iterations/neb0_image01_iter32_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 04:50:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.301 0.478 0.539- 26 1.02
49 0.349 0.493 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 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)
0.202551500 0.529217990 0.305576380
0.254448330 0.398918640 0.256879230
0.124250300 0.457987710 0.206926010
0.657682900 0.636767410 0.507023180
0.561054410 0.578901360 0.508308160
0.607720650 0.773809090 0.506821210
0.256426550 0.492093740 0.263754890
0.155845900 0.537637740 0.224647410
0.347937860 0.541403270 0.339848960
0.437141500 0.476906440 0.340771160
0.362300120 0.424260280 0.464336160
0.618209350 0.572844670 0.459239120
0.655340360 0.723380860 0.462057440
0.648562530 0.420234340 0.455649810
0.583579930 0.318892170 0.385153870
0.578506200 0.364582960 0.580076820
0.268979860 0.525115340 0.165824430
0.296495120 0.512275180 0.334579030
0.180276370 0.563365260 0.130249330
0.120515590 0.598750590 0.251889950
0.615980880 0.581029890 0.349572010
0.638054900 0.498152050 0.483597840
0.651367890 0.712435470 0.351584360
0.702855880 0.764936590 0.477702590
0.382717000 0.478551630 0.381649520
0.333103230 0.462011790 0.549726670
0.459182260 0.556596860 0.346918160
0.603169980 0.368087860 0.473676130
0.613639150 0.383430050 0.667146080
0.618569920 0.256139760 0.347801380
0.190883720 0.500632840 0.364034710
0.210393830 0.580076520 0.329657990
0.243517420 0.545445200 0.135156600
0.249284120 0.375899620 0.322695230
0.286164910 0.379887060 0.230130540
0.227662730 0.381916850 0.212158390
0.097736840 0.464246770 0.156861380
0.108688380 0.440313580 0.269124920
0.146610920 0.418115490 0.183322050
0.161795110 0.586636660 0.087228430
0.092128430 0.586332710 0.277727790
0.364346100 0.561458470 0.250064250
0.346742680 0.600206820 0.400926920
0.461066310 0.424357960 0.393198280
0.439180540 0.459582030 0.243960760
0.330844060 0.375154470 0.423950050
0.401769980 0.390003270 0.503532520
0.301464900 0.478458870 0.538655910
0.349045990 0.492506310 0.593634620
0.481963510 0.571546490 0.300919040
0.465024140 0.578850510 0.406914620
0.653613470 0.638267090 0.580108720
0.691767190 0.618084740 0.494466810
0.628228940 0.623419620 0.327604770
0.561105000 0.569055220 0.580485920
0.538980460 0.541937700 0.476572610
0.546576090 0.628814480 0.497364590
0.606962860 0.824264150 0.477472990
0.609821560 0.779326640 0.579783030
0.575627040 0.749673900 0.491764340
0.659162000 0.749959470 0.313643820
0.703250810 0.799814200 0.522562830
0.660057480 0.415161400 0.358881140
0.687732960 0.399764390 0.510450830
0.541805670 0.286935080 0.417959040
0.575433430 0.361693970 0.305491250
0.541213210 0.413837800 0.586369450
0.561388660 0.295085120 0.591732220
0.620225270 0.432045170 0.681844410
0.640720210 0.354390980 0.680239040
0.643152520 0.267175130 0.303357530
0.628072050 0.218251240 0.388810550
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)
0.20255150 0.52921799 0.30557638
0.25444833 0.39891864 0.25687923
0.12425030 0.45798771 0.20692601
0.65768290 0.63676741 0.50702318
0.56105441 0.57890136 0.50830816
0.60772065 0.77380909 0.50682121
0.25642655 0.49209374 0.26375489
0.15584590 0.53763774 0.22464741
0.34793786 0.54140327 0.33984896
0.43714150 0.47690644 0.34077116
0.36230012 0.42426028 0.46433616
0.61820935 0.57284467 0.45923912
0.65534036 0.72338086 0.46205744
0.64856253 0.42023434 0.45564981
0.58357993 0.31889217 0.38515387
0.57850620 0.36458296 0.58007682
0.26897986 0.52511534 0.16582443
0.29649512 0.51227518 0.33457903
0.18027637 0.56336526 0.13024933
0.12051559 0.59875059 0.25188995
0.61598088 0.58102989 0.34957201
0.63805490 0.49815205 0.48359784
0.65136789 0.71243547 0.35158436
0.70285588 0.76493659 0.47770259
0.38271700 0.47855163 0.38164952
0.33310323 0.46201179 0.54972667
0.45918226 0.55659686 0.34691816
0.60316998 0.36808786 0.47367613
0.61363915 0.38343005 0.66714608
0.61856992 0.25613976 0.34780138
0.19088372 0.50063284 0.36403471
0.21039383 0.58007652 0.32965799
0.24351742 0.54544520 0.13515660
0.24928412 0.37589962 0.32269523
0.28616491 0.37988706 0.23013054
0.22766273 0.38191685 0.21215839
0.09773684 0.46424677 0.15686138
0.10868838 0.44031358 0.26912492
0.14661092 0.41811549 0.18332205
0.16179511 0.58663666 0.08722843
0.09212843 0.58633271 0.27772779
0.36434610 0.56145847 0.25006425
0.34674268 0.60020682 0.40092692
0.46106631 0.42435796 0.39319828
0.43918054 0.45958203 0.24396076
0.33084406 0.37515447 0.42395005
0.40176998 0.39000327 0.50353252
0.30146490 0.47845887 0.53865591
0.34904599 0.49250631 0.59363462
0.48196351 0.57154649 0.30091904
0.46502414 0.57885051 0.40691462
0.65361347 0.63826709 0.58010872
0.69176719 0.61808474 0.49446681
0.62822894 0.62341962 0.32760477
0.56110500 0.56905522 0.58048592
0.53898046 0.54193770 0.47657261
0.54657609 0.62881448 0.49736459
0.60696286 0.82426415 0.47747299
0.60982156 0.77932664 0.57978303
0.57562704 0.74967390 0.49176434
0.65916200 0.74995947 0.31364382
0.70325081 0.79981420 0.52256283
0.66005748 0.41516140 0.35888114
0.68773296 0.39976439 0.51045083
0.54180567 0.28693508 0.41795904
0.57543343 0.36169397 0.30549125
0.54121321 0.41383780 0.58636945
0.56138866 0.29508512 0.59173222
0.62022527 0.43204517 0.68184441
0.64072021 0.35439098 0.68023904
0.64315252 0.26717513 0.30335753
0.62807205 0.21825124 0.38881055
position of ions in cartesian coordinates (Angst):
6.07654500 10.58435980 4.58364570
7.63344990 7.97837280 3.85318845
3.72750900 9.15975420 3.10389015
19.73048700 12.73534820 7.60534770
16.83163230 11.57802720 7.62462240
18.23161950 15.47618180 7.60231815
7.69279650 9.84187480 3.95632335
4.67537700 10.75275480 3.36971115
10.43813580 10.82806540 5.09773440
13.11424500 9.53812880 5.11156740
10.86900360 8.48520560 6.96504240
18.54628050 11.45689340 6.88858680
19.66021080 14.46761720 6.93086160
19.45687590 8.40468680 6.83474715
17.50739790 6.37784340 5.77730805
17.35518600 7.29165920 8.70115230
8.06939580 10.50230680 2.48736645
8.89485360 10.24550360 5.01868545
5.40829110 11.26730520 1.95373995
3.61546770 11.97501180 3.77834925
18.47942640 11.62059780 5.24358015
19.14164700 9.96304100 7.25396760
19.54103670 14.24870940 5.27376540
21.08567640 15.29873180 7.16553885
11.48151000 9.57103260 5.72474280
9.99309690 9.24023580 8.24590005
13.77546780 11.13193720 5.20377240
