iterations/neb0_image03_iter61_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 10:47:41
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 0.259 0.397 0.267- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.558 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.162 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.441 0.475 0.346- 44 1.49 45 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.614 0.575 0.453- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.644 0.422 0.448- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.578 0.320 0.376- 66 1.48 65 1.49 30 1.74 28 1.76
16 0.573 0.365 0.571- 68 1.49 67 1.50 29 1.71 28 1.76
17 0.274 0.520 0.172- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.608 0.583 0.344- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.65 12 1.65
23 0.648 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.768 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.75
26 0.338 0.460 0.559- 49 1.02 48 1.02 11 1.73
27 0.461 0.556 0.348- 51 1.02 50 1.02 10 1.73
28 0.598 0.370 0.465- 14 1.74 16 1.76 15 1.76
29 0.608 0.385 0.657- 69 1.05 70 1.06 16 1.71
30 0.612 0.257 0.338- 72 1.01 71 1.01 15 1.74
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 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 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.151 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.584 0.287- 20 0.97
42 0.370 0.562 0.260- 9 1.48
43 0.352 0.599 0.411- 9 1.50
44 0.466 0.424 0.399- 10 1.49
45 0.443 0.455 0.250- 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 0.546- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.568 0.307- 27 1.02
51 0.465 0.579 0.408- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.11
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.578- 5 1.10
56 0.537 0.540 0.475- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 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 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.503- 14 1.49
65 0.536 0.289 0.411- 15 1.49
66 0.570 0.364 0.298- 15 1.48
67 0.535 0.413 0.580- 16 1.50
68 0.556 0.295 0.584- 16 1.49
69 0.614 0.435 0.674- 29 1.05
70 0.636 0.355 0.672- 29 1.06
71 0.637 0.268 0.293- 30 1.01
72 0.621 0.219 0.377- 30 1.01
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)
0.208292590 0.528099120 0.313581170
0.259485550 0.397106130 0.266609750
0.129569100 0.457273300 0.215286030
0.653906170 0.638746070 0.498270940
0.557956890 0.579776130 0.505330620
0.602583450 0.775160330 0.497299830
0.261975960 0.490292510 0.271978130
0.161522230 0.536587340 0.233197540
0.353344750 0.540700720 0.348916040
0.441411110 0.474892960 0.346206760
0.367666640 0.423264820 0.472792470
0.614105810 0.574759790 0.452735260
0.650693310 0.725193860 0.453024370
0.643530840 0.421587030 0.447667350
0.578033730 0.320437430 0.376329100
0.572799180 0.365065340 0.571044310
0.273890760 0.520461010 0.172234960
0.302034280 0.511939520 0.342000030
0.185714280 0.562917560 0.138849870
0.126418420 0.597556010 0.262197660
0.608401130 0.583321200 0.343545890
0.634361710 0.500052570 0.475285540
0.647520220 0.713294920 0.342627410
0.697917350 0.767529670 0.469334020
0.387798770 0.477619190 0.390298200
0.338194900 0.460387160 0.558613240
0.461372430 0.555845370 0.348221120
0.597923230 0.369615420 0.465386910
0.607945280 0.384755880 0.656576780
0.612257680 0.256766920 0.337588860
0.196626670 0.500141140 0.372589250
0.216240140 0.579028050 0.337203220
0.248974050 0.543723600 0.143280720
0.253983780 0.373803880 0.332164770
0.291082570 0.377782910 0.239686080
0.232667490 0.380813070 0.221379540
0.103213140 0.464073090 0.165085070
0.113689890 0.440108370 0.277387910
0.151435010 0.416751880 0.191900530
0.166931070 0.586105110 0.096199590
0.097859380 0.584402360 0.286782900
0.370109060 0.561637140 0.260120500
0.351849830 0.599096880 0.411073510
0.466401840 0.424138520 0.398993310
0.443157100 0.455009750 0.250275100
0.336262230 0.373736180 0.432494210
0.407220510 0.388687650 0.512007660
0.306598370 0.476776240 0.546479500
0.353746830 0.491822630 0.601727090
0.487166820 0.568496490 0.307451550
0.464803490 0.578955820 0.408302640
0.649335620 0.639983580 0.571240880
0.688234540 0.621019130 0.485824070
0.622127010 0.623738820 0.319260550
0.558334960 0.572468040 0.578099770
0.537417060 0.540001160 0.475458290
0.541990680 0.628128380 0.491052560
0.601553630 0.825715970 0.468307220
0.604857250 0.780813160 0.570235940
0.570422350 0.750963160 0.482960120
0.654096980 0.750956080 0.304199830
0.697886420 0.802266470 0.514631170
0.654559310 0.416304270 0.350891360
0.682615210 0.401011720 0.502649420
0.536240360 0.289212380 0.410622600
0.569857270 0.363710310 0.297786030
0.534981350 0.413464150 0.579841110
0.556439580 0.295199140 0.584019790
0.614112330 0.434587360 0.673960920
0.635959400 0.354804210 0.672478160
0.636607290 0.268290610 0.293369720
0.621402400 0.218568510 0.377303750
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)
0.20829259 0.52809912 0.31358117
0.25948555 0.39710613 0.26660975
0.12956910 0.45727330 0.21528603
0.65390617 0.63874607 0.49827094
0.55795689 0.57977613 0.50533062
0.60258345 0.77516033 0.49729983
0.26197596 0.49029251 0.27197813
0.16152223 0.53658734 0.23319754
0.35334475 0.54070072 0.34891604
0.44141111 0.47489296 0.34620676
0.36766664 0.42326482 0.47279247
0.61410581 0.57475979 0.45273526
0.65069331 0.72519386 0.45302437
0.64353084 0.42158703 0.44766735
0.57803373 0.32043743 0.37632910
0.57279918 0.36506534 0.57104431
0.27389076 0.52046101 0.17223496
0.30203428 0.51193952 0.34200003
0.18571428 0.56291756 0.13884987
0.12641842 0.59755601 0.26219766
0.60840113 0.58332120 0.34354589
0.63436171 0.50005257 0.47528554
