iterations/neb0_image07_iter29_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 04:14:19
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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.644 0.641 0.481- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.549 0.583 0.490- 56 1.10 55 1.10 57 1.11 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.366- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.362- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.604 0.577 0.436- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.568 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.563 0.368 0.554- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.278- 41 0.97 8 1.67
21 0.599 0.585 0.326- 54 0.98 12 1.66
22 0.623 0.501 0.457- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.66
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73
27 0.468 0.556 0.362- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 15 1.76 16 1.76
29 0.598 0.386 0.641- 70 1.02 69 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.356- 1 1.10
33 0.260 0.542 0.161- 17 0.98
34 0.265 0.373 0.349- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.304- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.424 0.418- 10 1.51
45 0.454 0.453 0.266- 10 1.50
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.496 0.567 0.323- 27 1.02
51 0.471 0.577 0.423- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.678 0.622 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.549 0.575 0.563- 5 1.10
56 0.531 0.541 0.458- 5 1.10
57 0.532 0.631 0.474- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.559 0.365 0.280- 15 1.49
67 0.525 0.417 0.561- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.654- 29 1.02
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218508820 0.526280260 0.331507790
0.270488480 0.396026760 0.282851180
0.140297100 0.455046780 0.232817990
0.643759050 0.640578180 0.481133970
0.548867070 0.582658660 0.490043270
0.591763220 0.776608270 0.480982450
0.272371650 0.489222320 0.289607400
0.171833430 0.534781500 0.250626820
0.363596780 0.538607160 0.365503920
0.451364980 0.473490300 0.362344420
0.377931200 0.420784530 0.490772200
0.604440880 0.576751570 0.435746400
0.639589230 0.726737680 0.435963350
0.632653980 0.422744010 0.429576180
0.567610610 0.321592110 0.359089560
0.562502290 0.367505110 0.554260630
0.284988180 0.522062760 0.191652090
0.312070830 0.509934570 0.360744350
0.196278190 0.560844650 0.156371360
0.136421940 0.595789210 0.277768120
0.598959980 0.584561020 0.326092560
0.622733300 0.500862740 0.457346920
0.635013200 0.715399680 0.325671710
0.687066920 0.768113190 0.451616490
0.397728700 0.474706680 0.406931890
0.348960420 0.459060240 0.576220300
0.468499960 0.556062570 0.361907860
0.587177590 0.370954250 0.447942560
0.597967610 0.386331320 0.640823240
0.602526720 0.258797790 0.321529880
0.206904040 0.497675780 0.389998110
0.226403300 0.577100440 0.355668080
0.259521930 0.542473730 0.161073890
0.265310510 0.372998310 0.348662810
0.302207820 0.377020410 0.256054000
0.243716690 0.379031990 0.238084450
0.113773420 0.461254300 0.182782190
0.124751010 0.437366630 0.295031030
0.162673890 0.415179240 0.209262550
0.177746880 0.583748390 0.113069190
0.108052090 0.583303090 0.303750820
0.380087130 0.558347500 0.275662990
0.362880500 0.597374250 0.427050520
0.477045790 0.423714370 0.417547110
0.454465730 0.452922180 0.266061510
0.346579010 0.371695110 0.450224210
0.417793250 0.387078530 0.529479020
0.317397220 0.475708430 0.564734870
0.365068270 0.489691220 0.619862370
0.495664630 0.566788340 0.323428660
0.471223000 0.577444220 0.423464800
0.637894740 0.641040040 0.553746870
0.677796470 0.621866410 0.469024800
0.611702870 0.625966260 0.301996280
0.548777010 0.574896650 0.562886920
0.530620170 0.541237290 0.458320690
0.532296740 0.630607360 0.474290200
0.591032960 0.827027650 0.451548870
0.593809610 0.782235490 0.553901880
0.559651120 0.752581650 0.465809190
0.643005380 0.752764620 0.287652510
0.687300400 0.802875410 0.496563430
0.644033930 0.418079460 0.332826780
0.671834430 0.402718470 0.484553340
0.525906010 0.289688590 0.392165760
0.559477790 0.364622830 0.279682920
0.525473460 0.416956880 0.561417780
0.545320880 0.298109530 0.565990410
0.604213240 0.435008630 0.656266340
0.624911070 0.357134640 0.654461130
0.627228040 0.270006960 0.277530740
0.612153140 0.221065790 0.362771220
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)
0.21850882 0.52628026 0.33150779
0.27048848 0.39602676 0.28285118
0.14029710 0.45504678 0.23281799
0.64375905 0.64057818 0.48113397
0.54886707 0.58265866 0.49004327
0.59176322 0.77660827 0.48098245
0.27237165 0.48922232 0.28960740
0.17183343 0.53478150 0.25062682
0.36359678 0.53860716 0.36550392
0.45136498 0.47349030 0.36234442
0.37793120 0.42078453 0.49077220
0.60444088 0.57675157 0.43574640
0.63958923 0.72673768 0.43596335
0.63265398 0.42274401 0.42957618
0.56761061 0.32159211 0.35908956
0.56250229 0.36750511 0.55426063
0.28498818 0.52206276 0.19165209
0.31207083 0.50993457 0.36074435
0.19627819 0.56084465 0.15637136
