iterations/neb0_image03_iter67_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 12:00:42
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 1.88
2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.639 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.504- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 43 1.49 42 1.49 18 1.65 25 1.75
10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.614 0.574 0.452- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.644 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.321 0.377- 65 1.49 66 1.50 28 1.73 30 1.73
16 0.573 0.366 0.573- 67 1.50 68 1.50 29 1.70 28 1.79
17 0.274 0.522 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.64
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.67
25 0.388 0.477 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.72
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.79
29 0.609 0.385 0.658- 69 0.99 70 1.00 16 1.70
30 0.612 0.257 0.338- 72 1.02 71 1.03 15 1.73
31 0.196 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 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.467 0.424 0.400- 10 1.50
45 0.443 0.456 0.251- 10 1.49
46 0.336 0.374 0.433- 11 1.49
47 0.407 0.389 0.512- 11 1.48
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.308- 27 1.02
51 0.466 0.579 0.411- 27 1.02
52 0.649 0.640 0.572- 4 1.10
53 0.688 0.620 0.486- 4 1.10
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.576- 5 1.10
56 0.536 0.541 0.474- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.468- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.50
67 0.535 0.414 0.579- 16 1.50
68 0.556 0.295 0.584- 16 1.50
69 0.614 0.432 0.673- 29 0.99
70 0.635 0.356 0.672- 29 1.00
71 0.637 0.268 0.294- 30 1.03
72 0.622 0.219 0.379- 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)
0.208174410 0.528146320 0.313788300
0.259542320 0.397353790 0.266151130
0.129490960 0.457207990 0.215248160
0.653483230 0.638536090 0.498456410
0.557273270 0.579809100 0.503702690
0.602637400 0.775006390 0.497709800
0.261688540 0.490485920 0.271972870
0.161326280 0.536668700 0.233135060
0.353145140 0.540841840 0.348775750
0.441651000 0.475203900 0.346770760
0.367518040 0.422846290 0.473105950
0.613809230 0.574206500 0.452220880
0.650566210 0.724939840 0.453309000
0.643526090 0.421503790 0.447991670
0.578165350 0.320509870 0.377278220
0.573493870 0.365580020 0.573018250
0.274035940 0.521815130 0.172996410
0.301760690 0.511688080 0.342338330
0.185625830 0.562841570 0.138833300
0.126142700 0.597559010 0.261421800
0.609184140 0.582861880 0.342695290
0.633840490 0.499588570 0.475090100
0.646942090 0.713440510 0.342818250
0.697827170 0.766928070 0.469336760
0.387708070 0.477417500 0.390171630
0.338276640 0.460748420 0.558200620
0.462419300 0.555849040 0.350492760
0.597822970 0.369107600 0.464302290
0.608687600 0.384971530 0.657988180
0.612442540 0.257107470 0.338404700
0.196460870 0.499926010 0.372533240
0.216042670 0.579107620 0.337431630
0.248850680 0.543830420 0.143301400
0.254144500 0.374280010 0.331772510
0.291147940 0.378050920 0.239341290
0.232740450 0.380823830 0.221176880
0.103059040 0.463827510 0.165028620
0.113725790 0.439846700 0.277430470
0.151591470 0.416942140 0.191817760
0.166948080 0.586000760 0.095934320
0.097618210 0.584793350 0.286557390
0.369919430 0.561343180 0.259215630
0.351867120 0.599103110 0.410529070
0.466500570 0.423723330 0.400092200
0.443409340 0.456054380 0.250635430
0.336230610 0.374000240 0.432508220
0.407015370 0.388988830 0.511848450
0.306564420 0.476970670 0.546636120
0.353951900 0.491675870 0.601787410
0.487225940 0.569274010 0.307651000
0.466416580 0.578827140 0.410519370
0.649243140 0.639847900 0.571508560
0.687669670 0.620277350 0.486033840
0.622431750 0.624066720 0.319352950
0.557749550 0.571636450 0.576209450
0.536158400 0.540941620 0.473594850
0.541779830 0.628652470 0.490490210
0.601667460 0.825483830 0.468443820
0.604828800 0.780602740 0.570642180
0.570555330 0.750788000 0.482974180
0.654060280 0.750932540 0.304599610
0.697966060 0.801847730 0.514550330
0.654732840 0.416197590 0.350581830
0.682563560 0.400807110 0.502276540
0.536392060 0.288737780 0.410209490
0.569961300 0.363496210 0.297275870
0.535378140 0.413834650 0.578895230
0.556389620 0.295492990 0.583590820
0.614394530 0.432350090 0.673358170
0.634977210 0.356258180 0.671696840
0.637252430 0.268268330 0.293539550
0.621887510 0.218621720 0.378510030
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)
0.20817441 0.52814632 0.31378830
0.25954232 0.39735379 0.26615113
0.12949096 0.45720799 0.21524816
0.65348323 0.63853609 0.49845641
0.55727327 0.57980910 0.50370269
0.60263740 0.77500639 0.49770980
0.26168854 0.49048592 0.27197287
0.16132628 0.53666870 0.23313506
0.35314514 0.54084184 0.34877575
0.44165100 0.47520390 0.34677076
0.36751804 0.42284629 0.47310595
0.61380923 0.57420650 0.45222088
0.65056621 0.72493984 0.45330900
0.64352609 0.42150379 0.44799167
0.57816535 0.32050987 0.37727822
0.57349387 0.36558002 0.57301825
0.27403594 0.52181513 0.17299641
0.30176069 0.51168808 0.34233833
0.18562583 0.56284157 0.13883330
0.12614270 0.59755901 0.26142180
0.60918414 0.58286188 0.34269529
0.63384049 0.49958857 0.47509010
0.64694209 0.71344051 0.34281825
0.69782717 0.76692807 0.46933676
0.38770807 0.47741750 0.39017163
0.33827664 0.46074842 0.55820062
0.46241930 0.55584904 0.35049276
0.59782297 0.36910760 0.46430229
0.60868760 0.38497153 0.65798818
0.61244254 0.25710747 0.33840470
0.19646087 0.49992601 0.37253324