0.64752022 0.71329492 0.34262741
0.69791735 0.76752967 0.46933402
0.38779877 0.47761919 0.39029820
0.33819490 0.46038716 0.55861324
0.46137243 0.55584537 0.34822112
0.59792323 0.36961542 0.46538691
0.60794528 0.38475588 0.65657678
0.61225768 0.25676692 0.33758886
0.19662667 0.50014114 0.37258925
0.21624014 0.57902805 0.33720322
0.24897405 0.54372360 0.14328072
0.25398378 0.37380388 0.33216477
0.29108257 0.37778291 0.23968608
0.23266749 0.38081307 0.22137954
0.10321314 0.46407309 0.16508507
0.11368989 0.44010837 0.27738791
0.15143501 0.41675188 0.19190053
0.16693107 0.58610511 0.09619959
0.09785938 0.58440236 0.28678290
0.37010906 0.56163714 0.26012050
0.35184983 0.59909688 0.41107351
0.46640184 0.42413852 0.39899331
0.44315710 0.45500975 0.25027510
0.33626223 0.37373618 0.43249421
0.40722051 0.38868765 0.51200766
0.30659837 0.47677624 0.54647950
0.35374683 0.49182263 0.60172709
0.48716682 0.56849649 0.30745155
0.46480349 0.57895582 0.40830264
0.64933562 0.63998358 0.57124088
0.68823454 0.62101913 0.48582407
0.62212701 0.62373882 0.31926055
0.55833496 0.57246804 0.57809977
0.53741706 0.54000116 0.47545829
0.54199068 0.62812838 0.49105256
0.60155363 0.82571597 0.46830722
0.60485725 0.78081316 0.57023594
0.57042235 0.75096316 0.48296012
0.65409698 0.75095608 0.30419983
0.69788642 0.80226647 0.51463117
0.65455931 0.41630427 0.35089136
0.68261521 0.40101172 0.50264942
0.53624036 0.28921238 0.41062260
0.56985727 0.36371031 0.29778603
0.53498135 0.41346415 0.57984111
0.55643958 0.29519914 0.58401979
0.61411233 0.43458736 0.67396092
0.63595940 0.35480421 0.67247816
0.63660729 0.26829061 0.29336972
0.62140240 0.21856851 0.37730375
position of ions in cartesian coordinates (Angst):
6.24877770 10.56198240 4.70371755
7.78456650 7.94212260 3.99914625
3.88707300 9.14546600 3.22929045
19.61718510 12.77492140 7.47406410
16.73870670 11.59552260 7.57995930
18.07750350 15.50320660 7.45949745
7.85927880 9.80585020 4.07967195
4.84566690 10.73174680 3.49796310
10.60034250 10.81401440 5.23374060
13.24233330 9.49785920 5.19310140
11.02999920 8.46529640 7.09188705
18.42317430 11.49519580 6.79102890
19.52079930 14.50387720 6.79536555
19.30592520 8.43174060 6.71501025
17.34101190 6.40874860 5.64493650
17.18397540 7.30130680 8.56566465
8.21672280 10.40922020 2.58352440
9.06102840 10.23879040 5.13000045
5.57142840 11.25835120 2.08274805
3.79255260 11.95112020 3.93296490
18.25203390 11.66642400 5.15318835
19.03085130 10.00105140 7.12928310
19.42560660 14.26589840 5.13941115
20.93752050 15.35059340 7.04001030
11.63396310 9.55238380 5.85447300
10.14584700 9.20774320 8.37919860
13.84117290 11.11690740 5.22331680
17.93769690 7.39230840 6.98080365
18.23835840 7.69511760 9.84865170
18.36773040 5.13533840 5.06383290
5.89880010 10.00282280 5.58883875
6.48720420 11.58056100 5.05804830
7.46922150 10.87447200 2.14921080
7.61951340 7.47607760 4.98247155
8.73247710 7.55565820 3.59529120
6.98002470 7.61626140 3.32069310
3.09639420 9.28146180 2.47627605
3.41069670 8.80216740 4.16081865
4.54305030 8.33503760 2.87850795
5.00793210 11.72210220 1.44299385
2.93578140 11.68804720 4.30174350
11.10327180 11.23274280 3.90180750
10.55549490 11.98193760 6.16610265
13.99205520 8.48277040 5.98489965
13.29471300 9.10019500 3.75412650
10.08786690 7.47472360 6.48741315
12.21661530 7.77375300 7.68011490
9.19795110 9.53552480 8.19719250
10.61240490 9.83645260 9.02590635
14.61500460 11.36992980 4.61177325
13.94410470 11.57911640 6.12453960
19.48006860 12.79967160 8.56861320
20.64703620 12.42038260 7.28736105
18.66381030 12.47477640 4.78890825
16.75004880 11.44936080 8.67149655
16.12251180 10.80002320 7.13187435
16.25972040 12.56256760 7.36578840
18.04660890 16.51431940 7.02460830
18.14571750 15.61626320 8.55353910
17.11267050 15.01926320 7.24440180
19.62290940 15.01912160 4.56299745
20.93659260 16.04532940 7.71946755
19.63677930 8.32608540 5.26337040
20.47845630 8.02023440 7.53974130
16.08721080 5.78424760 6.15933900
17.09571810 7.27420620 4.46679045
16.04944050 8.26928300 8.69761665
16.69318740 5.90398280 8.76029685
18.42336990 8.69174720 10.10941380
19.07878200 7.09608420 10.08717240
19.09821870 5.36581220 4.40054580
18.64207200 4.37137020 5.65955625
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2382
Maximum index for augmentation-charges 1424 (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) : 0.1447026E+04 (-0.4419156E+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 = 14160.05504696
-Hartree energ DENC = -19680.02046026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72519424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00565413
eigenvalues EBANDS = -1102.57788436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.02619464 eV
energy without entropy = 1447.03184876 energy(sigma->0) = 1447.02807935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223266E+04 (-0.1147152E+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 = 14160.05504696
-Hartree energ DENC = -19680.02046026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72519424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05380118
eigenvalues EBANDS = -2325.90360423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.75993009 eV
energy without entropy = 223.70612890 energy(sigma->0) = 223.74199636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5863492E+03 (-0.5831930E+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 = 14160.05504696
-Hartree energ DENC = -19680.02046026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72519424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03793808
eigenvalues EBANDS = -2912.23694950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.58927829 eV