0.13642194 0.59578921 0.27776812
0.59895998 0.58456102 0.32609256
0.62273330 0.50086274 0.45734692
0.63501320 0.71539968 0.32567171
0.68706692 0.76811319 0.45161649
0.39772870 0.47470668 0.40693189
0.34896042 0.45906024 0.57622030
0.46849996 0.55606257 0.36190786
0.58717759 0.37095425 0.44794256
0.59796761 0.38633132 0.64082324
0.60252672 0.25879779 0.32152988
0.20690404 0.49767578 0.38999811
0.22640330 0.57710044 0.35566808
0.25952193 0.54247373 0.16107389
0.26531051 0.37299831 0.34866281
0.30220782 0.37702041 0.25605400
0.24371669 0.37903199 0.23808445
0.11377342 0.46125430 0.18278219
0.12475101 0.43736663 0.29503103
0.16267389 0.41517924 0.20926255
0.17774688 0.58374839 0.11306919
0.10805209 0.58330309 0.30375082
0.38008713 0.55834750 0.27566299
0.36288050 0.59737425 0.42705052
0.47704579 0.42371437 0.41754711
0.45446573 0.45292218 0.26606151
0.34657901 0.37169511 0.45022421
0.41779325 0.38707853 0.52947902
0.31739722 0.47570843 0.56473487
0.36506827 0.48969122 0.61986237
0.49566463 0.56678834 0.32342866
0.47122300 0.57744422 0.42346480
0.63789474 0.64104004 0.55374687
0.67779647 0.62186641 0.46902480
0.61170287 0.62596626 0.30199628
0.54877701 0.57489665 0.56288692
0.53062017 0.54123729 0.45832069
0.53229674 0.63060736 0.47429020
0.59103296 0.82702765 0.45154887
0.59380961 0.78223549 0.55390188
0.55965112 0.75258165 0.46580919
0.64300538 0.75276462 0.28765251
0.68730040 0.80287541 0.49656343
0.64403393 0.41807946 0.33282678
0.67183443 0.40271847 0.48455334
0.52590601 0.28968859 0.39216576
0.55947779 0.36462283 0.27968292
0.52547346 0.41695688 0.56141778
0.54532088 0.29810953 0.56599041
0.60421324 0.43500863 0.65626634
0.62491107 0.35713464 0.65446113
0.62722804 0.27000696 0.27753074
0.61215314 0.22106579 0.36277122
position of ions in cartesian coordinates (Angst):
6.55526460 10.52560520 4.97261685
8.11465440 7.92053520 4.24276770
4.20891300 9.10093560 3.49226985
19.31277150 12.81156360 7.21700955
16.46601210 11.65317320 7.35064905
17.75289660 15.53216540 7.21473675
8.17114950 9.78444640 4.34411100
5.15500290 10.69563000 3.75940230
10.90790340 10.77214320 5.48255880
13.54094940 9.46980600 5.43516630
11.33793600 8.41569060 7.36158300
18.13322640 11.53503140 6.53619600
19.18767690 14.53475360 6.53945025
18.97961940 8.45488020 6.44364270
17.02831830 6.43184220 5.38634340
16.87506870 7.35010220 8.31390945
8.54964540 10.44125520 2.87478135
9.36212490 10.19869140 5.41116525
5.88834570 11.21689300 2.34557040
4.09265820 11.91578420 4.16652180
17.96879940 11.69122040 4.89138840
18.68199900 10.01725480 6.86020380
19.05039600 14.30799360 4.88507565
20.61200760 15.36226380 6.77424735
11.93186100 9.49413360 6.10397835
10.46881260 9.18120480 8.64330450
14.05499880 11.12125140 5.42861790
17.61532770 7.41908500 6.71913840
17.93902830 7.72662640 9.61234860
18.07580160 5.17595580 4.82294820
6.20712120 9.95351560 5.84997165
6.79209900 11.54200880 5.33502120
7.78565790 10.84947460 2.41610835
7.95931530 7.45996620 5.22994215
9.06623460 7.54040820 3.84081000
7.31150070 7.58063980 3.57126675
3.41320260 9.22508600 2.74173285
3.74253030 8.74733260 4.42546545
4.88021670 8.30358480 3.13893825
5.33240640 11.67496780 1.69603785
3.24156270 11.66606180 4.55626230
11.40261390 11.16695000 4.13494485
10.88641500 11.94748500 6.40575780
14.31137370 8.47428740 6.26320665
13.63397190 9.05844360 3.99092265
10.39737030 7.43390220 6.75336315
12.53379750 7.74157060 7.94218530
9.52191660 9.51416860 8.47102305
10.95204810 9.79382440 9.29793555
14.86993890 11.33576680 4.85142990
14.13669000 11.54888440 6.35197200
19.13684220 12.82080080 8.30620305
20.33389410 12.43732820 7.03537200
18.35108610 12.51932520 4.52994420
16.46331030 11.49793300 8.44330380
15.91860510 10.82474580 6.87481035
15.96890220 12.61214720 7.11435300
17.73098880 16.54055300 6.77323305
17.81428830 15.64470980 8.30852820
16.78953360 15.05163300 6.98713785
19.29016140 15.05529240 4.31478765
20.61901200 16.05750820 7.44845145
19.32101790 8.36158920 4.99240170
20.15503290 8.05436940 7.26830010
15.77718030 5.79377180 5.88248640
16.78433370 7.29245660 4.19524380
15.76420380 8.33913760 8.42126670
16.35962640 5.96219060 8.48985615
18.12639720 8.70017260 9.84399510
18.74733210 7.14269280 9.81691695
18.81684120 5.40013920 4.16296110
18.36459420 4.42131580 5.44156830
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2385
Maximum index for augmentation-charges 1425 (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) : 0.1449787E+04 (-0.4422805E+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 = 15066.35091494
-Hartree energ DENC = -20583.57963529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22854433
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01233382
eigenvalues EBANDS = -1103.05056075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.78688160 eV
energy without entropy = 1449.79921542 energy(sigma->0) = 1449.79099287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222672E+04 (-0.1146279E+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 = 15066.35091494
-Hartree energ DENC = -20583.57963529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22854433