18.09509940 7.36175720 7.10514195
18.40917450 7.66860100 10.00719120
18.55709760 5.12279520 5.21702070
5.72651160 10.01265680 5.46052065
6.31181490 11.60153040 4.94486985
7.30552260 10.90890400 2.02734900
7.47852360 7.51799240 4.84042845
8.58494730 7.59774120 3.45195810
6.82988190 7.63833700 3.18237585
2.93210520 9.28493540 2.35292070
3.26065140 8.80627160 4.03687380
4.39832760 8.36230980 2.74983075
4.85385330 11.73273320 1.30842645
2.76385290 11.72665420 4.16591685
10.93038300 11.22916940 3.75096375
10.40228040 12.00413640 6.01390380
13.83198930 8.48715920 5.89797420
13.17541620 9.19164060 3.65941140
9.92532180 7.50308940 6.35925075
12.05309940 7.80006540 7.55298780
9.04394700 9.56917740 8.07983865
10.47137970 9.85012620 8.90451930
14.45890530 11.43092980 4.51378560
13.95072420 11.57701020 6.10371930
19.60840410 12.76534180 8.70163080
20.75301570 12.36169480 7.41700215
18.84686820 12.46839240 4.91407155
16.83315000 11.38110440 8.70728880
16.16941380 10.83875400 7.14858915
16.39728270 12.57628960 7.46046885
18.20888580 16.48528300 7.16209485
18.29464680 15.58653280 8.69674545
17.26881120 14.99347800 7.37646510
19.77486000 14.99918940 4.70465730
21.09752430 15.99628400 7.83844245
19.80172440 8.30322800 5.38321710
20.63198880 7.99528780 7.65676245
16.25417010 5.73870160 6.26938560
17.26300290 7.23387940 4.58236875
16.23639630 8.27675600 8.79554175
16.84165980 5.90170240 8.87598330
18.60675810 8.64090340 10.22766615
19.22160630 7.08781960 10.20358560
19.29457560 5.34350260 4.55036295
18.84216150 4.36502480 5.83215825
--------------------------------------------------------------------------------------------------------
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2377
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447196E+04 (-0.4419276E+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 = 13797.95336248
-Hartree energ DENC = -19316.73272199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71489702
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02349059
eigenvalues EBANDS = -1103.61312989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.19585041 eV
energy without entropy = 1447.17235982 energy(sigma->0) = 1447.18802021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223076E+04 (-0.1145957E+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 = 13797.95336248
-Hartree energ DENC = -19316.73272199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71489702
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03561048
eigenvalues EBANDS = -2326.70118506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.11991512 eV
energy without entropy = 224.08430464 energy(sigma->0) = 224.10804496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872038E+03 (-0.5837644E+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 = 13797.95336248
-Hartree energ DENC = -19316.73272199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71489702
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03396369
eigenvalues EBANDS = -2913.90337078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08391738 eV
energy without entropy = -363.11788108 energy(sigma->0) = -363.09523861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042858E+02 (-0.7015324E+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 = 13797.95336248
-Hartree energ DENC = -19316.73272199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71489702
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03916522
eigenvalues EBANDS = -2984.33715586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51250094 eV
energy without entropy = -433.55166616 energy(sigma->0) = -433.52555601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572727E+01 (-0.1570228E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2865981 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -19316.73272199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71489702
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937359
eigenvalues EBANDS = -2985.91009127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08522798 eV
energy without entropy = -435.12460156 energy(sigma->0) = -435.09835250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598360E+02 (-0.1480874E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3924017 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -19745.53722146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03104188
PAW double counting = 10120.08771277 -9974.59607391
entropy T*S EENTRO = 0.04814543
eigenvalues EBANDS = -2531.33030129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10162849 eV
energy without entropy = -389.14977392 energy(sigma->0) = -389.11767697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472568E+01 (-0.1352087E+01)
number of electron 184.0000040 magnetization
augmentation part 6.0997775 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -19888.31361958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24933636
PAW double counting = 15010.63744958 -14865.86571367
entropy T*S EENTRO = 0.02796814
eigenvalues EBANDS = -2392.55954959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62906069 eV
energy without entropy = -385.65702883 energy(sigma->0) = -385.63838340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477926E+01 (-0.2099340E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1964241 magnetization
Broyden mixing:
rms(total) = 0.43245E+00 rms(broyden)= 0.43238E+00
rms(prec ) = 0.45206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.2746 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -19961.46444949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24033745
PAW double counting = 17225.81811606 -17081.25633789
entropy T*S EENTRO = 0.04055173
eigenvalues EBANDS = -2321.72442026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15113433 eV
energy without entropy = -384.19168606 energy(sigma->0) = -384.16465157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5419202E+00 (-0.1722899E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1676985 magnetization
Broyden mixing:
rms(total) = 0.13833E+00 rms(broyden)= 0.13817E+00
rms(prec ) = 0.15702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.2898 1.0798 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20044.31894161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45060715