energy without entropy = -362.62721638 energy(sigma->0) = -362.60192432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7063673E+02 (-0.7038560E+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 = 14160.05504696
-Hartree energ DENC = -19680.02046026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72519424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03832524
eigenvalues EBANDS = -2982.87406870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22601033 eV
energy without entropy = -433.26433557 energy(sigma->0) = -433.23878541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1595401E+01 (-0.1592793E+01)
number of electron 183.9999885 magnetization
augmentation part 8.2741435 magnetization
Broyden mixing:
rms(total) = 0.42574E+01 rms(broyden)= 0.42549E+01
rms(prec ) = 0.44173E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -19680.02046026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72519424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03863942
eigenvalues EBANDS = -2984.46978423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82141168 eV
energy without entropy = -434.86005110 energy(sigma->0) = -434.83429149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582904E+02 (-0.1478009E+02)
number of electron 183.9999907 magnetization
augmentation part 6.3793602 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20108.31270514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99674822
PAW double counting = 10124.29476039 -9978.79494381
entropy T*S EENTRO = 0.05539500
eigenvalues EBANDS = -2530.52838203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99237483 eV
energy without entropy = -389.04776982 energy(sigma->0) = -389.01083982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456914E+01 (-0.1344590E+01)
number of electron 183.9999908 magnetization
augmentation part 6.0915264 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.2847 1.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20250.57179962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16213212
PAW double counting = 15016.27138090 -14871.48417216
entropy T*S EENTRO = 0.03231923
eigenvalues EBANDS = -2392.24207403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.53546100 eV
energy without entropy = -385.56778023 energy(sigma->0) = -385.54623408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1463352E+01 (-0.2429111E+00)
number of electron 183.9999908 magnetization
augmentation part 6.1857192 magnetization
Broyden mixing:
rms(total) = 0.43700E+00 rms(broyden)= 0.43691E+00
rms(prec ) = 0.45676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.2413 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20323.85099156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.15422869
PAW double counting = 17222.24019123 -17077.66250144
entropy T*S EENTRO = 0.04175177
eigenvalues EBANDS = -2321.29153989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07210865 eV
energy without entropy = -384.11386042 energy(sigma->0) = -384.08602591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5322173E+00 (-0.1871178E+00)
number of electron 183.9999908 magnetization
augmentation part 6.1606264 magnetization
Broyden mixing:
rms(total) = 0.14315E+00 rms(broyden)= 0.14299E+00
rms(prec ) = 0.16145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.2913 1.0791 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20404.50776287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24872716
PAW double counting = 18872.66898503 -18728.38764211
entropy T*S EENTRO = 0.02646360
eigenvalues EBANDS = -2243.88541469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53989133 eV
energy without entropy = -383.56635493 energy(sigma->0) = -383.54871253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9750978E-01 (-0.1793054E-01)
number of electron 183.9999907 magnetization
augmentation part 6.1509151 magnetization
Broyden mixing:
rms(total) = 0.93626E-01 rms(broyden)= 0.93583E-01
rms(prec ) = 0.11039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.2845 1.2026 0.9456 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20422.45950298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76435544
PAW double counting = 18980.02670217 -18835.72505933
entropy T*S EENTRO = 0.04460300
eigenvalues EBANDS = -2226.39023240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44238155 eV
energy without entropy = -383.48698455 energy(sigma->0) = -383.45724922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3649509E-01 (-0.9803013E-02)
number of electron 183.9999908 magnetization
augmentation part 6.1487874 magnetization
Broyden mixing:
rms(total) = 0.64218E-01 rms(broyden)= 0.64118E-01
rms(prec ) = 0.79823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
2.2233 1.5085 1.0183 1.0183 0.8100 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20437.20775352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05058895
PAW double counting = 18999.69471772 -18855.34446712
entropy T*S EENTRO = 0.04954748
eigenvalues EBANDS = -2211.94527253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40588646 eV
energy without entropy = -383.45543394 energy(sigma->0) = -383.42240229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1542883E-01 (-0.2379895E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1451631 magnetization
Broyden mixing:
rms(total) = 0.58412E-01 rms(broyden)= 0.58264E-01
rms(prec ) = 0.72286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.2253 1.5925 1.0184 1.0184 0.9617 0.9617 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20450.29708483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28639827
PAW double counting = 18991.98073542 -18847.59429696
entropy T*S EENTRO = 0.05202293