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04701025
eigenvalues EBANDS = -2325.78220748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.11457893 eV
energy without entropy = 227.06756869 energy(sigma->0) = 227.09890885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5886319E+03 (-0.5851056E+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 = 15066.35091494
-Hartree energ DENC = -20583.57963529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22854433
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02783114
eigenvalues EBANDS = -2914.39495076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.51734345 eV
energy without entropy = -361.54517459 energy(sigma->0) = -361.52662049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7135062E+02 (-0.7109317E+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 = 15066.35091494
-Hartree energ DENC = -20583.57963529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22854433
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03866669
eigenvalues EBANDS = -2985.75641067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.86796782 eV
energy without entropy = -432.90663451 energy(sigma->0) = -432.88085671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1629513E+01 (-0.1626608E+01)
number of electron 183.9999953 magnetization
augmentation part 8.2756709 magnetization
Broyden mixing:
rms(total) = 0.42574E+01 rms(broyden)= 0.42549E+01
rms(prec ) = 0.44168E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -20583.57963529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22854433
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03912705
eigenvalues EBANDS = -2987.38638376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49748055 eV
energy without entropy = -434.53660759 energy(sigma->0) = -434.51052290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4569404E+02 (-0.1474997E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3818766 magnetization
Broyden mixing:
rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01
rms(prec ) = 0.21156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21011.07608487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.43372415
PAW double counting = 10123.78962751 -9978.28958829
entropy T*S EENTRO = 0.03858200
eigenvalues EBANDS = -2534.29232076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80343973 eV
energy without entropy = -388.84202173 energy(sigma->0) = -388.81630039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3430259E+01 (-0.1306102E+01)
number of electron 183.9999956 magnetization
augmentation part 6.0943741 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21153.57176596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57151414
PAW double counting = 15019.65118188 -14874.87094180
entropy T*S EENTRO = 0.01992915
eigenvalues EBANDS = -2395.76571883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37318088 eV
energy without entropy = -385.39311003 energy(sigma->0) = -385.37982393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467026E+01 (-0.1832427E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1875717 magnetization
Broyden mixing:
rms(total) = 0.43030E+00 rms(broyden)= 0.43024E+00
rms(prec ) = 0.45019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.2564 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21227.82064526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55521956
PAW double counting = 17260.38089106 -17115.81406447
entropy T*S EENTRO = 0.05263410
eigenvalues EBANDS = -2323.85281019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90615467 eV
energy without entropy = -383.95878877 energy(sigma->0) = -383.92369937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5185912E+00 (-0.1597396E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1642561 magnetization
Broyden mixing:
rms(total) = 0.11445E+00 rms(broyden)= 0.11427E+00
rms(prec ) = 0.13458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
2.3340 1.0705 1.0705 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21310.56674461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59362018
PAW double counting = 18904.04882305 -18759.77751497
entropy T*S EENTRO = 0.03209671
eigenvalues EBANDS = -2244.31046434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38756345 eV
energy without entropy = -383.41966016 energy(sigma->0) = -383.39826235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7286463E-01 (-0.1819319E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1531415 magnetization
Broyden mixing:
rms(total) = 0.95888E-01 rms(broyden)= 0.95815E-01
rms(prec ) = 0.11191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.3039 1.1317 0.9369 0.7716 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21330.92609538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21054435
PAW double counting = 19027.60368464 -18883.32116370
entropy T*S EENTRO = 0.04054084
eigenvalues EBANDS = -2224.51483011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31469882 eV