PAW double counting = 18910.81948989 -18766.56697400
entropy T*S EENTRO = 0.02473346
eigenvalues EBANDS = -2242.21319708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60921412 eV
energy without entropy = -383.63394757 energy(sigma->0) = -383.61745860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6634134E-01 (-0.3327935E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1600357 magnetization
Broyden mixing:
rms(total) = 0.10534E+00 rms(broyden)= 0.10515E+00
rms(prec ) = 0.12221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.3098 1.0854 1.0346 0.7534 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20060.34249141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86294095
PAW double counting = 18968.68005937 -18824.39675257
entropy T*S EENTRO = 0.03300832
eigenvalues EBANDS = -2226.57470553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54287278 eV
energy without entropy = -383.57588110 energy(sigma->0) = -383.55387556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2515367E-01 (-0.2465643E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1553765 magnetization
Broyden mixing:
rms(total) = 0.99128E-01 rms(broyden)= 0.98930E-01
rms(prec ) = 0.11667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.2493 1.3222 1.0919 1.0919 0.9115 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20069.37986541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07288020
PAW double counting = 18993.61864253 -18849.31172450
entropy T*S EENTRO = 0.04038241
eigenvalues EBANDS = -2217.75310242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51771911 eV
energy without entropy = -383.55810152 energy(sigma->0) = -383.53117991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2455389E-01 (-0.2423766E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1589373 magnetization
Broyden mixing:
rms(total) = 0.88045E-01 rms(broyden)= 0.87777E-01
rms(prec ) = 0.10148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.0832 1.8593 1.0623 1.0623 0.7479 0.7479 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20083.97542089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29751111
PAW double counting = 18976.41972497 -18832.05488037
entropy T*S EENTRO = 0.04508106
eigenvalues EBANDS = -2203.42024918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49316522 eV
energy without entropy = -383.53824628 energy(sigma->0) = -383.50819224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1498506E-01 (-0.1712645E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1540652 magnetization
Broyden mixing:
rms(total) = 0.72166E-01 rms(broyden)= 0.71892E-01
rms(prec ) = 0.85096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.1358 2.1358 1.0967 1.0967 0.7616 0.7616 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20094.05932414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48441675
PAW double counting = 18967.74237670 -18823.35394324
entropy T*S EENTRO = 0.04596440
eigenvalues EBANDS = -2193.53273872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47818016 eV
energy without entropy = -383.52414456 energy(sigma->0) = -383.49350163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1320800E-01 (-0.2969506E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1525782 magnetization
Broyden mixing:
rms(total) = 0.38041E-01 rms(broyden)= 0.37832E-01
rms(prec ) = 0.48356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.5953 2.5953 1.0991 1.0991 0.9189 0.9189 0.8546 0.3901 0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20106.03678204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68440717
PAW double counting = 18961.99596803 -18817.58090394
entropy T*S EENTRO = 0.04388594
eigenvalues EBANDS = -2181.76661541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46497217 eV
energy without entropy = -383.50885811 energy(sigma->0) = -383.47960082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2480731E-02 (-0.1430782E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1502044 magnetization
Broyden mixing:
rms(total) = 0.25473E-01 rms(broyden)= 0.25371E-01
rms(prec ) = 0.32574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.9792 2.5895 1.1349 1.1349 1.0941 0.9274 0.9274 0.5927 0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20123.84055809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94314030
PAW double counting = 18939.24566586 -18794.79497704
entropy T*S EENTRO = 0.04501734
eigenvalues EBANDS = -2164.25584789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46249144 eV
energy without entropy = -383.50750878 energy(sigma->0) = -383.47749722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5605109E-02 (-0.7934309E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1489543 magnetization
Broyden mixing:
rms(total) = 0.20390E-01 rms(broyden)= 0.20352E-01
rms(prec ) = 0.25714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
3.4168 2.5306 1.1900 1.1900 0.9874 0.9874 0.9441 0.7746 0.7746 0.3996
0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20132.41472991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03858781
PAW double counting = 18923.72747642 -18779.26916626
entropy T*S EENTRO = 0.04695933
eigenvalues EBANDS = -2155.79229201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46809655 eV
energy without entropy = -383.51505588 energy(sigma->0) = -383.48374966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7397864E-02 (-0.2795716E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484568 magnetization
Broyden mixing:
rms(total) = 0.16498E-01 rms(broyden)= 0.16443E-01
rms(prec ) = 0.20383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
3.6471 2.5145 1.2859 1.2859 1.0197 1.0197 1.1166 0.7930 0.7930 0.5794
0.4049 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20139.10721874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08725514
PAW double counting = 18908.97454988 -18764.50947226
entropy T*S EENTRO = 0.04926536
eigenvalues EBANDS = -2149.16494186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47549441 eV
energy without entropy = -383.52475977 energy(sigma->0) = -383.49191620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.7949460E-02 (-0.2988874E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1476914 magnetization
Broyden mixing:
rms(total) = 0.14100E-01 rms(broyden)= 0.14071E-01
rms(prec ) = 0.16992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
3.8306 2.5447 1.5702 1.5702 1.0877 1.0877 0.9916 0.9916 0.8607 0.8607
0.6012 0.4033 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20144.10526912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11850824
PAW double counting = 18904.06192830 -18759.59697747
entropy T*S EENTRO = 0.05091766
eigenvalues EBANDS = -2144.20761956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48344387 eV
energy without entropy = -383.53436153 energy(sigma->0) = -383.50041643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.9494930E-02 (-0.6317426E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1480975 magnetization
Broyden mixing:
rms(total) = 0.22823E-01 rms(broyden)= 0.22758E-01
rms(prec ) = 0.24738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
4.0507 2.5171 1.8941 1.2667 1.0156 1.0156 0.9958 0.9958 0.6986 0.6986
0.6225 0.6225 0.4038 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20147.74876180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12381073
PAW double counting = 18904.47105818 -18760.00497960
entropy T*S EENTRO = 0.04891821
eigenvalues EBANDS = -2140.57805261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49293880 eV
energy without entropy = -383.54185701 energy(sigma->0) = -383.50924487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2088979E-04 (-0.1491369E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1482987 magnetization
Broyden mixing:
rms(total) = 0.11866E-01 rms(broyden)= 0.11844E-01
rms(prec ) = 0.13150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
4.3767 2.5623 2.1613 0.9973 0.9973 1.1450 1.0976 1.0976 0.7336 0.7336
0.7525 0.7525 0.4028 0.4028 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20148.79388456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13450827
PAW double counting = 18903.26979801 -18758.80343345
entropy T*S EENTRO = 0.04985342
eigenvalues EBANDS = -2139.54482767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49291791 eV
energy without entropy = -383.54277133 energy(sigma->0) = -383.50953572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3596914E-02 (-0.6031139E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1479535 magnetization
Broyden mixing:
rms(total) = 0.12380E-01 rms(broyden)= 0.12370E-01
rms(prec ) = 0.13862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
5.1817 2.6646 2.3845 1.2636 1.2636 1.2676 1.0321 1.0321 0.8873 0.8873
0.7150 0.7150 0.4038 0.4038 0.5703 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20150.50699366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14286363
PAW double counting = 18904.01650347 -18759.55033539
entropy T*S EENTRO = 0.05014995
eigenvalues EBANDS = -2137.84377091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49651483 eV
energy without entropy = -383.54666477 energy(sigma->0) = -383.51323147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5648962E-02 (-0.5792414E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1478620 magnetization
Broyden mixing:
rms(total) = 0.60627E-02 rms(broyden)= 0.60394E-02
rms(prec ) = 0.68003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
5.9670 2.8705 2.3650 1.4791 1.2897 1.2897 1.0724 1.0724 0.9363 0.9363
0.7709 0.7709 0.5967 0.5967 0.4038 0.4038 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20152.47108924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14553613
PAW double counting = 18906.73991899 -18762.27283303
entropy T*S EENTRO = 0.04968657
eigenvalues EBANDS = -2135.88845129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50216379 eV
energy without entropy = -383.55185036 energy(sigma->0) = -383.51872598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4281598E-02 (-0.2471289E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1476112 magnetization
Broyden mixing:
rms(total) = 0.53546E-02 rms(broyden)= 0.53503E-02
rms(prec ) = 0.59526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
6.5064 2.9537 2.3911 1.6243 1.3868 1.3868 1.1832 1.1832 0.9996 0.9996
0.7076 0.7076 0.8173 0.4038 0.4038 0.6561 0.6561 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20153.56821294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14424332
PAW double counting = 18908.01210203 -18763.54437379
entropy T*S EENTRO = 0.04970283
eigenvalues EBANDS = -2134.79497490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50644539 eV
energy without entropy = -383.55614822 energy(sigma->0) = -383.52301300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3148488E-02 (-0.1411493E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477045 magnetization
Broyden mixing:
rms(total) = 0.22590E-02 rms(broyden)= 0.22505E-02
rms(prec ) = 0.26358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
7.1034 3.4353 2.2438 2.2438 1.4352 1.4352 1.1166 1.1166 0.9568 0.9568
0.7216 0.7216 0.8919 0.8919 0.4038 0.4038 0.6415 0.6415 0.5487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.10136358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14084144
PAW double counting = 18909.37363685 -18764.90488868
entropy T*S EENTRO = 0.04991054
eigenvalues EBANDS = -2134.26279853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50959387 eV
energy without entropy = -383.55950441 energy(sigma->0) = -383.52623072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2059849E-02 (-0.1213057E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477795 magnetization
Broyden mixing:
rms(total) = 0.15988E-02 rms(broyden)= 0.15886E-02
rms(prec ) = 0.18200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
7.4587 3.5514 2.3834 2.3834 1.4211 1.4211 1.0532 1.0532 1.1152 1.1152
0.7181 0.7181 0.8813 0.8813 0.9106 0.4038 0.4038 0.6286 0.6286 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.40091643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13700657
PAW double counting = 18910.20699357 -18765.73792099
entropy T*S EENTRO = 0.05001352
eigenvalues EBANDS = -2133.96189804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51165372 eV
energy without entropy = -383.56166725 energy(sigma->0) = -383.52832490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8902678E-03 (-0.3620147E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476908 magnetization