eigenvalues EBANDS = -2199.11498503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39045763 eV
energy without entropy = -383.44248056 energy(sigma->0) = -383.40779861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8480692E-02 (-0.7115568E-02)
number of electron 183.9999908 magnetization
augmentation part 6.1413921 magnetization
Broyden mixing:
rms(total) = 0.66521E-01 rms(broyden)= 0.66369E-01
rms(prec ) = 0.79550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.1986 2.1986 1.0864 1.0864 0.7677 0.7677 0.5980 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20460.20987534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46385939
PAW double counting = 18991.18777538 -18846.78123807
entropy T*S EENTRO = 0.05152545
eigenvalues EBANDS = -2189.39077630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38197694 eV
energy without entropy = -383.43350239 energy(sigma->0) = -383.39915209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5270816E-02 (-0.1397889E-01)
number of electron 183.9999908 magnetization
augmentation part 6.1447720 magnetization
Broyden mixing:
rms(total) = 0.59873E-01 rms(broyden)= 0.59594E-01
rms(prec ) = 0.70287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.4604 2.4604 1.0714 1.0714 0.9781 0.9781 0.5698 0.5698 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20470.00226467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59381622
PAW double counting = 18971.52590753 -18827.08883864
entropy T*S EENTRO = 0.05285288
eigenvalues EBANDS = -2179.75493201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37670613 eV
energy without entropy = -383.42955900 energy(sigma->0) = -383.39432375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1736640E-02 (-0.5669592E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1416453 magnetization
Broyden mixing:
rms(total) = 0.54878E-01 rms(broyden)= 0.54747E-01
rms(prec ) = 0.63025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.6852 2.6852 1.1150 1.1150 0.9796 0.8646 0.8646 0.3611 0.3611 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20481.23279489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75568811
PAW double counting = 18956.92968895 -18812.47130270
entropy T*S EENTRO = 0.05145007
eigenvalues EBANDS = -2168.70445158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37496949 eV
energy without entropy = -383.42641955 energy(sigma->0) = -383.39211951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2329097E-02 (-0.4997502E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1418050 magnetization
Broyden mixing:
rms(total) = 0.31972E-01 rms(broyden)= 0.31856E-01
rms(prec ) = 0.38053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
3.2657 2.5218 0.9520 0.9520 1.1121 1.1121 1.0198 0.5734 0.5734 0.3176
0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20490.00560744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87568525
PAW double counting = 18947.63240348 -18803.15978920
entropy T*S EENTRO = 0.05055751
eigenvalues EBANDS = -2160.06264254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37264039 eV
energy without entropy = -383.42319790 energy(sigma->0) = -383.38949289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6306943E-02 (-0.5004365E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1402312 magnetization
Broyden mixing:
rms(total) = 0.14650E-01 rms(broyden)= 0.14590E-01
rms(prec ) = 0.19258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
3.8485 2.4825 1.3323 1.3323 1.0214 1.0214 1.0658 0.7162 0.7162 0.5512
0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20498.76306557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96739396
PAW double counting = 18934.27476265 -18789.79461969
entropy T*S EENTRO = 0.04960213
eigenvalues EBANDS = -2151.40977337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37894733 eV
energy without entropy = -383.42854946 energy(sigma->0) = -383.39548137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1268969E-01 (-0.3151765E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1390439 magnetization
Broyden mixing:
rms(total) = 0.70876E-02 rms(broyden)= 0.70522E-02
rms(prec ) = 0.10067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
4.6561 2.4235 2.4235 1.0026 1.0026 1.0738 1.0418 1.0418 0.7068 0.7068
0.5484 0.3257 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20507.89161953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03054795
PAW double counting = 18921.34490235 -18776.86203882
entropy T*S EENTRO = 0.04937371
eigenvalues EBANDS = -2142.35955524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39163702 eV
energy without entropy = -383.44101074 energy(sigma->0) = -383.40809493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1047625E-01 (-0.2357880E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1385196 magnetization
Broyden mixing:
rms(total) = 0.15376E-01 rms(broyden)= 0.15349E-01
rms(prec ) = 0.17291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
5.2649 2.5240 2.5240 1.0868 1.0868 1.1731 1.1115 1.1115 0.7645 0.7645
0.6040 0.6040 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20513.36699661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05436486
PAW double counting = 18917.82866697 -18773.34642451
entropy T*S EENTRO = 0.04930142
eigenvalues EBANDS = -2136.91777795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40211327 eV
energy without entropy = -383.45141469 energy(sigma->0) = -383.41854707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7266564E-02 (-0.8142716E-04)
number of electron 183.9999908 magnetization
augmentation part 6.1387866 magnetization
Broyden mixing:
rms(total) = 0.78035E-02 rms(broyden)= 0.77902E-02
