.453E+02 0.149E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.718E+00 0.162E+00 0.298E+01 0.456E-05 -.157E-04 -.382E-05
-.700E+02 0.256E+02 -.192E+02 0.724E+02 -.264E+02 0.208E+02 -.242E+01 0.854E+00 -.170E+01 0.101E-04 -.128E-04 -.573E-04
0.384E+02 0.421E+02 -.546E+00 -.410E+02 -.435E+02 0.153E+01 0.263E+01 0.133E+01 -.980E+00 0.775E-05 0.717E-05 -.695E-05
0.814E+01 0.367E+00 0.514E+02 -.869E+01 0.145E+01 -.539E+02 0.542E+00 -.179E+01 0.250E+01 0.586E-05 -.405E-05 0.118E-04
0.396E+02 -.330E+01 -.262E+02 -.419E+02 0.528E+01 0.264E+02 0.233E+01 -.199E+01 -.206E+00 -.596E-04 0.112E-04 -.597E-04
0.191E+02 0.563E+02 -.244E+02 -.202E+02 -.592E+02 0.248E+02 0.107E+01 0.287E+01 -.382E+00 -.274E-04 -.273E-04 -.911E-04
-.270E+02 -.583E+02 -.539E+02 0.283E+02 0.652E+02 0.554E+02 -.131E+01 -.688E+01 -.158E+01 0.543E-04 0.275E-03 0.214E-04
-.751E+02 0.566E+02 -.445E+02 0.808E+02 -.607E+02 0.460E+02 -.571E+01 0.411E+01 -.148E+01 0.227E-03 -.146E-03 -.528E-05
-.691E+02 0.115E+02 0.651E+02 0.742E+02 -.100E+02 -.700E+02 -.513E+01 -.151E+01 0.484E+01 -.686E-05 0.313E-04 0.352E-04
-.338E+02 0.833E+02 -.324E+02 0.357E+02 -.888E+02 0.366E+02 -.190E+01 0.546E+01 -.423E+01 -.840E-05 0.537E-04 0.214E-05
-----------------------------------------------------------------------------------------------
0.413E+02 -.601E+02 -.321E+02 0.270E-12 -.696E-12 -.156E-12 -.413E+02 0.600E+02 0.321E+02 0.198E-03 -.949E-03 -.726E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07938 10.58534 4.57901 0.040225 -0.017811 -0.018834
7.62999 7.97355 3.85524 0.017616 -0.033667 -0.004130
3.72466 9.16109 3.10464 0.004178 -0.013636 -0.001917
19.73138 12.74273 7.60546 -0.013836 0.019950 0.028985
16.83038 11.57621 7.63124 -0.002417 0.011158 -0.034309
18.23001 15.48161 7.59770 -0.007827 -0.037825 -0.006875
7.69349 9.83652 3.95246 -0.002733 -0.017445 0.012970
4.67648 10.75051 3.36764 0.020132 0.013270 0.022514
10.44079 10.82561 5.09760 0.006688 0.034956 -0.013458
13.11749 9.53632 5.11423 -0.001077 -0.000365 0.003686
10.87200 8.48639 6.96304 -0.007527 -0.039167 0.028639
18.54794 11.45966 6.89504 0.012995 -0.025481 0.010508
19.66080 14.47373 6.92762 -0.003861 0.017955 -0.010763
19.45999 8.40953 6.84142 0.012325 -0.033650 0.004277
17.50657 6.38401 5.77667 -0.028907 0.029505 0.044497
17.35344 7.28536 8.70160 0.050857 0.009658 0.040639
8.06416 10.48430 2.47814 0.007109 0.020292 -0.033707
8.90232 10.23816 5.00781 -0.047942 0.001284 0.004705
5.40540 11.26328 1.94892 -0.019555 0.023885 -0.002081
3.62144 11.97086 3.79053 -0.026567 0.012342 -0.008895
18.48136 11.61971 5.24926 -0.035455 -0.025668 0.022443
19.15274 9.96839 7.26273 -0.035366 0.037371 -0.001899
19.56461 14.24540 5.26990 -0.045405 0.017161 0.009681
21.08035 15.31613 7.16190 0.016127 -0.009779 0.011493
11.48617 9.57586 5.72848 0.000290 -0.033827 0.011402
9.98878 9.23386 8.24450 0.031121 0.023903 0.010621
13.78429 11.12600 5.20992 0.042777 0.014014 -0.084403
18.09614 7.36683 7.10656 -0.008439 -0.007597 -0.017759
18.40523 7.66733 10.01089 -0.056484 0.019272 -0.040175
18.55012 5.12833 5.21406 0.008768 -0.054431 0.022706
5.72765 10.01727 5.45665 0.003160 -0.003176 0.026024
6.31696 11.60322 4.93625 -0.005666 0.001937 0.000481
7.30626 10.90791 2.02225 0.010343 -0.031556 0.021445
7.47392 7.51029 4.84103 -0.007633 0.015858 0.006305
8.58128 7.58911 3.45491 -0.019804 0.008323 -0.002694
6.82625 7.63549 3.18382 -0.004462 -0.010991 -0.007493