Broyden mixing:
rms(total) = 0.15856E-02 rms(broyden)= 0.15835E-02
rms(prec ) = 0.17580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
7.6020 3.7716 2.2729 2.2729 1.6313 1.3955 1.3955 1.0387 1.0387 1.0755
1.0755 0.7284 0.7284 0.8234 0.8234 0.8068 0.4038 0.4038 0.6501 0.6501
0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.48549724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13572327
PAW double counting = 18909.93845078 -18765.46935256
entropy T*S EENTRO = 0.05009074
eigenvalues EBANDS = -2133.87702707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51254399 eV
energy without entropy = -383.56263473 energy(sigma->0) = -383.52924091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6332584E-03 (-0.1898399E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476495 magnetization
Broyden mixing:
rms(total) = 0.11651E-02 rms(broyden)= 0.11645E-02
rms(prec ) = 0.13029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
7.8888 4.1707 2.4121 2.3230 2.3230 1.4013 1.4013 1.0504 1.0504 1.1053
1.1053 0.9102 0.9102 0.7243 0.7243 0.8760 0.8760 0.4038 0.4038 0.6424
0.6424 0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.55089226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13472175
PAW double counting = 18910.09569069 -18765.62685568
entropy T*S EENTRO = 0.05004274
eigenvalues EBANDS = -2133.81095257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51317725 eV
energy without entropy = -383.56321999 energy(sigma->0) = -383.52985816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5546848E-03 (-0.3612944E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476446 magnetization
Broyden mixing:
rms(total) = 0.67116E-03 rms(broyden)= 0.66520E-03
rms(prec ) = 0.74423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
8.0622 4.8785 2.6341 2.6341 2.1983 1.4571 1.4571 1.0385 1.0385 1.1328
1.1328 0.9524 0.9524 1.0296 1.0296 0.7262 0.7262 0.8053 0.4038 0.4038
0.6401 0.6401 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.60081738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13372032
PAW double counting = 18910.18110922 -18765.71242156
entropy T*S EENTRO = 0.04995310
eigenvalues EBANDS = -2133.76034371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51373193 eV
energy without entropy = -383.56368504 energy(sigma->0) = -383.53038297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2361576E-03 (-0.8817282E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476452 magnetization
Broyden mixing:
rms(total) = 0.45540E-03 rms(broyden)= 0.45519E-03
rms(prec ) = 0.49400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
8.3575 5.0325 2.7123 2.7123 1.8806 1.8806 1.3877 1.3877 1.0261 1.0261
1.0941 1.0941 0.9387 0.9387 0.7253 0.7253 0.9189 0.9189 0.4038 0.4038
0.7793 0.6392 0.6392 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.63423824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13324858
PAW double counting = 18909.91715876 -18765.44849468
entropy T*S EENTRO = 0.04998954
eigenvalues EBANDS = -2133.72670012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51396809 eV
energy without entropy = -383.56395763 energy(sigma->0) = -383.53063127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6703911E-04 (-0.3299305E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476534 magnetization
Broyden mixing:
rms(total) = 0.25675E-03 rms(broyden)= 0.25597E-03
rms(prec ) = 0.29081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
8.3741 5.4580 2.8491 2.6291 1.7783 1.5987 1.5987 1.2212 1.2212 1.2839
1.1924 1.0629 1.0629 0.9245 0.9245 0.7257 0.7257 0.9637 0.8307 0.8307
0.4038 0.4038 0.6400 0.6400 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.65167892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13318736
PAW double counting = 18909.82710769 -18765.35840526
entropy T*S EENTRO = 0.05000192
eigenvalues EBANDS = -2133.70931598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51403513 eV
energy without entropy = -383.56403705 energy(sigma->0) = -383.53070244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5885795E-04 (-0.1935896E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476423 magnetization
Broyden mixing:
rms(total) = 0.27267E-03 rms(broyden)= 0.27205E-03
rms(prec ) = 0.30604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
8.6348 5.7695 3.0770 2.5920 2.0000 2.0000 1.8513 1.3720 1.3720 1.1999
1.1366 1.1366 1.0250 1.0250 0.9417 0.9417 0.7254 0.7254 0.8478 0.8478
0.4038 0.4038 0.7771 0.6402 0.6402 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.65321198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13320907
PAW double counting = 18909.83826138 -18765.36957515
entropy T*S EENTRO = 0.05000924
eigenvalues EBANDS = -2133.70785463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51409399 eV
energy without entropy = -383.56410323 energy(sigma->0) = -383.53076374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5248576E-04 (-0.2085590E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476353 magnetization
Broyden mixing:
rms(total) = 0.21469E-03 rms(broyden)= 0.21450E-03
rms(prec ) = 0.23324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
8.6270 6.2064 3.1090 2.5912 2.5912 2.4634 1.5402 1.5402 1.1411 1.1411
1.0944 1.0944 1.0174 1.0174 0.9488 0.9488 0.7255 0.7255 1.0454 0.8345
0.8345 0.8139 0.4038 0.4038 0.6403 0.6403 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.66754680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13327123
PAW double counting = 18909.80645084 -18765.33774138
entropy T*S EENTRO = 0.04999961
eigenvalues EBANDS = -2133.69364805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51414647 eV
energy without entropy = -383.56414608 energy(sigma->0) = -383.53081301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1670423E-04 (-0.8031635E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1476379 magnetization
Broyden mixing:
rms(total) = 0.12391E-03 rms(broyden)= 0.12303E-03
rms(prec ) = 0.13314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
8.7554 6.3002 3.4065 2.5272 2.5272 2.3570 1.4831 1.4831 1.2882 1.2882
1.3663 1.0960 1.0960 0.9871 0.9871 0.9669 0.9669 0.7254 0.7254 0.9299
0.9299 0.4038 0.4038 0.8069 0.8069 0.6400 0.6400 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.67118932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13326170