rms(prec ) = 0.87200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
5.3950 2.5249 2.5249 1.9624 1.1640 1.1640 0.9035 0.9035 0.9320 0.9320
0.7199 0.7199 0.5756 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20515.44550819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05141380
PAW double counting = 18920.91704662 -18776.43320982
entropy T*S EENTRO = 0.04941709
eigenvalues EBANDS = -2134.84529190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40937983 eV
energy without entropy = -383.45879692 energy(sigma->0) = -383.42585220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5766223E-02 (-0.3732607E-04)
number of electron 183.9999908 magnetization
augmentation part 6.1390722 magnetization
Broyden mixing:
rms(total) = 0.27587E-02 rms(broyden)= 0.27203E-02
rms(prec ) = 0.34327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
6.3892 3.0877 2.3752 1.9153 1.2121 1.2121 1.0276 1.0276 0.8418 0.8418
0.7439 0.7439 0.7768 0.5796 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20516.33961917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04372869
PAW double counting = 18925.86102732 -18781.37589068
entropy T*S EENTRO = 0.04942327
eigenvalues EBANDS = -2133.95056805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41514605 eV
energy without entropy = -383.46456933 energy(sigma->0) = -383.43162048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3118972E-02 (-0.1531548E-04)
number of electron 183.9999908 magnetization
augmentation part 6.1390256 magnetization
Broyden mixing:
rms(total) = 0.25357E-02 rms(broyden)= 0.25294E-02
rms(prec ) = 0.29990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
6.9361 3.1036 2.2616 1.6847 1.6847 1.1742 1.0881 1.0881 0.8960 0.8960
0.8160 0.8160 0.7277 0.7277 0.5777 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.18538403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04154023
PAW double counting = 18927.16128616 -18782.67596587
entropy T*S EENTRO = 0.04953320
eigenvalues EBANDS = -2133.10602728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41826503 eV
energy without entropy = -383.46779823 energy(sigma->0) = -383.43477609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1670105E-02 (-0.6951217E-05)
number of electron 183.9999908 magnetization
augmentation part 6.1389641 magnetization
Broyden mixing:
rms(total) = 0.23294E-02 rms(broyden)= 0.23259E-02
rms(prec ) = 0.27118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
7.2456 3.3985 2.1992 1.9007 1.9007 1.1998 1.0985 1.0985 0.9048 0.9048
0.9683 0.7952 0.7952 0.7117 0.7117 0.5726 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.50551479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04034740
PAW double counting = 18926.53819616 -18782.05247304
entropy T*S EENTRO = 0.04948025
eigenvalues EBANDS = -2132.78672366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41993513 eV
energy without entropy = -383.46941538 energy(sigma->0) = -383.43642855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2105396E-02 (-0.8127848E-05)
number of electron 183.9999908 magnetization
augmentation part 6.1388801 magnetization
Broyden mixing:
rms(total) = 0.11707E-02 rms(broyden)= 0.11695E-02
rms(prec ) = 0.14096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
7.7062 4.0298 2.3568 2.3568 1.8871 1.3087 1.0933 1.0933 0.9268 0.9268
0.9900 0.9900 0.7846 0.7846 0.7292 0.7292 0.5743 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.68135937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03687847
PAW double counting = 18928.26459935 -18783.77926069
entropy T*S EENTRO = 0.04946065
eigenvalues EBANDS = -2132.60911149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42204053 eV
energy without entropy = -383.47150118 energy(sigma->0) = -383.43852741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1320038E-02 (-0.7504603E-05)
number of electron 183.9999908 magnetization
augmentation part 6.1388147 magnetization
Broyden mixing:
rms(total) = 0.73864E-03 rms(broyden)= 0.73368E-03
rms(prec ) = 0.87414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
8.0315 4.5978 2.5564 2.5564 1.6096 1.6096 1.0653 1.0653 0.9233 0.9233
1.0537 0.9797 0.9797 0.8229 0.8229 0.7234 0.7234 0.5742 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.80109853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03499474
PAW double counting = 18928.81878420 -18784.33355514
entropy T*S EENTRO = 0.04942266
eigenvalues EBANDS = -2132.48866105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42336056 eV
energy without entropy = -383.47278322 energy(sigma->0) = -383.43983478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4537913E-03 (-0.1367424E-05)
number of electron 183.9999908 magnetization
augmentation part 6.1388273 magnetization
Broyden mixing:
rms(total) = 0.73766E-03 rms(broyden)= 0.73548E-03
rms(prec ) = 0.83371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
8.1462 4.7345 2.5921 2.5921 1.6145 1.6145 1.1132 1.1132 0.9508 0.9508
1.0031 1.0031 0.9911 0.8114 0.7786 0.7786 0.7509 0.7509 0.5735 0.3259
0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.82594250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03382301
PAW double counting = 18928.36853026 -18783.88326305
entropy T*S EENTRO = 0.04949007
eigenvalues EBANDS = -2132.46320470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42381436 eV
energy without entropy = -383.47330443 energy(sigma->0) = -383.44031105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1208742E-03 (-0.4392294E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1388281 magnetization
Broyden mixing:
rms(total) = 0.40093E-03 rms(broyden)= 0.40043E-03
rms(prec ) = 0.47736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