0.21604267 0.57910762 0.33743163
0.24885068 0.54383042 0.14330140
0.25414450 0.37428001 0.33177251
0.29114794 0.37805092 0.23934129
0.23274045 0.38082383 0.22117688
0.10305904 0.46382751 0.16502862
0.11372579 0.43984670 0.27743047
0.15159147 0.41694214 0.19181776
0.16694808 0.58600076 0.09593432
0.09761821 0.58479335 0.28655739
0.36991943 0.56134318 0.25921563
0.35186712 0.59910311 0.41052907
0.46650057 0.42372333 0.40009220
0.44340934 0.45605438 0.25063543
0.33623061 0.37400024 0.43250822
0.40701537 0.38898883 0.51184845
0.30656442 0.47697067 0.54663612
0.35395190 0.49167587 0.60178741
0.48722594 0.56927401 0.30765100
0.46641658 0.57882714 0.41051937
0.64924314 0.63984790 0.57150856
0.68766967 0.62027735 0.48603384
0.62243175 0.62406672 0.31935295
0.55774955 0.57163645 0.57620945
0.53615840 0.54094162 0.47359485
0.54177983 0.62865247 0.49049021
0.60166746 0.82548383 0.46844382
0.60482880 0.78060274 0.57064218
0.57055533 0.75078800 0.48297418
0.65406028 0.75093254 0.30459961
0.69796606 0.80184773 0.51455033
0.65473284 0.41619759 0.35058183
0.68256356 0.40080711 0.50227654
0.53639206 0.28873778 0.41020949
0.56996130 0.36349621 0.29727587
0.53537814 0.41383465 0.57889523
0.55638962 0.29549299 0.58359082
0.61439453 0.43235009 0.67335817
0.63497721 0.35625818 0.67169684
0.63725243 0.26826833 0.29353955
0.62188751 0.21862172 0.37851003
position of ions in cartesian coordinates (Angst):
6.24523230 10.56292640 4.70682450
7.78626960 7.94707580 3.99226695
3.88472880 9.14415980 3.22872240
19.60449690 12.77072180 7.47684615
16.71819810 11.59618200 7.55554035
18.07912200 15.50012780 7.46564700
7.85065620 9.80971840 4.07959305
4.83978840 10.73337400 3.49702590
10.59435420 10.81683680 5.23163625
13.24953000 9.50407800 5.20156140
11.02554120 8.45692580 7.09658925
18.41427690 11.48413000 6.78331320
19.51698630 14.49879680 6.79963500
19.30578270 8.43007580 6.71987505
17.34496050 6.41019740 5.65917330
17.20481610 7.31160040 8.59527375
8.22107820 10.43630260 2.59494615
9.05282070 10.23376160 5.13507495
5.56877490 11.25683140 2.08249950
3.78428100 11.95118020 3.92132700
18.27552420 11.65723760 5.14042935
19.01521470 9.99177140 7.12635150
19.40826270 14.26881020 5.14227375
20.93481510 15.33856140 7.04005140
11.63124210 9.54835000 5.85257445
10.14829920 9.21496840 8.37300930
13.87257900 11.11698080 5.25739140
17.93468910 7.38215200 6.96453435
18.26062800 7.69943060 9.86982270
18.37327620 5.14214940 5.07607050
5.89382610 9.99852020 5.58799860
6.48128010 11.58215240 5.06147445
7.46552040 10.87660840 2.14952100
7.62433500 7.48560020 4.97658765
8.73443820 7.56101840 3.59011935
6.98221350 7.61647660 3.31765320
3.09177120 9.27655020 2.47542930
3.41177370 8.79693400 4.16145705
4.54774410 8.33884280 2.87726640
5.00844240 11.72001520 1.43901480
2.92854630 11.69586700 4.29836085
11.09758290 11.22686360 3.88823445
10.55601360 11.98206220 6.15793605
13.99501710 8.47446660 6.00138300
13.30228020 9.12108760 3.75953145
10.08691830 7.48000480 6.48762330
12.21046110 7.77977660 7.67772675
9.19693260 9.53941340 8.19954180
10.61855700 9.83351740 9.02681115
14.61677820 11.38548020 4.61476500
13.99249740 11.57654280 6.15779055
19.47729420 12.79695800 8.57262840
20.63009010 12.40554700 7.29050760
18.67295250 12.48133440 4.79029425
16.73248650 11.43272900 8.64314175
16.08475200 10.81883240 7.10392275
16.25339490 12.57304940 7.35735315
18.05002380 16.50967660 7.02665730
18.14486400 15.61205480 8.55963270
17.11665990 15.01576000 7.24461270
19.62180840 15.01865080 4.56899415
20.93898180 16.03695460 7.71825495
19.64198520 8.32395180 5.25872745
20.47690680 8.01614220 7.53414810
16.09176180 5.77475560 6.15314235
17.09883900 7.26992420 4.45913805
16.06134420 8.27669300 8.68342845
16.69168860 5.90985980 8.75386230
18.43183590 8.64700180 10.10037255
19.04931630 7.12516360 10.07545260
19.11757290 5.36536660 4.40309325
18.65662530 4.37243440 5.67765045
--------------------------------------------------------------------------------------------------------
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 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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 2400
Maximum index for augmentation-charges 1422 (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) : 0.1449403E+04 (-0.4420050E+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 = 14171.27098666
-Hartree energ DENC = -19688.12929238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85703323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00470484
eigenvalues EBANDS = -1103.44092818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.40304667 eV
energy without entropy = 1449.40775151 energy(sigma->0) = 1449.40461495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224725E+04 (-0.1148948E+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 = 14171.27098666
-Hartree energ DENC = -19688.12929238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85703323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03609348
eigenvalues EBANDS = -2328.20634405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.67842911 eV
energy without entropy = 224.64233564 energy(sigma->0) = 224.66639796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872586E+03 (-0.5837039E+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 = 14171.27098666
-Hartree energ DENC = -19688.12929238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85703323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02314768