energy without entropy = -383.35523967 energy(sigma->0) = -383.32821244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2699898E-01 (-0.1118728E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1487576 magnetization
Broyden mixing:
rms(total) = 0.88178E-01 rms(broyden)= 0.88043E-01
rms(prec ) = 0.10585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.2584 1.0695 1.0695 1.2935 0.9249 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21339.22861098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33129653
PAW double counting = 19013.37826690 -18869.05889325
entropy T*S EENTRO = 0.05579480
eigenvalues EBANDS = -2216.35817437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28769984 eV
energy without entropy = -383.34349464 energy(sigma->0) = -383.30629811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1513982E-01 (-0.1429189E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1487358 magnetization
Broyden mixing:
rms(total) = 0.11020E+00 rms(broyden)= 0.10989E+00
rms(prec ) = 0.12544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.0411 1.9336 1.0679 1.0679 0.6825 0.6825 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21351.41971167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51749814
PAW double counting = 18999.63445519 -18855.26763624
entropy T*S EENTRO = 0.05269853
eigenvalues EBANDS = -2204.38248450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27256002 eV
energy without entropy = -383.32525855 energy(sigma->0) = -383.29012620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2775838E-01 (-0.1291863E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1500257 magnetization
Broyden mixing:
rms(total) = 0.42994E-01 rms(broyden)= 0.42605E-01
rms(prec ) = 0.57073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
2.3428 2.3428 1.0959 1.0959 0.7677 0.6089 0.6089 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21362.69256418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70569334
PAW double counting = 18991.08421923 -18846.68800396
entropy T*S EENTRO = 0.05416751
eigenvalues EBANDS = -2193.30093412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24480164 eV
energy without entropy = -383.29896915 energy(sigma->0) = -383.26285748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9050331E-02 (-0.2142697E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1450047 magnetization
Broyden mixing:
rms(total) = 0.47456E-01 rms(broyden)= 0.47345E-01
rms(prec ) = 0.57988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.5784 2.5784 1.1268 1.1268 0.9642 0.7241 0.7241 0.3946 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21379.49050640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99029908
PAW double counting = 18987.84739026 -18843.41758130
entropy T*S EENTRO = 0.04936940
eigenvalues EBANDS = -2176.80734288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23575131 eV
energy without entropy = -383.28512070 energy(sigma->0) = -383.25220777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1778381E-02 (-0.1473333E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1428585 magnetization
Broyden mixing:
rms(total) = 0.72215E-01 rms(broyden)= 0.72143E-01
rms(prec ) = 0.81507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
2.8264 2.6441 1.1336 1.1336 1.0119 0.8198 0.8198 0.3921 0.3921 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21390.28871509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13697779
PAW double counting = 18974.65465478 -18830.20560510
entropy T*S EENTRO = 0.05317666
eigenvalues EBANDS = -2166.18063926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23752969 eV
energy without entropy = -383.29070635 energy(sigma->0) = -383.25525524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3646430E-02 (-0.3309506E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1428884 magnetization
Broyden mixing:
rms(total) = 0.23342E-01 rms(broyden)= 0.23147E-01
rms(prec ) = 0.28959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
3.1311 2.5561 1.1994 1.1994 1.0494 0.8402 0.8402 0.6476 0.4921 0.4921
0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21397.95453400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22936329
PAW double counting = 18962.15447283 -18817.69666172
entropy T*S EENTRO = 0.05145960
eigenvalues EBANDS = -2158.61060378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23388326 eV
energy without entropy = -383.28534286 energy(sigma->0) = -383.25103646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1022923E-01 (-0.5431946E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1423877 magnetization
Broyden mixing:
rms(total) = 0.15785E-01 rms(broyden)= 0.15748E-01
rms(prec ) = 0.20587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
4.1790 2.5280 2.0687 1.1100 1.1100 0.7878 0.7878 0.8951 0.8951 0.4587
0.4587 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21406.19860093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29596903
PAW double counting = 18947.92153705 -18803.45807022
entropy T*S EENTRO = 0.05037780
eigenvalues EBANDS = -2150.44794576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24411248 eV