2.93116 9.29103 2.35324 -0.013738 -0.003489 -0.007982
3.25543 8.81170 4.03767 -0.005187 -0.002760 0.002381
4.39098 8.35960 2.75110 -0.005272 0.003179 0.002253
4.84926 11.73582 1.30930 0.003759 -0.001749 -0.002772
2.76591 11.71777 4.16971 0.011383 0.005659 -0.009686
10.93598 11.23344 3.75428 0.016554 -0.000873 -0.017257
10.39850 12.00186 6.01295 -0.011659 0.009879 0.014693
13.83054 8.47895 5.89494 0.010455 -0.005846 0.016747
13.17486 9.19130 3.66348 0.003828 0.003552 -0.028670
9.92987 7.50328 6.35395 0.008308 0.006669 -0.001515
12.05663 7.79739 7.55078 -0.024071 0.020419 -0.004256
9.04047 9.56088 8.07371 -0.013264 -0.010009 -0.009888
10.46215 9.85228 8.90086 -0.005389 -0.019622 -0.015987
14.46493 11.42871 4.51592 -0.014334 -0.020612 -0.000655
13.96139 11.57595 6.10315 -0.002273 0.011788 0.078843
19.61429 12.77257 8.70282 0.003117 0.011454 -0.011577
20.75417 12.37399 7.41269 0.012698 -0.025730 -0.002182
18.84787 12.46469 4.91552 0.021477 0.020977 0.001913
16.82398 11.38543 8.71451 0.029395 -0.006741 0.011975
16.16912 10.83437 7.15661 0.021881 -0.004221 -0.002136
16.39159 12.57219 7.46110 0.015524 -0.001747 -0.005685
18.20555 16.49052 7.16061 -0.002230 0.031536 -0.018160
18.29777 15.59016 8.69204 0.010604 0.001244 -0.006165
17.26518 14.99981 7.37858 0.005133 -0.001498 -0.011527
19.78487 15.00023 4.70082 0.003876 -0.012973 0.009167
21.09369 16.00394 7.84417 -0.006035 0.003818 0.013300
19.80375 8.30668 5.38940 0.006410 0.009763 0.008467
20.63487 7.99404 7.66396 -0.025408 0.010012 -0.013133
16.25035 5.74906 6.27057 0.009466 0.007752 0.001286
17.26190 7.23885 4.58302 0.000830 0.024748 -0.012227
16.22800 8.26203 8.79902 -0.005698 -0.006381 -0.003428
16.85088 5.89116 8.87324 0.005495 -0.000712 0.001425
18.60133 8.64285 10.22210 0.000053 -0.007870 0.005796
19.21995 7.09180 10.20723 0.019856 -0.013980 0.002678
19.28238 5.34447 4.54308 0.023762 0.004404 -0.025133
18.83055 4.36129 5.82189 -0.013055 0.023940 -0.015532
-----------------------------------------------------------------------------------
total drift: 0.013373 -0.036514 -0.001221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135248122 eV
energy without entropy= -383.5633120839 energy(sigma->0) = -383.53012057
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.672 1.503 0.017 2.192
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.673 0.959 0.318 1.950
9 0.677 0.963 0.267 1.908
10 0.678 0.985 0.239 1.902
11 0.679 0.980 0.234 1.894
12 0.665 0.957 0.333 1.956
13 0.672 0.958 0.318 1.948
14 0.673 0.965 0.274 1.912
15 0.679 0.982 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.243 2.950 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 4.199
21 1.243 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.232 0.014 3.210
27 0.963 2.237 0.014 3.214
28 0.975 2.194 0.006 3.174
29 0.962 2.239 0.014 3.215
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.151 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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
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 0.155
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 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 694.100
User time (sec): 618.444
System time (sec): 75.656
Elapsed time (sec): 694.583
Maximum memory used (kb): 1305448.
Average memory used (kb): N/A
Minor page faults: 388217
Major page faults: 0
Voluntary context switches: 11560