eigenvalues EBANDS = -2915.45203745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.58021008 eV
energy without entropy = -362.60335776 energy(sigma->0) = -362.58792597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7093068E+02 (-0.7068352E+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 = 14171.27098666
-Hartree energ DENC = -19688.12929238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85703323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03865019
eigenvalues EBANDS = -2986.39822477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51089489 eV
energy without entropy = -433.54954508 energy(sigma->0) = -433.52377828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586722E+01 (-0.1584331E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2931689 magnetization
Broyden mixing:
rms(total) = 0.42660E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -19688.12929238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85703323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03896074
eigenvalues EBANDS = -2987.98525705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09761662 eV
energy without entropy = -435.13657736 energy(sigma->0) = -435.11060353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4605893E+02 (-0.1483370E+02)
number of electron 183.9999974 magnetization
augmentation part 6.3977459 magnetization
Broyden mixing:
rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01
rms(prec ) = 0.21200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20117.28266984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19252962
PAW double counting = 10127.68405908 -9982.20110813
entropy T*S EENTRO = 0.03800900
eigenvalues EBANDS = -2532.98220030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03868832 eV
energy without entropy = -389.07669732 energy(sigma->0) = -389.05135798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3481598E+01 (-0.1339220E+01)
number of electron 183.9999974 magnetization
augmentation part 6.1047346 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20260.45450071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42249744
PAW double counting = 15030.53606994 -14885.77947734
entropy T*S EENTRO = 0.02537980
eigenvalues EBANDS = -2393.81975208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55709069 eV
energy without entropy = -385.58247050 energy(sigma->0) = -385.56555063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475381E+01 (-0.2125553E+00)
number of electron 183.9999974 magnetization
augmentation part 6.1998683 magnetization
Broyden mixing:
rms(total) = 0.42953E+00 rms(broyden)= 0.42947E+00
rms(prec ) = 0.44853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2751 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20333.74800908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40207867
PAW double counting = 17246.63805309 -17102.09352526
entropy T*S EENTRO = 0.03320686
eigenvalues EBANDS = -2322.82620673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08171019 eV
energy without entropy = -384.11491705 energy(sigma->0) = -384.09277914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5642957E+00 (-0.9439671E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1718768 magnetization
Broyden mixing:
rms(total) = 0.11734E+00 rms(broyden)= 0.11723E+00
rms(prec ) = 0.13751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
2.2827 1.1551 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20417.17094627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60689357
PAW double counting = 18932.75712007 -18788.52045559
entropy T*S EENTRO = 0.02911362
eigenvalues EBANDS = -2242.73183216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51741450 eV
energy without entropy = -383.54652813 energy(sigma->0) = -383.52711904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4610942E-01 (-0.4795741E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1639321 magnetization
Broyden mixing:
rms(total) = 0.94858E-01 rms(broyden)= 0.94687E-01
rms(prec ) = 0.11131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
2.3071 1.1611 0.9286 0.8208 0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20435.90025334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07138906
PAW double counting = 18987.68340573 -18843.40933455
entropy T*S EENTRO = 0.03097096
eigenvalues EBANDS = -2224.46017521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47130508 eV
energy without entropy = -383.50227605 energy(sigma->0) = -383.48162874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3756707E-01 (-0.7899680E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1612897 magnetization
Broyden mixing:
rms(total) = 0.59935E-01 rms(broyden)= 0.59893E-01
rms(prec ) = 0.76698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
2.1783 1.6820 1.0605 1.0605 0.7510 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20444.74085415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27045296
PAW double counting = 19016.12707457 -18871.83022514
entropy T*S EENTRO = 0.03823308
eigenvalues EBANDS = -2215.81111160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43373802 eV
energy without entropy = -383.47197110 energy(sigma->0) = -383.44648238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2523671E-01 (-0.3633174E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1591533 magnetization
Broyden mixing:
rms(total) = 0.40406E-01 rms(broyden)= 0.40363E-01