energy without entropy = -383.29449029 energy(sigma->0) = -383.26090509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1288159E-01 (-0.5990835E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1422248 magnetization
Broyden mixing:
rms(total) = 0.14661E-01 rms(broyden)= 0.14624E-01
rms(prec ) = 0.16382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
4.4725 2.5079 2.1422 1.1126 1.1061 1.1061 0.8184 0.8184 0.7081 0.7081
0.4517 0.4517 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21417.49968537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36969404
PAW double counting = 18927.67815184 -18783.20734986
entropy T*S EENTRO = 0.05075851
eigenvalues EBANDS = -2139.24118378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25699407 eV
energy without entropy = -383.30775259 energy(sigma->0) = -383.27391358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4097350E-02 (-0.1886652E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1430557 magnetization
Broyden mixing:
rms(total) = 0.14076E-01 rms(broyden)= 0.14058E-01
rms(prec ) = 0.15583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
4.5880 2.3610 2.3610 1.1383 1.1383 1.0556 0.8904 0.8904 0.6920 0.6920
0.5393 0.4540 0.4540 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21419.24588782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37740025
PAW double counting = 18927.14710767 -18782.67623345
entropy T*S EENTRO = 0.05154388
eigenvalues EBANDS = -2137.50764250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26109142 eV
energy without entropy = -383.31263531 energy(sigma->0) = -383.27827272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3620033E-02 (-0.2484922E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1424476 magnetization
Broyden mixing:
rms(total) = 0.15376E-01 rms(broyden)= 0.15373E-01
rms(prec ) = 0.16957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
5.5221 2.6147 2.6147 1.6941 1.2121 1.2121 0.8967 0.8967 0.7813 0.7813
0.8723 0.6916 0.4566 0.4566 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21420.22084993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38276373
PAW double counting = 18933.31975391 -18788.85056011
entropy T*S EENTRO = 0.05143126
eigenvalues EBANDS = -2136.53987086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26471146 eV
energy without entropy = -383.31614272 energy(sigma->0) = -383.28185521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1181385E-01 (-0.1700444E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1422283 magnetization
Broyden mixing:
rms(total) = 0.48816E-02 rms(broyden)= 0.48398E-02
rms(prec ) = 0.54209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
6.0915 2.6162 2.6162 1.9706 1.1307 1.1307 1.0580 0.8772 0.8772 0.7284
0.7284 0.6852 0.6852 0.4562 0.4562 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21423.44652408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37551607
PAW double counting = 18945.40564104 -18800.93638339
entropy T*S EENTRO = 0.05107004
eigenvalues EBANDS = -2133.31846552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27652530 eV
energy without entropy = -383.32759535 energy(sigma->0) = -383.29354865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1981791E-02 (-0.4835468E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1418869 magnetization
Broyden mixing:
rms(total) = 0.66559E-02 rms(broyden)= 0.66384E-02
rms(prec ) = 0.74286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
6.2771 2.7654 2.4671 1.5236 1.2875 1.2875 0.8972 0.8972 0.9051 0.7327
0.7327 0.7421 0.7421 0.6227 0.4563 0.4563 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21423.94851104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37560167
PAW double counting = 18944.64645876 -18800.17659681
entropy T*S EENTRO = 0.05086197
eigenvalues EBANDS = -2132.81894217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27850709 eV
energy without entropy = -383.32936907 energy(sigma->0) = -383.29546108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3968708E-03 (-0.1480687E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1420664 magnetization
Broyden mixing:
rms(total) = 0.31150E-02 rms(broyden)= 0.31073E-02
rms(prec ) = 0.35347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
6.5850 3.0854 2.3939 1.4436 1.2996 1.2996 1.1313 1.1313 0.9295 0.9295
0.7419 0.7419 0.7654 0.7654 0.6318 0.4562 0.4562 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.06859762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37458191
PAW double counting = 18942.82204255 -18798.35186013
entropy T*S EENTRO = 0.05117656
eigenvalues EBANDS = -2132.69886776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27890396 eV
energy without entropy = -383.33008052 energy(sigma->0) = -383.29596282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2379043E-02 (-0.1026040E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1419317 magnetization
Broyden mixing:
rms(total) = 0.18426E-02 rms(broyden)= 0.18384E-02
rms(prec ) = 0.22488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