PAW double counting = 18909.83938124 -18765.37067162
entropy T*S EENTRO = 0.04999043
eigenvalues EBANDS = -2133.69000368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51416318 eV
energy without entropy = -383.56415361 energy(sigma->0) = -383.53082666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9951083E-05 (-0.6945756E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1476379 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.95336248
-Hartree energ DENC = -20154.67523327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13326313
PAW double counting = 18909.79300795 -18765.32429073
entropy T*S EENTRO = 0.04998519
eigenvalues EBANDS = -2133.68597347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51417313 eV
energy without entropy = -383.56415832 energy(sigma->0) = -383.53083486
--------------------------------------------------------------------------------------------------------
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 -57.5941 2 -57.4315 3 -57.9727 4 -57.6476 5 -57.5669
6 -58.0261 7 -93.0772 8 -93.5287 9 -93.0615 10 -92.7933
11 -92.7835 12 -93.1768 13 -93.5752 14 -93.1410 15 -92.8351
16 -92.7996 17 -79.3763 18 -79.7192 19 -80.4386 20 -80.2478
21 -79.4970 22 -79.8068 23 -80.5015 24 -80.2967 25 -71.9831
26 -72.2384 27 -72.2563 28 -71.9501 29 -72.1607 30 -72.3427
31 -41.7102 32 -41.6174 33 -43.4236 34 -41.2287 35 -41.1854
36 -41.2880 37 -41.7686 38 -41.8037 39 -41.7404 40 -44.7666
41 -44.7036 42 -39.7707 43 -39.7422 44 -39.7012 45 -39.7675
46 -39.7332 47 -39.8158 48 -42.9240 49 -42.9533 50 -42.9393
51 -42.9525 52 -41.7652 53 -41.6756 54 -43.5297 55 -41.3693
56 -41.3076 57 -41.4461 58 -41.8170 59 -41.8483 60 -41.7962
61 -44.8218 62 -44.7372 63 -39.9199 64 -39.8505 65 -39.8605
66 -39.8351 67 -39.7444 68 -39.8047 69 -42.9202 70 -42.9153
71 -43.0369 72 -43.0712
E-fermi : -5.1940 XC(G=0): -1.0389 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0646 2.00000
2 -25.0145 2.00000
3 -24.5127 2.00000
4 -24.4594 2.00000
5 -24.1488 2.00000
6 -24.0671 2.00000
7 -23.6390 2.00000
8 -23.5362 2.00000
9 -20.5254 2.00000
10 -20.5112 2.00000
11 -20.3397 2.00000
12 -20.3260 2.00000
13 -19.5604 2.00000
14 -19.5391 2.00000
15 -17.2929 2.00000
16 -17.2354 2.00000
17 -16.7967 2.00000
18 -16.7079 2.00000
19 -16.3912 2.00000
20 -16.2850 2.00000
21 -13.7133 2.00000
22 -13.6001 2.00000
23 -13.3714 2.00000
24 -13.2376 2.00000
25 -12.8119 2.00000
26 -12.7703 2.00000
27 -12.5625 2.00000
28 -12.5196 2.00000
29 -12.2679 2.00000
30 -12.1437 2.00000
31 -11.7040 2.00000
32 -11.6294 2.00000
33 -11.4540 2.00000
34 -11.3620 2.00000
35 -11.3160 2.00000
36 -11.3150 2.00000
37 -10.5624 2.00000
38 -10.5227 2.00000
39 -10.2434 2.00000
40 -10.1826 2.00000
41 -10.0051 2.00000
42 -9.9316 2.00000
43 -9.8507 2.00000
44 -9.7895 2.00000
45 -9.6600 2.00000
46 -9.6288 2.00000
47 -9.5605 2.00000
48 -9.4875 2.00000
49 -9.4583 2.00000
50 -9.3906 2.00000
51 -9.2704 2.00000
52 -9.1695 2.00000
53 -9.1599 2.00000
54 -9.1000 2.00000
55 -9.0852 2.00000
56 -8.9540 2.00000
57 -8.7993 2.00000
58 -8.7268 2.00000
59 -8.6507 2.00000
60 -8.6342 2.00000
61 -8.4758 2.00000
62 -8.4508 2.00000
63 -8.2269 2.00000
64 -8.1983 2.00000
65 -8.1009 2.00000
66 -8.0793 2.00000
67 -7.9328 2.00000
68 -7.9271 2.00000
69 -7.8558 2.00000
70 -7.7983 2.00000
71 -7.5360 2.00000
72 -7.4711 2.00000
73 -7.4318 2.00000
74 -7.3548 2.00000
75 -7.1978 2.00000
76 -7.1030 2.00000
77 -7.0787 2.00000
78 -7.0458 2.00000
79 -6.8766 2.00000
80 -6.8625 2.00000
81 -6.7679 2.00000
82 -6.7375 2.00000
83 -6.7049 2.00000
84 -6.5729 2.00000
85 -6.0988 2.00000
86 -6.0445 2.00000
87 -5.9622 2.00000
88 -5.9027 2.00001
89 -5.4036 2.05887
90 -5.4009 2.05672
91 -5.3520 1.97483
92 -5.3311 1.90957
93 -0.8347 -0.00000
94 -0.7678 -0.00000
95 -0.3732 -0.00000
96 -0.3478 -0.00000
97 -0.2079 -0.00000
98 -0.1106 -0.00000
99 -0.0651 -0.00000
100 -0.0427 -0.00000
101 0.1396 0.00000
102 0.2369 0.00000
103 0.2842 0.00000
104 0.3329 0.00000
105 0.3717 0.00000
106 0.4070 0.00000
107 0.5096 0.00000
108 0.5217 0.00000
109 0.5407 0.00000
110 0.5971 0.00000
111 0.6348 0.00000
112 0.6601 0.00000
113 0.6708 0.00000
114 0.6961 0.00000
115 0.7491 0.00000
116 0.7571 0.00000
117 0.7998 0.00000
118 0.8155 0.00000
119 0.8291 0.00000
120 0.8426 0.00000
121 0.9046 0.00000
122 0.9159 0.00000
123 0.9238 0.00000
124 1.0290 0.00000
125 1.0482 0.00000
126 1.0795 0.00000
127 1.0984 0.00000
128 1.1125 0.00000
129 1.1409 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 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 5063.19881 3576.17802 5158.56368 592.00060 -452.36887 1364.45244
Hartree 7061.65738 5703.79040 7389.23257 493.17364 -379.31840 1321.95654
E(xc) -723.80058 -724.01185 -723.83686 0.27644 -0.29971 -0.11469
Local -14116.87454-11268.74257-14514.79383 -1077.26322 809.91590 -2688.29046
n-local -65.35902 -63.05256 -64.63245 0.07369 -0.25547 -1.24256
augment 10.98238 10.20372 10.07241 -0.35381 1.47096 -0.05753
Kinetic 2746.10316 2741.69059 2721.29484 -7.67237 20.76282 3.34714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3296697 -11.1815039 -11.3368996 0.2349809 -0.0927731 0.0508955
in kB -2.0169044 -1.9905280 -2.0181915 0.0418312 -0.0165154 0.0090604
external PRESSURE = -2.0085413 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
-----------------------------------------------------------------------------------------------
0.931E+02 -.312E+02 -.107E+03 -.920E+02 0.298E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 -.182E-03 0.384E-04 -.228E-04
0.522E+02 0.182E+03 0.271E+02 -.519E+02 -.179E+03 -.268E+02 -.318E+00 -.302E+01 -.278E+00 -.761E-04 -.154E-03 -.197E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.166E+01 -.258E+01 -.243E+00 -.121E-03 0.170E-04 -.316E-04
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.268E+01 -.174E+00 0.258E+01 -.706E-04 -.226E-03 0.876E-04
0.880E+02 -.526E+02 -.857E+02 -.852E+02 0.520E+02 0.844E+02 -.286E+01 0.556E+00 0.124E+01 0.159E-03 -.203E-03 0.152E-03
0.563E+02 -.147E+03 -.627E+02 -.541E+02 0.145E+03 0.615E+02 -.221E+01 0.168E+01 0.126E+01 0.331E-04 -.165E-03 0.115E-03
0.784E+02 0.545E+02 -.170E+01 -.806E+02 -.563E+02 0.137E+00 0.220E+01 0.184E+01 0.155E+01 -.206E-03 -.391E-04 -.278E-03
0.112E+03 0.228E+02 -.217E+02 -.112E+03 -.257E+02 0.233E+02 0.136E+00 0.289E+01 -.164E+01 -.175E-03 0.602E-04 -.540E-04