rms(prec ) = 0.55608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.3551 2.3551 1.1207 1.1207 0.9179 0.6619 0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20463.40400920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58017912
PAW double counting = 19003.27827968 -18858.91677351
entropy T*S EENTRO = 0.03678780
eigenvalues EBANDS = -2197.49565746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40850131 eV
energy without entropy = -383.44528911 energy(sigma->0) = -383.42076391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1173187E-01 (-0.1770153E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1582997 magnetization
Broyden mixing:
rms(total) = 0.56638E-01 rms(broyden)= 0.56511E-01
rms(prec ) = 0.65923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.3759 2.3759 1.0983 1.0983 0.8327 0.7205 0.7205 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20482.81008784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89551956
PAW double counting = 18993.76328493 -18849.35340761
entropy T*S EENTRO = 0.03941763
eigenvalues EBANDS = -2178.44418836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39676944 eV
energy without entropy = -383.43618706 energy(sigma->0) = -383.40990865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3165182E-02 (-0.1039893E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1562074 magnetization
Broyden mixing:
rms(total) = 0.24434E-01 rms(broyden)= 0.24292E-01
rms(prec ) = 0.35281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.6874 2.6874 1.0955 1.0955 0.9341 0.9341 0.6606 0.6606 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20485.65328205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93592959
PAW double counting = 18988.28967181 -18843.87814824
entropy T*S EENTRO = 0.03799445
eigenvalues EBANDS = -2175.63846209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39360426 eV
energy without entropy = -383.43159871 energy(sigma->0) = -383.40626908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3071740E-02 (-0.3078314E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1533343 magnetization
Broyden mixing:
rms(total) = 0.40585E-01 rms(broyden)= 0.40462E-01
rms(prec ) = 0.47770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
3.1505 2.5578 1.1265 1.1265 0.9443 0.9443 0.7332 0.7332 0.4177 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20500.32362244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13455595
PAW double counting = 18967.05182326 -18822.61565453
entropy T*S EENTRO = 0.03752279
eigenvalues EBANDS = -2161.19399329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39667600 eV
energy without entropy = -383.43419879 energy(sigma->0) = -383.40918359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2516535E-02 (-0.2796249E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1537768 magnetization
Broyden mixing:
rms(total) = 0.15462E-01 rms(broyden)= 0.15287E-01
rms(prec ) = 0.20964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
3.4872 2.4828 1.2273 1.2273 1.1020 0.9547 0.9547 0.7157 0.7157 0.3832
0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20506.95677064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20225364
PAW double counting = 18956.32324760 -18811.88003596
entropy T*S EENTRO = 0.03816389
eigenvalues EBANDS = -2154.63874332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39919253 eV
energy without entropy = -383.43735642 energy(sigma->0) = -383.41191383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9342730E-02 (-0.3044325E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1530474 magnetization
Broyden mixing:
rms(total) = 0.92241E-02 rms(broyden)= 0.92111E-02
rms(prec ) = 0.13547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
4.2674 2.4216 2.1199 1.1140 1.1140 0.9907 0.9907 0.8921 0.7206 0.7206
0.3817 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20513.90384613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25807143
PAW double counting = 18946.86023574 -18802.41552515
entropy T*S EENTRO = 0.03739709
eigenvalues EBANDS = -2147.75756050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40853526 eV
energy without entropy = -383.44593236 energy(sigma->0) = -383.42100096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1305052E-01 (-0.3266888E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1526159 magnetization
Broyden mixing:
rms(total) = 0.71439E-02 rms(broyden)= 0.71313E-02
rms(prec ) = 0.91019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
5.4871 2.6187 2.4626 1.2075 1.0171 1.0171 1.0674 1.0674 0.7264 0.7264
0.7599 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20522.52802346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30214814
PAW double counting = 18933.90869091 -18789.46246107
entropy T*S EENTRO = 0.03744987
eigenvalues EBANDS = -2139.19208243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42158578 eV
energy without entropy = -383.45903566 energy(sigma->0) = -383.43406907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8233740E-02 (-0.1330963E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1532314 magnetization
Broyden mixing:
rms(total) = 0.45966E-02 rms(broyden)= 0.45906E-02
rms(prec ) = 0.56455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
5.8015 2.6001 2.5064 1.1728 1.1728 1.1580 1.0306 1.0306 0.7291 0.7291
0.7639 0.6624 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20526.22817575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30948313
PAW double counting = 18930.95468457 -18786.50663943