7.1748 3.5064 2.3008 1.9879 1.5311 1.5311 1.1467 1.1467 0.8917 0.8917
0.7525 0.7525 0.8490 0.7519 0.7519 0.6781 0.4563 0.4563 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.44537652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37151976
PAW double counting = 18941.68293364 -18797.21283435
entropy T*S EENTRO = 0.05129463
eigenvalues EBANDS = -2132.32144069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28128301 eV
energy without entropy = -383.33257764 energy(sigma->0) = -383.29838122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2929692E-02 (-0.1708226E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1420395 magnetization
Broyden mixing:
rms(total) = 0.19688E-02 rms(broyden)= 0.19664E-02
rms(prec ) = 0.22673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
7.5905 3.8376 2.3744 2.3744 1.4063 1.4063 1.2337 1.1168 1.1168 0.9069
0.9069 0.7569 0.7569 0.8056 0.7359 0.7359 0.6595 0.4563 0.4563 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.77105618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36563054
PAW double counting = 18941.59970276 -18797.12906046
entropy T*S EENTRO = 0.05133483
eigenvalues EBANDS = -2131.99338473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28421270 eV
energy without entropy = -383.33554753 energy(sigma->0) = -383.30132431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8653648E-03 (-0.4442686E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1419261 magnetization
Broyden mixing:
rms(total) = 0.11216E-02 rms(broyden)= 0.11151E-02
rms(prec ) = 0.12641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
7.9413 4.1279 2.5627 2.5627 1.5837 1.5837 1.0814 1.0814 1.1197 1.1130
1.1130 0.7476 0.7476 0.7783 0.7783 0.8032 0.8032 0.4562 0.4562 0.3781
0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.87467316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36468135
PAW double counting = 18941.98106056 -18797.51033164
entropy T*S EENTRO = 0.05120029
eigenvalues EBANDS = -2131.88963600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28507806 eV
energy without entropy = -383.33627835 energy(sigma->0) = -383.30214483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6825845E-03 (-0.3441833E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1419460 magnetization
Broyden mixing:
rms(total) = 0.94326E-03 rms(broyden)= 0.94219E-03
rms(prec ) = 0.10499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
8.1530 4.7295 2.5771 2.5771 1.5505 1.5505 1.3501 1.1554 1.1554 1.1533
1.1533 0.8686 0.8686 0.7494 0.7494 0.7535 0.7535 0.3781 0.4562 0.4562
0.7672 0.6715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.90837363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36339120
PAW double counting = 18941.85116271 -18797.38020117
entropy T*S EENTRO = 0.05116963
eigenvalues EBANDS = -2131.85552993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28576065 eV
energy without entropy = -383.33693028 energy(sigma->0) = -383.30281719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2593144E-03 (-0.7866136E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1419524 magnetization
Broyden mixing:
rms(total) = 0.58802E-03 rms(broyden)= 0.58773E-03
rms(prec ) = 0.65163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
8.3916 5.0560 2.6905 2.6905 1.5694 1.5694 1.6310 1.2974 1.1132 1.1132
1.0277 1.0277 0.7494 0.7494 0.8942 0.7883 0.7883 0.8222 0.8222 0.3781
0.4562 0.4562 0.6622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.92688531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36300829
PAW double counting = 18941.92312486 -18797.45236261
entropy T*S EENTRO = 0.05119162
eigenvalues EBANDS = -2131.83671736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28601996 eV
energy without entropy = -383.33721159 energy(sigma->0) = -383.30308384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1347511E-03 (-0.5764303E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1419576 magnetization
Broyden mixing:
rms(total) = 0.23270E-03 rms(broyden)= 0.23083E-03
rms(prec ) = 0.27659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6190
8.3969 5.4460 2.8785 2.5529 1.5775 1.5775 1.6183 1.6183 1.2657 1.2657
1.1217 1.1217 0.7503 0.7503 0.8634 0.8634 0.7810 0.7810 0.3781 0.4562
0.4562 0.8350 0.8350 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.94121503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36299177
PAW double counting = 18941.81719012 -18797.34648544
entropy T*S EENTRO = 0.05120082
eigenvalues EBANDS = -2131.82245748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28615471 eV
energy without entropy = -383.33735554 energy(sigma->0) = -383.30322166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1001782E-03 (-0.3694368E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1419181 magnetization
Broyden mixing:
rms(total) = 0.29181E-03 rms(broyden)= 0.29114E-03
rms(prec ) = 0.32644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
8.5256 5.8061 3.2043 2.5776 2.0047 2.0047 1.5038 1.5038 1.1452 1.1452
1.1064 1.1064 0.9825 0.9825 0.7501 0.7501 0.8000 0.8000 0.8178 0.8178