-.315E+02 -.159E+03 0.260E+02 0.332E+02 0.162E+03 -.272E+02 -.165E+01 -.250E+01 0.119E+01 0.237E-03 0.509E-03 -.436E-03
-.610E+02 0.938E+02 0.731E+02 0.626E+02 -.948E+02 -.739E+02 -.161E+01 0.103E+01 0.876E+00 0.968E-03 0.330E-03 -.148E-03
0.901E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.756E+02 0.190E+00 0.220E+01 -.136E+01 0.677E-03 -.739E-03 -.579E-03
-.236E+02 -.478E+02 -.469E+02 0.218E+02 0.506E+02 0.472E+02 0.172E+01 -.277E+01 -.346E+00 -.157E-04 -.134E-03 0.218E-03
-.366E+02 -.867E+02 -.563E+02 0.345E+02 0.863E+02 0.590E+02 0.201E+01 0.413E+00 -.261E+01 -.460E-05 -.158E-03 0.200E-04
-.201E+03 0.100E+03 0.500E+02 0.203E+03 -.103E+03 -.515E+02 -.198E+01 0.221E+01 0.150E+01 -.130E-03 -.199E-03 0.690E-03
0.598E+02 0.956E+02 0.862E+02 -.616E+02 -.959E+02 -.878E+02 0.185E+01 0.354E+00 0.160E+01 -.229E-03 0.732E-03 0.628E-03
0.830E+02 0.107E+03 -.977E+02 -.843E+02 -.107E+03 0.996E+02 0.137E+01 0.194E+00 -.192E+01 0.133E-02 0.369E-03 0.141E-02
-.933E+02 -.644E+02 0.260E+03 0.129E+03 0.615E+02 -.270E+03 -.359E+02 0.288E+01 0.104E+02 -.443E-04 0.212E-04 -.327E-03
0.658E+02 -.552E+02 -.103E+03 -.726E+02 0.522E+02 0.121E+03 0.685E+01 0.302E+01 -.176E+02 -.340E-03 0.214E-03 -.630E-03
0.584E+02 -.111E+03 0.243E+03 -.246E+02 0.102E+03 -.241E+03 -.338E+02 0.896E+01 -.155E+01 -.607E-04 -.231E-04 -.174E-03
0.227E+03 -.228E+03 -.522E+02 -.211E+03 0.261E+03 0.438E+02 -.159E+02 -.332E+02 0.837E+01 -.155E-03 0.517E-04 0.851E-04
-.201E+02 0.263E+02 0.288E+03 0.503E+01 -.551E+02 -.307E+03 0.151E+02 0.289E+02 0.186E+02 0.911E-04 -.115E-03 0.133E-03
-.193E+03 0.454E+02 -.833E+02 0.199E+03 -.436E+02 0.981E+02 -.547E+01 -.186E+01 -.148E+02 -.688E-04 -.581E-03 0.609E-03
-.805E+02 -.115E+03 0.249E+03 0.703E+02 0.819E+02 -.254E+03 0.102E+02 0.329E+02 0.562E+01 0.119E-04 -.291E-03 -.981E-04
-.303E+03 -.171E+03 -.281E+02 0.329E+03 0.157E+03 0.456E+01 -.263E+02 0.137E+02 0.235E+02 -.116E-03 -.232E-03 0.667E-04
-.183E+02 0.481E+02 -.618E+01 0.182E+02 -.497E+02 0.658E+01 0.924E-01 0.161E+01 -.393E+00 0.876E-03 0.753E-04 -.721E-03
0.902E+02 0.408E+02 -.200E+03 -.891E+02 -.561E+02 0.203E+03 -.115E+01 0.153E+02 -.315E+01 0.153E-03 0.406E-03 0.435E-04
-.129E+02 -.120E+03 0.599E+02 -.814E+00 0.120E+03 -.644E+02 0.137E+02 -.156E+00 0.463E+01 0.486E-03 0.400E-03 -.147E-03
-.287E+02 0.124E+03 0.460E+00 0.276E+02 -.124E+03 -.699E-01 0.107E+01 0.596E+00 -.409E+00 0.252E-03 0.338E-03 0.151E-02
-.601E+02 0.766E+02 -.208E+03 0.467E+02 -.820E+02 0.214E+03 0.134E+02 0.532E+01 -.615E+01 -.347E-03 -.112E-03 0.617E-03
-.679E+02 0.179E+03 0.985E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.110E+01 0.583E+01 0.129E-03 0.382E-03 0.466E-03
0.428E+02 0.277E+02 -.719E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.700E-04 -.318E-05 0.355E-04
0.782E+01 -.737E+02 -.427E+02 -.669E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.177E+01 -.407E-04 0.518E-04 0.142E-04
0.441E+02 -.467E+02 0.772E+02 -.503E+02 0.501E+02 -.811E+02 0.614E+01 -.339E+01 0.394E+01 -.229E-04 0.137E-04 -.565E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.544E+02 0.718E+00 0.230E+01 -.482E+01 -.353E-04 -.584E-04 -.221E-04
-.376E+02 0.597E+02 0.336E+02 0.422E+02 -.617E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.193E-04 -.602E-04 -.680E-04
0.483E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 -.202E-04 -.410E-04 -.524E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 -.130E-04 0.311E-05 -.483E-06
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.279E-04 0.128E-04 -.232E-05
0.194E+01 0.677E+02 0.276E+02 0.130E+01 -.717E+02 -.294E+02 -.325E+01 0.394E+01 0.175E+01 -.330E-04 0.121E-04 -.130E-04
0.632E+02 -.605E+02 0.930E+02 -.678E+02 0.646E+02 -.987E+02 0.458E+01 -.405E+01 0.565E+01 0.364E-05 -.155E-04 -.111E-04
0.112E+03 0.444E+00 -.448E+02 -.120E+03 -.235E+01 0.481E+02 0.740E+01 0.189E+01 -.335E+01 0.140E-04 0.183E-04 0.433E-05
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.870E+00 0.286E+01 0.861E-04 0.642E-04 -.836E-04
0.642E+01 -.625E+02 -.269E+02 -.649E+01 0.649E+02 0.288E+02 0.632E-01 -.245E+01 -.190E+01 0.560E-04 0.141E-03 -.345E-04
-.168E+02 0.410E+02 -.854E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.215E+01 -.159E+01 0.155E-03 0.614E-05 -.123E-04
-.891E+01 0.225E+02 0.551E+02 0.902E+01 -.232E+02 -.581E+02 -.112E+00 0.729E+00 0.299E+01 0.121E-03 0.244E-04 -.299E-04
0.246E+02 0.596E+02 -.141E+01 -.266E+02 -.616E+02 0.151E+00 0.195E+01 0.205E+01 0.125E+01 -.368E-05 -.183E-03 -.135E-03
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.246E-03 -.124E-03 -.626E-05
0.849E+02 -.191E+02 -.258E+02 -.916E+02 0.213E+02 0.246E+02 0.673E+01 -.223E+01 0.113E+01 -.560E-03 0.218E-03 -.524E-04
-.196E+02 -.434E+02 -.780E+02 0.230E+02 0.477E+02 0.827E+02 -.337E+01 -.423E+01 -.474E+01 0.315E-03 0.390E-03 0.418E-03
-.452E+02 -.386E+02 0.670E+02 0.500E+02 0.408E+02 -.720E+02 -.480E+01 -.217E+01 0.496E+01 -.722E-04 -.378E-04 0.139E-03
-.562E+01 -.537E+02 -.597E+02 0.676E+01 0.569E+02 0.659E+02 -.115E+01 -.318E+01 -.629E+01 0.756E-04 -.602E-04 -.195E-03
-.195E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.542E+00 -.973E-01 -.523E+01 -.237E-04 -.602E-04 0.371E-04
-.926E+02 0.163E+02 -.774E+01 0.975E+02 -.181E+02 0.689E+01 -.489E+01 0.181E+01 0.851E+00 -.237E-04 -.548E-04 0.127E-04
-.347E+02 -.622E+02 0.742E+02 0.376E+02 0.690E+02 -.770E+02 -.295E+01 -.687E+01 0.289E+01 0.363E-04 0.334E-04 -.171E-04
0.164E+02 -.342E+01 -.799E+02 -.164E+02 0.243E+01 0.852E+02 0.448E-01 0.986E+00 -.528E+01 0.561E-04 -.716E-04 0.403E-04
0.465E+02 0.254E+02 0.755E+01 -.497E+02 -.290E+02 -.988E+01 0.326E+01 0.364E+01 0.233E+01 0.495E-04 -.228E-04 0.297E-04
0.424E+02 -.632E+02 -.920E+01 -.446E+02 0.680E+02 0.841E+01 0.215E+01 -.482E+01 0.784E+00 0.298E-04 -.530E-04 0.238E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.864E+02 -.160E+02 0.167E+00 -.493E+01 0.213E+01 0.812E-05 -.539E-04 0.297E-04
0.469E+01 -.349E+02 -.733E+02 -.445E+01 0.355E+02 0.786E+02 -.235E+00 -.556E+00 -.532E+01 0.540E-05 -.379E-04 0.358E-04
0.626E+02 -.139E+02 -.413E+00 -.674E+02 0.116E+02 -.683E+00 0.474E+01 0.232E+01 0.109E+01 0.228E-04 -.390E-04 0.266E-04
-.344E+02 -.887E+02 0.866E+02 0.363E+02 0.950E+02 -.916E+02 -.199E+01 -.629E+01 0.504E+01 -.645E-05 -.663E-04 -.791E-05