entropy T*S EENTRO = 0.03758291
eigenvalues EBANDS = -2135.50944722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42981952 eV
energy without entropy = -383.46740243 energy(sigma->0) = -383.44234716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4793556E-02 (-0.3699020E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1529143 magnetization
Broyden mixing:
rms(total) = 0.37400E-02 rms(broyden)= 0.37359E-02
rms(prec ) = 0.45187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
6.2218 2.9623 2.4547 1.4195 1.4195 1.2729 0.9376 0.9376 0.9358 0.9358
0.7304 0.7304 0.7825 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20526.98052466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30659242
PAW double counting = 18935.88240930 -18791.43404625
entropy T*S EENTRO = 0.03767994
eigenvalues EBANDS = -2134.75941609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43461308 eV
energy without entropy = -383.47229302 energy(sigma->0) = -383.44717306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5952721E-02 (-0.3197099E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1528629 magnetization
Broyden mixing:
rms(total) = 0.36048E-02 rms(broyden)= 0.36007E-02
rms(prec ) = 0.42058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
7.0189 3.3625 2.2794 2.2794 0.9953 0.9953 1.1533 1.1533 0.7280 0.7280
0.9589 0.9589 0.8448 0.8448 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20527.84848245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29791199
PAW double counting = 18943.01548409 -18798.56651780
entropy T*S EENTRO = 0.03777219
eigenvalues EBANDS = -2133.88942607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44056580 eV
energy without entropy = -383.47833799 energy(sigma->0) = -383.45315653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3729531E-02 (-0.2314085E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1527198 magnetization
Broyden mixing:
rms(total) = 0.10560E-02 rms(broyden)= 0.10469E-02
rms(prec ) = 0.14394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
7.4712 3.8412 2.4554 2.4554 1.3343 1.3343 0.9730 0.9730 1.0657 1.0657
0.7288 0.7288 0.9131 0.9131 0.7830 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.30012486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29126534
PAW double counting = 18946.04494526 -18801.59534960
entropy T*S EENTRO = 0.03761968
eigenvalues EBANDS = -2133.43534340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44429533 eV
energy without entropy = -383.48191502 energy(sigma->0) = -383.45683523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2166695E-02 (-0.1251965E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1526273 magnetization
Broyden mixing:
rms(total) = 0.13902E-02 rms(broyden)= 0.13869E-02
rms(prec ) = 0.15669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
7.7476 4.0496 2.4564 2.4564 1.6354 1.3649 1.0176 1.0176 1.0662 0.9989
0.9989 0.7295 0.7295 0.8852 0.8852 0.7918 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.46699597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28770402
PAW double counting = 18946.58002925 -18802.13039622
entropy T*S EENTRO = 0.03757709
eigenvalues EBANDS = -2133.26707246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44646203 eV
energy without entropy = -383.48403912 energy(sigma->0) = -383.45898772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6773027E-03 (-0.1853923E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1526464 magnetization
Broyden mixing:
rms(total) = 0.65555E-03 rms(broyden)= 0.65434E-03
rms(prec ) = 0.78528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
8.1384 4.9258 2.6235 2.6235 1.7883 1.5134 1.0214 1.0214 1.1457 1.0514
1.0514 0.7291 0.7291 0.9549 0.9549 0.9168 0.8043 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.52966043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28692372
PAW double counting = 18945.80726524 -18801.35787595
entropy T*S EENTRO = 0.03761995
eigenvalues EBANDS = -2133.20410412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44713933 eV
energy without entropy = -383.48475928 energy(sigma->0) = -383.45967931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6499666E-03 (-0.4062674E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1526530 magnetization
Broyden mixing:
rms(total) = 0.56075E-03 rms(broyden)= 0.56024E-03
rms(prec ) = 0.63553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
8.1888 5.1544 2.6681 2.6681 1.7474 1.7474 1.0134 1.0134 1.1739 1.0392
1.0392 1.0291 1.0291 0.7293 0.7293 0.8256 0.8256 0.7596 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.58069813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28603513
PAW double counting = 18945.05298686 -18800.60375494
entropy T*S EENTRO = 0.03763920
eigenvalues EBANDS = -2133.15268967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44778930 eV
energy without entropy = -383.48542849 energy(sigma->0) = -383.46033569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1263623E-03 (-0.2925596E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1526335 magnetization
Broyden mixing:
rms(total) = 0.43159E-03 rms(broyden)= 0.43144E-03
rms(prec ) = 0.48213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
8.3490 5.2187 2.8911 2.6770 1.7614 1.7017 1.1538 1.1538 1.3578 0.9837
0.9837 1.0799 1.0799 0.7294 0.7294 0.8843 0.8843 0.8910 0.7918 0.3824
0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.59990208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28617831