0.3781 0.4562 0.4562 0.8139 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.95726770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36335568
PAW double counting = 18942.10287015 -18797.63232161
entropy T*S EENTRO = 0.05120138
eigenvalues EBANDS = -2131.80671333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28625489 eV
energy without entropy = -383.33745628 energy(sigma->0) = -383.30332202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4902793E-04 (-0.1871064E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1419128 magnetization
Broyden mixing:
rms(total) = 0.26310E-03 rms(broyden)= 0.26308E-03
rms(prec ) = 0.28650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
8.5893 5.9805 3.3353 2.4360 2.4360 1.6125 1.6125 1.6800 1.2771 1.2771
1.3560 1.1246 1.1246 0.7501 0.7501 0.3781 0.4562 0.4562 0.8645 0.8645
0.7798 0.7798 0.8565 0.8375 0.8375 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.96373763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36322524
PAW double counting = 18942.02523135 -18797.55470356
entropy T*S EENTRO = 0.05119887
eigenvalues EBANDS = -2131.80013874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28630392 eV
energy without entropy = -383.33750280 energy(sigma->0) = -383.30337021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2192058E-04 (-0.1438995E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1419216 magnetization
Broyden mixing:
rms(total) = 0.16032E-03 rms(broyden)= 0.15910E-03
rms(prec ) = 0.18296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
8.6314 6.3038 3.6306 2.5952 2.5952 1.5795 1.5795 1.4366 1.4366 1.4098
1.4098 0.3781 0.4562 0.4562 1.0136 1.0136 1.0023 1.0023 0.7503 0.7503
0.8574 0.8574 0.7849 0.7849 0.8871 0.8179 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.96887788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36312191
PAW double counting = 18941.82500678 -18797.35443676
entropy T*S EENTRO = 0.05118977
eigenvalues EBANDS = -2131.79495020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28632584 eV
energy without entropy = -383.33751562 energy(sigma->0) = -383.30338910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1341690E-04 (-0.6148455E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1419301 magnetization
Broyden mixing:
rms(total) = 0.70313E-04 rms(broyden)= 0.70237E-04
rms(prec ) = 0.83093E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
8.7335 6.4357 4.0092 2.6761 2.5159 1.6083 1.6083 1.4650 1.4650 1.5615
1.0938 1.0938 1.1786 1.1786 1.0858 1.0858 0.7502 0.7502 0.3781 0.4562
0.4562 0.8533 0.8533 0.7860 0.7860 0.8419 0.8419 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.97307237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36312739
PAW double counting = 18941.73982741 -18797.26924472
entropy T*S EENTRO = 0.05119615
eigenvalues EBANDS = -2131.79079364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28633926 eV
energy without entropy = -383.33753541 energy(sigma->0) = -383.30340464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8069774E-05 (-0.3985338E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1419301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.35091494
-Hartree energ DENC = -21424.97687083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36315338
PAW double counting = 18941.77152930 -18797.30093184
entropy T*S EENTRO = 0.05120286
eigenvalues EBANDS = -2131.78705073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28634733 eV
energy without entropy = -383.33755019 energy(sigma->0) = -383.30341495
--------------------------------------------------------------------------------------------------------
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 -57.5560 2 -57.4026 3 -57.9483 4 -57.6605 5 -57.5390
6 -58.0615 7 -93.0316 8 -93.4969 9 -93.0037 10 -92.7544
11 -92.7699 12 -93.1600 13 -93.6036 14 -93.1265 15 -92.8218
16 -92.7658 17 -79.3432 18 -79.6673 19 -80.4082 20 -80.2208
21 -79.5729 22 -79.8080 23 -80.5289 24 -80.3134 25 -71.9430
26 -72.2239 27 -72.1867 28 -71.9296 29 -72.1523 30 -72.3085
31 -41.6783 32 -41.5821 33 -43.3912 34 -41.1989 35 -41.1542
36 -41.2600 37 -41.7457 38 -41.7809 39 -41.7148 40 -44.7351
41 -44.6683 42 -39.6853 43 -39.7154 44 -39.6884 45 -39.6827
46 -39.7209 47 -39.8020 48 -42.9048 49 -42.9254 50 -42.8255
51 -42.8993 52 -41.8248 53 -41.7277 54 -43.5930 55 -41.3873
56 -41.3812 57 -41.4771 58 -41.8532 59 -41.8773 60 -41.8223
61 -44.8502 62 -44.7640 63 -39.9254 64 -39.8226 65 -39.8441
66 -39.8337 67 -39.7122 68 -39.7872 69 -42.8962 70 -42.9013
71 -43.0177 72 -43.0340
E-fermi : -5.1720 XC(G=0): -1.0226 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0958 2.00000
2 -24.9826 2.00000
3 -24.5495 2.00000
4 -24.4270 2.00000
5 -24.1827 2.00000
6 -24.0347 2.00000
7 -23.6642 2.00000
8 -23.5019 2.00000
9 -20.5464 2.00000
10 -20.4981 2.00000
11 -20.3223 2.00000
12 -20.3127 2.00000
13 -19.5335 2.00000
14 -19.4835 2.00000
15 -17.3456 2.00000
16 -17.2071 2.00000
17 -16.8595 2.00000
18 -16.6776 2.00000
19 -16.4236 2.00000
20 -16.2542 2.00000
21 -13.7303 2.00000
22 -13.5663 2.00000