-.367E+02 -.898E+02 -.714E+02 0.370E+02 0.958E+02 0.771E+02 -.350E+00 -.602E+01 -.571E+01 -.165E-04 -.538E-04 0.108E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.722E+00 0.157E+00 0.298E+01 0.129E-04 0.384E-04 0.822E-04
-.702E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 -.129E-03 -.102E-04 0.148E-03
0.384E+02 0.423E+02 -.556E+00 -.410E+02 -.436E+02 0.154E+01 0.263E+01 0.134E+01 -.981E+00 -.868E-05 0.739E-04 0.106E-03
0.818E+01 0.470E+00 0.514E+02 -.872E+01 0.132E+01 -.539E+02 0.538E+00 -.178E+01 0.249E+01 -.136E-04 0.101E-03 0.557E-04
0.395E+02 -.353E+01 -.262E+02 -.418E+02 0.553E+01 0.264E+02 0.231E+01 -.200E+01 -.199E+00 0.300E-03 -.709E-04 0.163E-03
0.195E+02 0.562E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.109E+01 0.286E+01 -.389E+00 0.213E-03 0.235E-03 0.131E-03
-.272E+02 -.582E+02 -.544E+02 0.286E+02 0.651E+02 0.560E+02 -.133E+01 -.688E+01 -.165E+01 -.173E-03 -.853E-03 -.188E-03
-.749E+02 0.568E+02 -.445E+02 0.805E+02 -.609E+02 0.459E+02 -.567E+01 0.412E+01 -.147E+01 -.723E-03 0.528E-03 -.179E-03
-.693E+02 0.113E+02 0.646E+02 0.744E+02 -.983E+01 -.694E+02 -.512E+01 -.152E+01 0.478E+01 0.260E-03 0.130E-03 -.154E-03
-.343E+02 0.829E+02 -.330E+02 0.363E+02 -.884E+02 0.373E+02 -.195E+01 0.542E+01 -.431E+01 0.105E-03 -.169E-03 0.273E-03
-----------------------------------------------------------------------------------------------
0.400E+02 -.591E+02 -.319E+02 -.568E-13 0.711E-13 -.497E-13 -.400E+02 0.590E+02 0.319E+02 0.324E-02 0.467E-03 0.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07654 10.58436 4.58365 -0.000073 -0.003572 -0.002267
7.63345 7.97837 3.85319 -0.005532 0.000064 -0.000001
3.72751 9.15975 3.10389 -0.003817 -0.000652 0.001374
19.73049 12.73535 7.60535 0.004265 0.004507 -0.002251
16.83163 11.57803 7.62462 0.007343 -0.000664 0.003177
18.23162 15.47618 7.60232 0.001006 0.009387 -0.005380
7.69280 9.84187 3.95632 0.011935 0.005667 -0.012662
4.67538 10.75275 3.36971 -0.015158 0.009700 0.000299
10.43814 10.82807 5.09773 -0.005023 -0.027149 0.010294
13.11425 9.53813 5.11157 -0.001838 0.002605 -0.006866
10.86900 8.48521 6.96504 0.001056 0.016165 -0.009373
18.54628 11.45689 6.88859 0.000768 -0.002165 0.007875
19.66021 14.46762 6.93086 -0.018807 -0.005944 0.004199
19.45688 8.40469 6.83475 -0.004127 0.013433 0.003573
17.50740 6.37784 5.77731 0.010454 0.005993 -0.013350
17.35519 7.29166 8.70115 -0.006574 -0.000298 0.024908
8.06940 10.50231 2.48737 0.011617 -0.019752 0.016043
8.89485 10.24550 5.01869 0.005889 0.006427 -0.005923
5.40829 11.26731 1.95374 0.010445 -0.006861 0.016098
3.61547 11.97501 3.77835 0.057709 0.006077 -0.023008
18.47943 11.62060 5.24358 0.003906 0.022197 -0.008355
19.14165 9.96304 7.25397 -0.001374 -0.007600 0.000472
19.54104 14.24871 5.27377 -0.002226 0.007601 -0.005645
21.08568 15.29873 7.16554 0.015976 0.023115 0.013115
11.48151 9.57103 5.72474 -0.006553 0.008160 -0.001031
9.99310 9.24024 8.24590 -0.035525 -0.012940 -0.024529
13.77547 11.13194 5.20377 -0.030335 0.004405 0.110468
18.09510 7.36176 7.10514 0.007241 -0.000883 -0.017783
18.40917 7.66860 10.00719 0.011536 -0.036299 -0.004144
18.55710 5.12280 5.21702 0.014719 0.042684 -0.048260
5.72651 10.01266 5.46052 0.003928 0.004679 0.001886
6.31181 11.60153 4.94487 0.001913 -0.002332 -0.002256
7.30552 10.90890 2.02735 -0.012102 -0.000084 -0.004276
7.47852 7.51799 4.84043 -0.004067 -0.000233 0.001984
8.58495 7.59774 3.45196 0.000759 -0.005249 -0.003272
6.82988 7.63834 3.18238 -0.002157 -0.007645 -0.001529
2.93211 9.28494 2.35292 0.003408 0.001566 0.003216
3.26065 8.80627 4.03687 -0.001255 0.001417 -0.002123
4.39833 8.36231 2.74983 -0.004358 -0.000693 0.000791
4.85385 11.73273 1.30843 -0.016043 0.012769 -0.016779
2.76385 11.72665 4.16592 -0.045128 -0.016943 0.021042
10.93038 11.22917 3.75096 0.006950 0.003409 -0.008004
10.40228 12.00414 6.01390 -0.004400 0.007218 0.005465
13.83199 8.48716 5.89797 0.004998 -0.003959 0.004188
13.17542 9.19164 3.65941 0.000491 0.002074 0.002874
9.92532 7.50309 6.35925 -0.002507 -0.004765 -0.003028
12.05310 7.80007 7.55299 0.004069 -0.003467 0.004892
9.04395 9.56918 8.07984 0.022020 -0.012222 0.001517
10.47138 9.85013 8.90452 0.009740 0.017343 0.017224
14.45891 11.43093 4.51379 0.047497 0.017589 -0.044513
13.95072 11.57701 6.10372 -0.008019 -0.032289 -0.061974
19.60840 12.76534 8.70163 0.002155 0.006541 0.004782
20.75302 12.36169 7.41700 -0.002203 -0.001098 -0.000789
18.84687 12.46839 4.91407 -0.006530 -0.024422 0.013800
16.83315 11.38110 8.70729 0.004877 0.000173 -0.000153
16.16941 10.83875 7.14859 0.001376 -0.006545 -0.001120
16.39728 12.57629 7.46047 -0.000382 0.004672 -0.003417
18.20889 16.48528 7.16209 -0.002628 -0.004585 0.001903
18.29465 15.58653 8.69675 0.004110 -0.000686 -0.010819
17.26881 14.99348 7.37647 0.001381 0.001901 -0.001660
19.77486 14.99919 4.70466 0.002879 -0.006985 0.003562
21.09752 15.99628 7.83844 -0.002210 -0.006080 -0.004361
19.80172 8.30323 5.38322 0.002531 0.001631 0.003573
20.63199 7.99529 7.65676 -0.001511 -0.000725 0.001458
16.25417 5.73870 6.26939 -0.008766 0.001596 0.006303
17.26300 7.23388 4.58237 0.001787 0.001464 0.007159
16.23640 8.27676 8.79554 -0.000768 -0.008994 -0.000478
16.84166 5.90170 8.87598 0.006336 -0.000827 -0.001361
18.60676 8.64090 10.22767 0.002446 0.020882 0.004021
19.22161 7.08782 10.20359 -0.021068 0.016395 -0.003600
19.29458 5.34350 4.55036 -0.033939 -0.009661 0.025374
18.84216 4.36502 5.83216 0.005488 -0.026237 0.017432
-----------------------------------------------------------------------------------
total drift: -0.003626 -0.025252 -0.004798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5141731296 eV
energy without entropy= -383.5641583212 energy(sigma->0) = -383.53083486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.265 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.335 1.959
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 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 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
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 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 717.790
User time (sec): 645.112
System time (sec): 72.678
Elapsed time (sec): 720.203
Maximum memory used (kb): 1305208.
Average memory used (kb): N/A
Minor page faults: 382137
Major page faults: 0
Voluntary context switches: 12800