PAW double counting = 18944.61039661 -18800.16123358
entropy T*S EENTRO = 0.03763169
eigenvalues EBANDS = -2133.13367886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44791566 eV
energy without entropy = -383.48554735 energy(sigma->0) = -383.46045955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1313075E-03 (-0.3865491E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1526438 magnetization
Broyden mixing:
rms(total) = 0.30459E-03 rms(broyden)= 0.30407E-03
rms(prec ) = 0.33604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
8.4209 5.4830 2.7766 2.7766 2.2388 2.2388 1.1425 1.1425 1.2574 0.9937
0.9937 1.1053 1.1053 0.3824 0.3824 0.7294 0.7294 0.8679 0.8679 0.9300
0.9300 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.62559734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28609468
PAW double counting = 18943.93744428 -18799.48824471
entropy T*S EENTRO = 0.03762112
eigenvalues EBANDS = -2133.10805726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44804697 eV
energy without entropy = -383.48566809 energy(sigma->0) = -383.46058734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7091012E-04 (-0.2576285E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1526581 magnetization
Broyden mixing:
rms(total) = 0.28462E-03 rms(broyden)= 0.28447E-03
rms(prec ) = 0.30643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
8.5144 5.7106 3.1307 2.3250 2.3250 2.3177 1.1961 1.1961 1.2829 1.0311
1.0311 0.3824 0.3824 0.7293 0.7293 0.9920 0.9920 1.0094 1.0094 0.9089
0.9089 0.9365 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.64302362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28613342
PAW double counting = 18944.05709106 -18799.60790139
entropy T*S EENTRO = 0.03761550
eigenvalues EBANDS = -2133.09072511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44811788 eV
energy without entropy = -383.48573338 energy(sigma->0) = -383.46065638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1991788E-04 (-0.1013491E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1526531 magnetization
Broyden mixing:
rms(total) = 0.17897E-03 rms(broyden)= 0.17892E-03
rms(prec ) = 0.19685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
8.6781 5.8992 3.6292 2.4331 2.4331 1.7594 1.7594 1.2925 1.2925 1.3021
1.0173 1.0173 1.0894 1.0894 0.3824 0.3824 0.7294 0.7294 0.9985 0.9985
0.8670 0.8670 0.8031 0.8031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.64780203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28623323
PAW double counting = 18944.29889573 -18799.84969001
entropy T*S EENTRO = 0.03761794
eigenvalues EBANDS = -2133.08608491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44813779 eV
energy without entropy = -383.48575574 energy(sigma->0) = -383.46067711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2891259E-04 (-0.1090256E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1526533 magnetization
Broyden mixing:
rms(total) = 0.11329E-03 rms(broyden)= 0.11314E-03
rms(prec ) = 0.12561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
8.7479 6.1175 3.7400 2.4900 2.4900 1.8279 1.8279 1.3283 1.3283 1.0207
1.0207 0.3824 0.3824 1.2147 1.0731 1.0731 1.0545 1.0545 0.7294 0.7294
0.8643 0.8643 0.8032 0.8032 0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.65207513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28623016
PAW double counting = 18944.37526329 -18799.92599915
entropy T*S EENTRO = 0.03762031
eigenvalues EBANDS = -2133.08189845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44816671 eV
energy without entropy = -383.48578702 energy(sigma->0) = -383.46070681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7768804E-05 (-0.2995926E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1526533 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.27098666
-Hartree energ DENC = -20528.65311659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28622350
PAW double counting = 18944.41146876 -18799.96221144
entropy T*S EENTRO = 0.03761934
eigenvalues EBANDS = -2133.08085030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44817447 eV
energy without entropy = -383.48579381 energy(sigma->0) = -383.46071425
--------------------------------------------------------------------------------------------------------
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 -57.5529 2 -57.3840 3 -57.9563 4 -57.6785 5 -57.5707
6 -58.0387 7 -93.0183 8 -93.4968 9 -92.9877 10 -92.7168
11 -92.7054 12 -93.2114 13 -93.5892 14 -93.1794 15 -92.7337
16 -92.9747 17 -79.3304 18 -79.6407 19 -80.4122 20 -80.2287
21 -79.5335 22 -79.8993 23 -80.4980 24 -80.3078 25 -71.8785
26 -72.1480 27 -72.1609 28 -71.9591 29 -72.5713 30 -72.1947
31 -41.6774 32 -41.5827 33 -43.3692 34 -41.1924 35 -41.1463
36 -41.2494 37 -41.7489 38 -41.7852 39 -41.7150 40 -44.7301
41 -44.6713 42 -39.6706 43 -39.7142 44 -39.5966 45 -39.7090
46 -39.6974 47 -39.7885 48 -42.8299 49 -42.8952 50 -42.8148
51 -42.8843 52 -41.8047 53 -41.7084 54 -43.5808 55 -41.4050
56 -41.3267 57 -41.4720 58 -41.8257 59 -41.8623 60 -41.8057
61 -44.8526 62 -44.6982 63 -39.8520 64 -39.9550 65 -39.7786
66 -39.7054 67 -39.8302 68 -39.8782 69 -43.5747 70 -43.4985
71 -42.8142 72 -42.9420
E-fermi : -5.1037 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0650 2.00000
2 -24.9881 2.00000
3 -24.5114 2.00000
4 -24.4360 2.00000
5 -24.2154 2.00000
6 -23.9997 2.00000
7 -23.7094 2.00000
8 -23.4725 2.00000
9 -20.9286 2.00000
10 -20.4344 2.00000
11 -20.3165 2.00000
12 -20.2489 2.00000