8.2868 5.1408 2.6095 2.6095 2.0244 2.0244 1.1182 1.1182 0.9183 0.9183
1.0584 1.0126 1.0126 0.9209 0.9209 0.7670 0.7670 0.7574 0.7574 0.5735
0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.83871778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03368646
PAW double counting = 18928.22671675 -18783.74140432
entropy T*S EENTRO = 0.04946303
eigenvalues EBANDS = -2132.45043193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42393523 eV
energy without entropy = -383.47339826 energy(sigma->0) = -383.44042291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2013336E-03 (-0.6027321E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1388152 magnetization
Broyden mixing:
rms(total) = 0.18119E-03 rms(broyden)= 0.17991E-03
rms(prec ) = 0.23042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
8.5527 5.6624 2.9742 2.4870 2.1061 2.1061 1.1330 1.1330 1.1401 1.1401
0.9305 0.9305 1.0576 1.0576 0.3259 0.3259 0.8198 0.8198 0.7466 0.7466
0.7954 0.7954 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.85994123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03367212
PAW double counting = 18927.95210344 -18783.46685171
entropy T*S EENTRO = 0.04945772
eigenvalues EBANDS = -2132.42932946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42413656 eV
energy without entropy = -383.47359428 energy(sigma->0) = -383.44062247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9673251E-04 (-0.3878296E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1388119 magnetization
Broyden mixing:
rms(total) = 0.18629E-03 rms(broyden)= 0.18580E-03
rms(prec ) = 0.21458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
8.5722 5.8840 3.3030 2.4537 2.3392 1.7205 1.7205 1.1585 1.1585 1.1444
1.1444 0.3259 0.3259 0.9137 0.9137 0.9258 0.9258 0.9134 0.9134 0.7714
0.7714 0.7520 0.7520 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.87504099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03375789
PAW double counting = 18927.71879514 -18783.23358355
entropy T*S EENTRO = 0.04945606
eigenvalues EBANDS = -2132.41437041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42423330 eV
energy without entropy = -383.47368936 energy(sigma->0) = -383.44071865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4352279E-04 (-0.1727643E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1388187 magnetization
Broyden mixing:
rms(total) = 0.15089E-03 rms(broyden)= 0.15073E-03
rms(prec ) = 0.16929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
8.7410 6.1762 3.8639 2.4202 2.4202 2.1129 2.1129 1.1659 1.1659 0.3259
0.3259 1.1287 1.1287 0.9146 0.9146 1.0236 1.0236 1.0198 0.5735 0.8289
0.8289 0.7714 0.7714 0.7829 0.7829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.88426532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03385080
PAW double counting = 18927.70856857 -18783.22336360
entropy T*S EENTRO = 0.04945393
eigenvalues EBANDS = -2132.40527377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42427682 eV
energy without entropy = -383.47373075 energy(sigma->0) = -383.44076146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3138099E-04 (-0.1385431E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1388239 magnetization
Broyden mixing:
rms(total) = 0.84407E-04 rms(broyden)= 0.84022E-04
rms(prec ) = 0.93275E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
8.7592 6.5297 4.1193 2.5658 2.5658 1.9376 1.9376 1.2094 1.2094 1.2208
1.2208 0.3259 0.3259 0.9028 0.9028 1.1184 0.9771 0.9771 0.5735 0.7825
0.7825 0.7562 0.7562 0.9010 0.9010 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.89542975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03385256
PAW double counting = 18927.79766697 -18783.31246188
entropy T*S EENTRO = 0.04945366
eigenvalues EBANDS = -2132.39414232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42430820 eV
energy without entropy = -383.47376186 energy(sigma->0) = -383.44079275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6623661E-05 (-0.5092030E-07)
number of electron 183.9999908 magnetization
augmentation part 6.1388239 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14160.05504696
-Hartree energ DENC = -20517.89646286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03385016
PAW double counting = 18927.80045667 -18783.31525564
entropy T*S EENTRO = 0.04945463
eigenvalues EBANDS = -2132.39311034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42431482 eV
energy without entropy = -383.47376945 energy(sigma->0) = -383.44079970
--------------------------------------------------------------------------------------------------------
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 -57.5599 2 -57.4060 3 -57.9624 4 -57.6610 5 -57.5549
6 -58.0429 7 -93.0550 8 -93.4995 9 -93.0328 10 -92.7686
11 -92.7835 12 -93.1675 13 -93.5869 14 -93.1406 15 -92.8541
16 -92.7968 17 -79.3638 18 -79.7165 19 -80.4202 20 -80.2225
21 -79.5480 22 -79.7990 23 -80.4923 24 -80.2828 25 -71.9967
26 -72.2230 27 -72.2308 28 -71.9427 29 -72.2620 30 -72.3320
31 -41.6868 32 -41.5937 33 -43.3964 34 -41.1966 35 -41.1612
36 -41.2559 37 -41.7683 38 -41.8001 39 -41.7286 40 -44.7426
41 -44.6670 42 -39.7500 43 -39.7186 44 -39.7226 45 -39.7497
46 -39.6913 47 -39.7760 48 -42.8950 49 -42.9514 50 -42.8852
51 -42.9397 52 -41.7922 53 -41.6872 54 -43.6212 55 -41.3740
56 -41.3132 57 -41.4490 58 -41.8250 59 -41.8575 60 -41.7980
61 -44.8334 62 -44.6933 63 -39.9323 64 -39.8319 65 -39.8606
66 -39.8983 67 -39.7252 68 -39.8057 69 -42.7107 70 -42.6126
71 -43.0796 72 -43.1696
E-fermi : -5.2075 XC(G=0): -1.0358 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0501 2.00000
2 -24.9915 2.00000
3 -24.4933 2.00000
4 -24.4369 2.00000
5 -24.1710 2.00000
6 -24.0555 2.00000