13 -19.5739 2.00000
14 -19.4230 2.00000
15 -17.3137 2.00000
16 -17.2062 2.00000
17 -16.8256 2.00000
18 -16.6805 2.00000
19 -16.4210 2.00000
20 -16.2514 2.00000
21 -13.7545 2.00000
22 -13.5613 2.00000
23 -13.4120 2.00000
24 -13.1768 2.00000
25 -12.8661 2.00000
26 -12.7346 2.00000
27 -12.5532 2.00000
28 -12.4856 2.00000
29 -12.2760 2.00000
30 -12.0690 2.00000
31 -11.8995 2.00000
32 -11.7649 2.00000
33 -11.5602 2.00000
34 -11.2888 2.00000
35 -11.2721 2.00000
36 -11.2288 2.00000
37 -10.6237 2.00000
38 -10.4658 2.00000
39 -10.2785 2.00000
40 -10.1490 2.00000
41 -10.0216 2.00000
42 -9.9081 2.00000
43 -9.8630 2.00000
44 -9.7670 2.00000
45 -9.6814 2.00000
46 -9.6464 2.00000
47 -9.5284 2.00000
48 -9.4888 2.00000
49 -9.4013 2.00000
50 -9.3401 2.00000
51 -9.3097 2.00000
52 -9.2445 2.00000
53 -9.1391 2.00000
54 -9.0940 2.00000
55 -9.0376 2.00000
56 -8.8953 2.00000
57 -8.8408 2.00000
58 -8.7061 2.00000
59 -8.6782 2.00000
60 -8.5839 2.00000
61 -8.4588 2.00000
62 -8.4106 2.00000
63 -8.2599 2.00000
64 -8.1457 2.00000
65 -8.1287 2.00000
66 -8.0332 2.00000
67 -7.9640 2.00000
68 -7.8748 2.00000
69 -7.8613 2.00000
70 -7.7780 2.00000
71 -7.5532 2.00000
72 -7.4568 2.00000
73 -7.4261 2.00000
74 -7.3250 2.00000
75 -7.2305 2.00000
76 -7.0661 2.00000
77 -7.0416 2.00000
78 -6.9960 2.00000
79 -6.9010 2.00000
80 -6.7892 2.00000
81 -6.7814 2.00000
82 -6.7175 2.00000
83 -6.6948 2.00000
84 -6.5181 2.00000
85 -6.1676 2.00000
86 -6.0914 2.00000
87 -5.9050 2.00000
88 -5.8213 2.00000
89 -5.6732 2.00043
90 -5.3280 2.06718
91 -5.2777 2.01181
92 -5.2439 1.92057
93 -0.8493 -0.00000
94 -0.7505 -0.00000
95 -0.4153 -0.00000
96 -0.3088 -0.00000
97 -0.1925 -0.00000
98 -0.1195 -0.00000
99 -0.0423 -0.00000
100 -0.0183 -0.00000
101 0.1649 -0.00000
102 0.2284 0.00000
103 0.2792 0.00000
104 0.3590 0.00000
105 0.3855 0.00000
106 0.3949 0.00000
107 0.5064 0.00000
108 0.5137 0.00000
109 0.5553 0.00000
110 0.6186 0.00000
111 0.6362 0.00000
112 0.6558 0.00000
113 0.6799 0.00000
114 0.7081 0.00000
115 0.7555 0.00000
116 0.7725 0.00000
117 0.8082 0.00000
118 0.8223 0.00000
119 0.8332 0.00000
120 0.8589 0.00000
121 0.9050 0.00000
122 0.9184 0.00000
123 0.9367 0.00000
124 1.0572 0.00000
125 1.0633 0.00000
126 1.0779 0.00000
127 1.0877 0.00000
128 1.1158 0.00000
129 1.1665 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.261 -3.078 0.102 0.200 -0.037 0.015 0.031 -0.006
-3.078 1.332 -0.077 -0.158 0.037 -0.008 -0.017 0.004
0.102 -0.077 1.592 0.000 -0.007 0.137 -0.003 0.005
0.200 -0.158 0.000 1.586 -0.000 -0.003 0.131 -0.002
-0.037 0.037 -0.007 -0.000 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 4989.12792 3846.66729 5335.46295 624.27819 -442.52974 1352.33659
Hartree 6983.02307 5969.29829 7576.34099 529.70116 -377.69833 1304.29084
E(xc) -723.94402 -724.16912 -724.01177 0.24135 -0.31064 -0.14833
Local -13963.60440-11802.85340-14880.54206 -1147.72373 799.94813 -2658.98667
n-local -65.70684 -63.22819 -64.86682 0.08473 0.51860 -0.82637
augment 10.98291 10.17034 10.11508 -0.31589 1.41238 -0.05588
Kinetic 2747.13655 2741.68225 2723.04761 -6.12105 19.30990 4.99250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2220665 -9.6697882 -11.6912635 0.1447629 0.6502901 1.6026733
in kB -1.8197293 -1.7214128 -2.0812753 0.0257706 0.1157644 0.2853074
external PRESSURE = -1.8741391 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
-----------------------------------------------------------------------------------------------
0.958E+02 -.317E+02 -.106E+03 -.947E+02 0.303E+02 0.103E+03 -.126E+01 0.140E+01 0.325E+01 -.126E-04 -.838E-04 0.776E-04
0.555E+02 0.183E+03 0.252E+02 -.551E+02 -.180E+03 -.248E+02 -.382E+00 -.301E+01 -.350E+00 0.412E-04 -.640E-04 -.531E-04
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-.363E+02 -.896E+02 -.713E+02 0.366E+02 0.953E+02 0.768E+02 -.282E+00 -.591E+01 -.564E+01 -.142E-04 -.288E-04 0.323E-04
-.461E+02 0.150E+02 0.512E+02 0.468E+02 -.152E+02 -.540E+02 -.678E+00 0.170E+00 0.295E+01 -.247E-04 -.564E-04 0.144E-04
-.711E+02 0.260E+02 -.191E+02 0.736E+02 -.269E+02 0.209E+02 -.247E+01 0.865E+00 -.170E+01 -.605E-04 -.452E-04 -.435E-04
0.375E+02 0.435E+02 -.459E+00 -.402E+02 -.448E+02 0.146E+01 0.263E+01 0.134E+01 -.977E+00 0.114E-03 -.423E-06 -.301E-04
0.694E+01 0.109E+01 0.521E+02 -.746E+01 0.613E+00 -.544E+02 0.531E+00 -.176E+01 0.246E+01 0.787E-04 -.849E-04 0.462E-04
0.377E+02 -.220E+01 -.273E+02 -.400E+02 0.410E+01 0.275E+02 0.236E+01 -.193E+01 -.163E+00 0.575E-04 -.394E-04 -.270E-05
0.182E+02 0.569E+02 -.246E+02 -.192E+02 -.596E+02 0.250E+02 0.109E+01 0.283E+01 -.320E+00 0.536E-04 0.365E-04 -.689E-04
-.270E+02 -.600E+02 -.563E+02 0.285E+02 0.687E+02 0.586E+02 -.129E+01 -.752E+01 -.190E+01 -.178E-04 -.585E-04 -.443E-04
-.766E+02 0.584E+02 -.461E+02 0.834E+02 -.634E+02 0.480E+02 -.603E+01 0.447E+01 -.166E+01 -.471E-04 0.236E-04 -.736E-04
-.692E+02 0.117E+02 0.644E+02 0.738E+02 -.103E+02 -.688E+02 -.495E+01 -.148E+01 0.463E+01 -.191E-03 0.823E-05 0.189E-03
-.344E+02 0.838E+02 -.318E+02 0.363E+02 -.893E+02 0.360E+02 -.193E+01 0.549E+01 -.419E+01 -.862E-04 0.263E-03 -.123E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.570E+02 -.316E+02 0.185E-12 -.483E-12 0.142E-13 -.392E+02 0.570E+02 0.316E+02 0.113E-02 -.594E-02 -.200E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24523 10.56293 4.70682 -0.098661 0.012181 -0.014928
7.78627 7.94708 3.99227 -0.022398 0.003393 -0.017017
3.88473 9.14416 3.22872 -0.017166 -0.000651 -0.011289
19.60450 12.77072 7.47685 -0.018738 -0.098969 0.007978
16.71820 11.59618 7.55554 0.036944 -0.049056 0.006197
18.07912 15.50013 7.46565 0.022280 0.012201 -0.001541
7.85066 9.80972 4.07959 0.127165 0.018704 0.037776
4.83979 10.73337 3.49703 0.040038 -0.034828 0.011397
10.59435 10.81684 5.23164 0.052971 -0.158301 -0.061113
13.24953 9.50408 5.20156 -0.015587 -0.003607 0.118241
11.02554 8.45693 7.09659 0.011046 0.223177 -0.107313
18.41428 11.48413 6.78331 -0.075268 0.175787 -0.090651
19.51699 14.49880 6.79963 -0.049863 0.004474 -0.054125
19.30578 8.43008 6.71988 -0.137857 -0.209725 -0.408816
17.34496 6.41020 5.65917 -0.069274 -0.292683 -0.525812
17.20482 7.31160 8.59527 -0.526212 -0.278375 -1.010005
8.22108 10.43630 2.59495 -0.055678 0.044128 -0.031571
9.05282 10.23376 5.13507 -0.033872 0.005247 -0.015759
5.56877 11.25683 2.08250 -0.020040 0.019082 -0.017019
3.78428 11.95118 3.92133 -0.050752 0.024387 0.009934
18.27552 11.65724 5.14043 0.036748 -0.036643 0.069000
19.01521 9.99177 7.12635 0.005990 -0.003271 0.104361
19.40826 14.26881 5.14227 -0.048324 -0.091459 0.103923
20.93482 15.33856 7.04005 0.054693 0.195091 0.163786
11.63124 9.54835 5.85257 0.006608 -0.001555 -0.022403
10.14830 9.21497 8.37301 -0.164612 -0.031826 -0.058418
13.87258 11.11698 5.25739 0.033147 -0.050467 -0.028473
17.93469 7.38215 6.96453 0.173110 0.443928 1.006113
18.26063 7.69943 9.86982 -0.529379 -0.528268 -0.162889
18.37328 5.14215 5.07607 0.248447 0.186382 -0.269808
5.89383 9.99852 5.58800 0.009346 0.003994 -0.001839
6.48128 11.58215 5.06147 0.015032 -0.005046 -0.001906
7.46552 10.87661 2.14952 0.044052 -0.043076 0.015459
7.62434 7.48560 4.97659 -0.002635 -0.003638 0.031350
8.73444 7.56102 3.59012 0.018418 -0.012854 -0.002602
6.98221 7.61648 3.31765 -0.011529 -0.025591 -0.005826
3.09177 9.27655 2.47543 0.014799 -0.005092 0.015938
3.41177 8.79693 4.16146 0.002006 0.002428 -0.011881
4.54774 8.33884 2.87727 -0.003807 0.012868 0.002515
5.00844 11.72002 1.43901 0.018310 -0.009758 0.014354
2.92855 11.69587 4.29836 0.006649 0.007577 -0.004419
11.09758 11.22686 3.88823 -0.034724 -0.002867 0.043449
10.55601 11.98206 6.15794 -0.013327 0.039189 0.028491
13.99502 8.47447 6.00138 -0.027923 0.038048 -0.042395
13.30228 9.12109 3.75953 -0.008748 -0.001392 -0.020525
10.08692 7.48000 6.48762 -0.062564 -0.080914 -0.020357
12.21046 7.77978 7.67773 0.079359 -0.056620 0.047212
9.19693 9.53941 8.19954 0.092530 -0.038744 0.015610
10.61856 9.83352 9.02681 0.052588 0.050794 0.054516
14.61678 11.38548 4.61476 -0.020827 0.009078 0.024859
13.99250 11.57654 6.15779 0.026115 0.010904 -0.014496
19.47729 12.79696 8.57263 0.027057 0.027602 0.013712
20.63009 12.40555 7.29051 0.000214 0.000302 -0.003817
18.67295 12.48133 4.79029 0.004428 0.021237 0.016150
16.73249 11.43273 8.64314 0.013306 0.006863 0.006797
16.08475 10.81883 7.10392 -0.068052 -0.007176 0.017720
16.25339 12.57305 7.35735 -0.014819 0.024882 0.005481
18.05002 16.50968 7.02666 0.008527 -0.009370 -0.005440
18.14486 15.61205 8.55963 0.002458 0.001432 0.001613
17.11666 15.01576 7.24461 -0.003233 -0.018244 -0.012081
19.62181 15.01865 4.56899 0.031741 0.101049 -0.071338
20.93898 16.03695 7.71825 -0.003845 -0.152199 -0.151465
19.64199 8.32395 5.25873 0.021362 0.022208 0.128842
20.47691 8.01614 7.53415 0.056968 -0.039522 0.085990
16.09176 5.77476 6.15314 -0.035088 -0.001595 0.024467
17.09884 7.26992 4.45914 0.008332 -0.049964 0.083964
16.06134 8.27669 8.68343 0.125607 -0.034293 0.027281
16.69169 5.90986 8.75386 0.107942 0.137400 0.049736
18.43184 8.64700 10.10037 0.212624 1.185869 0.345787
19.04932 7.12516 10.07545 0.726118 -0.512067 0.233271
19.11757 5.36537 4.40309 -0.322264 -0.084660 0.289896
18.65663 4.37243 5.67765 -0.008007 -0.007514 0.016177
-----------------------------------------------------------------------------------
total drift: 0.017902 -0.066371 -0.001197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4481744747 eV
energy without entropy= -383.4857938105 energy(sigma->0) = -383.46071425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.196
3 0.671 1.503 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.507 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.334 1.962
8 0.672 0.959 0.318 1.949
9 0.677 0.959 0.265 1.902
10 0.679 0.982 0.237 1.897
11 0.680 0.983 0.235 1.898
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.275 1.913
15 0.679 0.985 0.241 1.905
16 0.679 0.977 0.233 1.889
17 1.244 2.949 0.010 4.203
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.981 0.005 4.219
23 1.242 2.953 0.010 4.205
24 1.245 2.942 0.010 4.197
25 0.973 2.192 0.006 3.171
26 0.963 2.235 0.014 3.212
27 0.965 2.232 0.014 3.211
28 0.974 2.192 0.006 3.172
29 0.964 2.272 0.015 3.251
30 0.963 2.226 0.014 3.203
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 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
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 0.161
54 0.149 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 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.168 0.005 0.000 0.173
70 0.166 0.004 0.000 0.171
71 0.158 0.004 0.000 0.162
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.03 91.94
total amount of memory used by VASP MPI-rank0 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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): 690.157
User time (sec): 618.071
System time (sec): 72.086
Elapsed time (sec): 692.188
Maximum memory used (kb): 1293080.
Average memory used (kb): N/A
Minor page faults: 380646
Major page faults: 0
Voluntary context switches: 12573