7 -23.6624 2.00000
8 -23.5343 2.00000
9 -20.5430 2.00000
10 -20.5254 2.00000
11 -20.3275 2.00000
12 -20.2292 2.00000
13 -19.5621 2.00000
14 -19.5041 2.00000
15 -17.3031 2.00000
16 -17.2207 2.00000
17 -16.8160 2.00000
18 -16.6944 2.00000
19 -16.4036 2.00000
20 -16.2629 2.00000
21 -13.7132 2.00000
22 -13.5796 2.00000
23 -13.3718 2.00000
24 -13.2292 2.00000
25 -12.8131 2.00000
26 -12.7537 2.00000
27 -12.5325 2.00000
28 -12.4820 2.00000
29 -12.2923 2.00000
30 -12.1246 2.00000
31 -11.7412 2.00000
32 -11.6092 2.00000
33 -11.5109 2.00000
34 -11.3166 2.00000
35 -11.2782 2.00000
36 -11.1420 2.00000
37 -10.5682 2.00000
38 -10.5330 2.00000
39 -10.2674 2.00000
40 -10.1729 2.00000
41 -10.0118 2.00000
42 -9.9206 2.00000
43 -9.8450 2.00000
44 -9.7794 2.00000
45 -9.6480 2.00000
46 -9.6316 2.00000
47 -9.5517 2.00000
48 -9.4910 2.00000
49 -9.4416 2.00000
50 -9.3581 2.00000
51 -9.2829 2.00000
52 -9.1944 2.00000
53 -9.1368 2.00000
54 -9.0793 2.00000
55 -9.0627 2.00000
56 -8.9381 2.00000
57 -8.7904 2.00000
58 -8.7091 2.00000
59 -8.6291 2.00000
60 -8.6235 2.00000
61 -8.4971 2.00000
62 -8.4547 2.00000
63 -8.2463 2.00000
64 -8.1999 2.00000
65 -8.0847 2.00000
66 -8.0514 2.00000
67 -7.9214 2.00000
68 -7.9008 2.00000
69 -7.8490 2.00000
70 -7.7924 2.00000
71 -7.5432 2.00000
72 -7.4801 2.00000
73 -7.4539 2.00000
74 -7.3492 2.00000
75 -7.2100 2.00000
76 -7.1183 2.00000
77 -7.0809 2.00000
78 -7.0125 2.00000
79 -6.8880 2.00000
80 -6.8285 2.00000
81 -6.7932 2.00000
82 -6.7221 2.00000
83 -6.6911 2.00000
84 -6.5633 2.00000
85 -6.1095 2.00000
86 -6.0435 2.00000
87 -5.9380 2.00000
88 -5.8913 2.00001
89 -5.4219 2.06216
90 -5.3962 2.03646
91 -5.3726 1.99254
92 -5.3445 1.90882
93 -0.8415 -0.00000
94 -0.7564 -0.00000
95 -0.4133 -0.00000
96 -0.3350 -0.00000
97 -0.2113 -0.00000
98 -0.1187 -0.00000
99 -0.0537 -0.00000
100 -0.0301 -0.00000
101 0.1528 0.00000
102 0.2377 0.00000
103 0.2748 0.00000
104 0.3315 0.00000
105 0.3820 0.00000
106 0.3930 0.00000
107 0.5124 0.00000
108 0.5201 0.00000
109 0.5431 0.00000
110 0.6114 0.00000
111 0.6286 0.00000
112 0.6499 0.00000
113 0.6778 0.00000
114 0.6996 0.00000
115 0.7506 0.00000
116 0.7696 0.00000
117 0.7986 0.00000
118 0.8137 0.00000
119 0.8345 0.00000
120 0.8504 0.00000
121 0.9019 0.00000
122 0.9175 0.00000
123 0.9308 0.00000
124 1.0420 0.00000
125 1.0625 0.00000
126 1.0790 0.00000
127 1.0912 0.00000
128 1.1167 0.00000
129 1.1710 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.106 0.201 -0.043 0.016 0.031 -0.007
-3.079 1.333 -0.080 -0.159 0.039 -0.009 -0.017 0.004
0.106 -0.080 1.591 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.159 0.000 1.588 0.003 -0.003 0.131 -0.002
-0.043 0.039 -0.006 0.003 1.603 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4981.61311 3839.96094 5338.46832 627.69992 -447.27190 1332.84533
Hartree 6973.88737 5967.05316 7576.96042 532.88582 -379.22348 1295.15685
E(xc) -723.66921 -723.89999 -723.78265 0.23348 -0.26248 -0.12914
Local -13946.98452-11795.97529-14883.95049 -1154.14997 805.68786 -2631.78238
n-local -64.91536 -62.13462 -63.80946 -0.10797 -0.20819 -1.51431
augment 10.94467 10.12919 10.05280 -0.28337 1.44463 -0.00190
Kinetic 2745.11605 2739.50575 2722.62336 -5.38143 18.85913 5.74222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2451283 -12.5981157 -10.6749572 0.8964810 -0.9744277 0.3166628
in kB -2.0018544 -2.2427128 -1.9003527 0.1595913 -0.1734673 0.0563722
external PRESSURE = -2.0483066 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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0.137E+02 -.643E+01 -.818E+02 -.136E+02 0.569E+01 0.871E+02 -.233E-03 0.728E+00 -.531E+01 0.958E-05 -.116E-04 0.409E-04
0.428E+02 0.274E+02 0.352E+01 -.459E+02 -.313E+02 -.563E+01 0.302E+01 0.391E+01 0.219E+01 -.742E-05 -.366E-04 -.309E-04
0.428E+02 -.634E+02 -.851E+01 -.452E+02 0.681E+02 0.748E+01 0.236E+01 -.468E+01 0.103E+01 -.120E-04 0.126E-04 -.829E-05
0.117E+02 -.816E+02 0.140E+02 -.119E+02 0.866E+02 -.161E+02 0.208E+00 -.494E+01 0.210E+01 -.505E-06 -.368E-04 0.201E-04
0.421E+01 -.354E+02 -.732E+02 -.395E+01 0.360E+02 0.785E+02 -.257E+00 -.571E+00 -.531E+01 -.643E-06 -.194E-04 0.356E-04
0.622E+02 -.143E+02 -.565E+00 -.669E+02 0.120E+02 -.498E+00 0.476E+01 0.232E+01 0.104E+01 0.259E-05 -.240E-04 0.133E-04
-.318E+02 -.891E+02 0.875E+02 0.335E+02 0.955E+02 -.927E+02 -.170E+01 -.636E+01 0.514E+01 0.695E-05 -.315E-04 -.319E-04
-.358E+02 -.895E+02 -.717E+02 0.360E+02 0.954E+02 0.773E+02 -.240E+00 -.593E+01 -.570E+01 -.946E-05 -.734E-04 -.238E-04
-.459E+02 0.151E+02 0.514E+02 0.467E+02 -.153E+02 -.544E+02 -.694E+00 0.166E+00 0.300E+01 -.121E-04 -.283E-04 0.266E-04
-.709E+02 0.260E+02 -.192E+02 0.733E+02 -.268E+02 0.209E+02 -.243E+01 0.840E+00 -.172E+01 -.434E-04 -.259E-04 -.229E-04
0.373E+02 0.433E+02 -.678E+00 -.399E+02 -.446E+02 0.167E+01 0.262E+01 0.130E+01 -.103E+01 0.571E-04 0.180E-04 0.233E-05
0.693E+01 0.697E+00 0.519E+02 -.749E+01 0.120E+01 -.545E+02 0.551E+00 -.184E+01 0.250E+01 0.365E-04 -.143E-04 0.389E-04
0.378E+02 -.237E+01 -.278E+02 -.401E+02 0.427E+01 0.280E+02 0.233E+01 -.195E+01 -.294E+00 0.696E-04 -.251E-04 -.260E-04
0.178E+02 0.572E+02 -.251E+02 -.189E+02 -.600E+02 0.254E+02 0.104E+01 0.286E+01 -.440E+00 0.558E-04 0.364E-04 -.554E-04
-.263E+02 -.554E+02 -.561E+02 0.271E+02 0.605E+02 0.575E+02 -.110E+01 -.623E+01 -.170E+01 0.792E-06 -.305E-04 -.452E-04
-.728E+02 0.548E+02 -.456E+02 0.765E+02 -.575E+02 0.467E+02 -.494E+01 0.359E+01 -.149E+01 -.173E-04 0.146E-04 -.631E-04
-.698E+02 0.107E+02 0.652E+02 0.751E+02 -.911E+01 -.702E+02 -.518E+01 -.164E+01 0.486E+01 -.329E-04 0.372E-04 0.677E-04
-.341E+02 0.845E+02 -.322E+02 0.362E+02 -.906E+02 0.368E+02 -.195E+01 0.570E+01 -.435E+01 -.142E-04 0.991E-04 -.372E-05
-----------------------------------------------------------------------------------------------
0.382E+02 -.589E+02 -.339E+02 -.149E-12 0.426E-13 -.632E-12 -.382E+02 0.589E+02 0.339E+02 0.210E-02 -.108E-02 -.219E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24878 10.56198 4.70372 0.042514 -0.004639 0.032290
7.78457 7.94212 3.99915 -0.002409 -0.009581 0.004427
3.88707 9.14547 3.22929 -0.009757 0.007514 -0.004410
19.61719 12.77492 7.47406 0.003252 0.024617 0.007752
16.73871 11.59552 7.57996 -0.058031 -0.032128 0.020031
18.07750 15.50321 7.45950 0.020670 -0.000977 0.008751
7.85928 9.80585 4.07967 -0.062283 -0.038313 0.026905
4.84567 10.73175 3.49796 -0.015282 0.017279 -0.001944
10.60034 10.81401 5.23374 -0.012099 0.124204 0.037382
13.24233 9.49786 5.19310 -0.008480 0.033265 -0.096348
11.03000 8.46530 7.09189 -0.035911 -0.132962 0.104239
18.42317 11.49520 6.79103 -0.004180 -0.049687 -0.004781
19.52080 14.50388 6.79537 0.015980 0.023105 -0.004926
19.30593 8.43174 6.71501 -0.036616 0.020842 0.087282
17.34101 6.40875 5.64494 0.099935 -0.104593 0.178284
17.18398 7.30131 8.56566 -0.154344 -0.016650 -0.095959
8.21672 10.40922 2.58352 -0.029306 0.099239 -0.036750
9.06103 10.23879 5.13000 -0.116388 -0.057301 -0.016352
5.57143 11.25835 2.08275 -0.013593 0.013328 0.000159
3.79255 11.95112 3.93296 -0.016902 -0.026508 -0.017575
18.25203 11.66642 5.15319 0.004626 -0.077085 0.015453
19.03085 10.00105 7.12928 -0.005844 -0.076658 -0.028634
19.42561 14.26590 5.13941 -0.062243 -0.042854 0.050107
20.93752 15.35059 7.04001 -0.021909 0.100744 0.092846
11.63396 9.55238 5.85447 -0.013084 -0.055992 -0.003028
10.14585 9.20774 8.37920 -0.078423 -0.033733 -0.154409
13.84117 11.11691 5.22332 0.104074 0.025716 0.058472
17.93770 7.39231 6.98080 -0.050075 -0.060325 -0.175576
18.23836 7.69512 9.84865 1.661666 0.290371 1.032841
18.36773 5.13534 5.06383 -0.371682 0.522852 -0.095953
5.89880 10.00282 5.58884 0.008974 -0.010815 -0.010337
6.48720 11.58056 5.05805 0.008272 0.013950 -0.009191
7.46922 10.87447 2.14921 0.051468 -0.067044 0.025189
7.61951 7.47608 4.98247 0.010895 0.026703 -0.012206
8.73248 7.55566 3.59529 0.004528 -0.030049 0.006062
6.98002 7.61626 3.32069 0.018699 -0.005265 0.020762
3.09639 9.28146 2.47628 -0.021105 0.001604 -0.015241
3.41070 8.80217 4.16082 -0.006372 -0.005888 0.011842
4.54305 8.33504 2.87851 0.020705 0.007814 0.000097
5.00793 11.72210 1.44299 0.012194 0.001292 -0.002551
2.93578 11.68805 4.30174 -0.014367 0.014763 0.002260
11.10327 11.23274 3.90181 0.008687 0.013793 -0.080495
10.55549 11.98194 6.16610 0.003465 -0.040559 -0.020896
13.99206 8.48277 5.98490 0.072284 -0.082379 0.081572
13.29471 9.10020 3.75413 -0.037325 -0.010961 -0.015733
10.08787 7.47472 6.48741 0.033178 0.043316 0.017551
12.21662 7.77375 7.68011 -0.048582 0.053784 -0.033236
9.19795 9.53552 8.19719 0.038114 -0.032088 0.008919
10.61240 9.83645 9.02591 0.074409 0.056716 0.070636
14.61500 11.36993 4.61177 0.017388 0.025374 -0.046380
13.94410 11.57912 6.12454 0.024843 0.038277 0.022968
19.48007 12.79967 8.56861 0.067319 0.031286 0.019526
20.64704 12.42038 7.28736 -0.036708 -0.015299 0.018057
18.66381 12.47478 4.78891 0.032964 0.087409 -0.011870
16.75005 11.44936 8.67150 0.032607 -0.013549 -0.060715
16.12251 10.80002 7.13187 -0.084924 0.035645 0.067299
16.25972 12.56257 7.36579 -0.033257 0.008364 0.004769
18.04661 16.51432 7.02461 0.008929 -0.011662 -0.024295
18.14572 15.61626 8.55354 0.011468 -0.008985 0.000104
17.11267 15.01926 7.24440 0.026364 -0.014359 -0.023407
19.62291 15.01912 4.56300 0.022332 0.062750 -0.038467
20.93659 16.04533 7.71947 -0.001262 -0.087907 -0.088493
19.63678 8.32609 5.26337 0.033828 -0.007800 -0.042342
20.47846 8.02023 7.53974 -0.000685 -0.032773 -0.023620
16.08721 5.78425 6.15934 0.010825 -0.000164 -0.033571
17.09572 7.27421 4.46679 -0.015058 0.056049 -0.108859
16.04944 8.26928 8.69762 0.033666 -0.041552 -0.087787
16.69319 5.90398 8.76030 0.019298 0.016991 -0.058479
18.42337 8.69175 10.10941 -0.202884 -1.135944 -0.313020
19.07878 7.09608 10.08717 -1.254966 0.920853 -0.388362
19.09822 5.36581 4.40055 0.147267 0.001253 -0.116961
18.64207 4.37137 5.65956 0.128648 -0.346033 0.268325
-----------------------------------------------------------------------------------
total drift: -0.009742 -0.049584 -0.006482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4243148240 eV
energy without entropy= -383.4737694542 energy(sigma->0) = -383.44079970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.672 1.506 0.017 2.196
6 0.671 1.502 0.017 2.191
7 0.667 0.960 0.334 1.961
8 0.673 0.959 0.318 1.950
9 0.678 0.965 0.270 1.912
10 0.680 0.989 0.240 1.909
11 0.679 0.979 0.234 1.892
12 0.667 0.963 0.337 1.966
13 0.672 0.957 0.317 1.946
14 0.673 0.963 0.273 1.910
15 0.678 0.977 0.232 1.888
16 0.680 0.983 0.242 1.905
17 1.243 2.950 0.010 4.203
18 1.236 2.973 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.243 2.950 0.010 4.204
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.204
24 1.245 2.941 0.010 4.197
25 0.974 2.199 0.006 3.179
26 0.965 2.231 0.014 3.210
27 0.967 2.231 0.014 3.212
28 0.975 2.192 0.006 3.173
29 0.959 2.211 0.012 3.182
30 0.964 2.237 0.014 3.216
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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.153 0.004 0.000 0.157
70 0.151 0.003 0.000 0.154
71 0.162 0.004 0.000 0.166
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.09 55.75 3.03 91.88
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 686.069
User time (sec): 617.855
System time (sec): 68.214
Elapsed time (sec): 688.121
Maximum memory used (kb): 1305132.
Average memory used (kb): N/A
Minor page faults: 373115
Major page faults: 0
Voluntary context switches: 12685