23 -13.3903 2.00000
24 -13.1860 2.00000
25 -12.7715 2.00000
26 -12.7510 2.00000
27 -12.5852 2.00000
28 -12.4839 2.00000
29 -12.2772 2.00000
30 -12.0659 2.00000
31 -11.7224 2.00000
32 -11.5675 2.00000
33 -11.4207 2.00000
34 -11.3411 2.00000
35 -11.3155 2.00000
36 -11.2946 2.00000
37 -10.5586 2.00000
38 -10.5000 2.00000
39 -10.3037 2.00000
40 -10.1563 2.00000
41 -10.0528 2.00000
42 -9.9064 2.00000
43 -9.8928 2.00000
44 -9.7620 2.00000
45 -9.6703 2.00000
46 -9.6557 2.00000
47 -9.5471 2.00000
48 -9.5274 2.00000
49 -9.4349 2.00000
50 -9.3995 2.00000
51 -9.3011 2.00000
52 -9.2182 2.00000
53 -9.1366 2.00000
54 -9.0590 2.00000
55 -9.0538 2.00000
56 -8.8883 2.00000
57 -8.8431 2.00000
58 -8.6685 2.00000
59 -8.6296 2.00000
60 -8.6096 2.00000
61 -8.4920 2.00000
62 -8.4001 2.00000
63 -8.1986 2.00000
64 -8.1607 2.00000
65 -8.1505 2.00000
66 -8.0380 2.00000
67 -7.9134 2.00000
68 -7.8888 2.00000
69 -7.8622 2.00000
70 -7.7665 2.00000
71 -7.5322 2.00000
72 -7.4572 2.00000
73 -7.4437 2.00000
74 -7.3316 2.00000
75 -7.1960 2.00000
76 -7.1263 2.00000
77 -7.0562 2.00000
78 -7.0070 2.00000
79 -6.8893 2.00000
80 -6.8159 2.00000
81 -6.8067 2.00000
82 -6.6904 2.00000
83 -6.6848 2.00000
84 -6.5218 2.00000
85 -6.0992 2.00000
86 -6.0425 2.00000
87 -5.9049 2.00000
88 -5.8429 2.00002
89 -5.4070 2.07010
90 -5.3752 2.05345
91 -5.3369 1.99213
92 -5.3025 1.88430
93 -0.8384 -0.00000
94 -0.7472 -0.00000
95 -0.3905 -0.00000
96 -0.2853 -0.00000
97 -0.1922 -0.00000
98 -0.1102 -0.00000
99 -0.0296 -0.00000
100 0.0111 -0.00000
101 0.1625 0.00000
102 0.2545 0.00000
103 0.2686 0.00000
104 0.3432 0.00000
105 0.3893 0.00000
106 0.4119 0.00000
107 0.5219 0.00000
108 0.5601 0.00000
109 0.5745 0.00000
110 0.6231 0.00000
111 0.6635 0.00000
112 0.6797 0.00000
113 0.6972 0.00000
114 0.7161 0.00000
115 0.7627 0.00000
116 0.7948 0.00000
117 0.8130 0.00000
118 0.8288 0.00000
119 0.8526 0.00000
120 0.8780 0.00000
121 0.9132 0.00000
122 0.9291 0.00000
123 0.9678 0.00000
124 1.0616 0.00000
125 1.0758 0.00000
126 1.0870 0.00000
127 1.1101 0.00000
128 1.1508 0.00000
129 1.1771 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.255 -3.074 0.100 0.201 -0.037 0.015 0.031 -0.006
-3.074 1.330 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.158 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.002 1.601 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 4844.39643 4476.03365 5745.90812 689.29060 -471.13425 1252.25971
Hartree 6807.18710 6606.54091 8011.25080 598.22325 -402.55035 1211.05696
E(xc) -723.83773 -724.25538 -724.01361 0.20848 -0.29218 -0.05467
Local -13641.06160-13072.34194-15726.57384 -1282.21297 853.05149 -2467.24978
n-local -65.35007 -61.92707 -64.17050 -0.32167 0.08724 -1.76038
augment 10.86983 10.15237 10.03065 -0.32727 1.40945 0.00509
Kinetic 2746.90711 2741.95159 2722.84492 -3.48001 19.46497 7.29673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1261777 -11.0831131 -11.9607128 1.3804114 0.0363767 1.5536459
in kB -1.4466197 -1.9730125 -2.1292425 0.2457404 0.0064758 0.2765796
external PRESSURE = -1.8496249 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.106E+03 -.102E+03 0.297E+02 0.103E+03 -.120E+01 0.136E+01 0.327E+01 0.763E-04 -.465E-04 0.842E-04
0.619E+02 0.184E+03 0.279E+02 -.616E+02 -.181E+03 -.276E+02 -.322E+00 -.302E+01 -.292E+00 0.125E-03 0.631E-05 0.609E-04
0.158E+03 0.112E+03 0.251E+02 -.156E+03 -.109E+03 -.249E+02 -.167E+01 -.259E+01 -.239E+00 0.469E-04 0.123E-04 0.211E-04
-.143E+03 -.325E+02 -.103E+03 0.141E+03 0.330E+02 0.100E+03 0.219E+01 -.586E+00 0.260E+01 -.619E-04 0.492E-04 0.297E-05
0.581E+02 -.714E+02 -.112E+03 -.553E+02 0.712E+02 0.111E+03 -.273E+01 0.197E+00 0.780E+00 -.216E-03 0.838E-04 -.348E-04
0.508E+02 -.153E+03 -.629E+02 -.487E+02 0.151E+03 0.617E+02 -.211E+01 0.167E+01 0.120E+01 -.718E-04 -.901E-04 0.805E-04
0.892E+02 0.557E+02 0.762E-01 -.913E+02 -.575E+02 -.152E+01 0.209E+01 0.175E+01 0.145E+01 0.147E-03 -.475E-04 0.813E-04
0.121E+03 0.230E+02 -.212E+02 -.121E+03 -.259E+02 0.229E+02 0.959E-01 0.287E+01 -.171E+01 0.616E-04 -.576E-04 0.687E-04
-.129E+02 -.160E+03 0.245E+02 0.144E+02 0.162E+03 -.259E+02 -.151E+01 -.224E+01 0.144E+01 0.338E-03 -.311E-03 0.211E-03
-.392E+02 0.103E+03 0.790E+02 0.405E+02 -.103E+03 -.795E+02 -.148E+01 -.129E+00 0.400E+00 -.515E-03 0.189E-03 0.117E-03
0.239E+02 0.164E+03 -.811E+02 -.240E+02 -.166E+03 0.823E+02 0.207E+00 0.220E+01 -.120E+01 -.242E-04 0.419E-03 -.163E-03
-.560E+02 -.542E+02 -.464E+02 0.541E+02 0.572E+02 0.476E+02 0.184E+01 -.311E+01 -.131E+01 -.115E-03 0.127E-03 -.494E-04
-.438E+02 -.934E+02 -.541E+02 0.422E+02 0.929E+02 0.568E+02 0.166E+01 0.439E+00 -.269E+01 -.535E-04 -.814E-04 0.112E-04
-.216E+03 0.105E+03 0.521E+02 0.218E+03 -.107E+03 -.535E+02 -.205E+01 0.222E+01 0.149E+01 0.321E-03 0.288E-03 -.105E-03
0.461E+02 0.106E+03 0.914E+02 -.480E+02 -.107E+03 -.930E+02 0.193E+01 0.475E+00 0.170E+01 -.521E-03 0.182E-03 -.136E-03
0.652E+02 0.117E+03 -.105E+03 -.666E+02 -.117E+03 0.107E+03 0.146E+01 0.960E-01 -.195E+01 -.313E-03 0.231E-04 0.241E-03
-.781E+02 -.636E+02 0.264E+03 0.114E+03 0.606E+02 -.274E+03 -.360E+02 0.297E+01 0.105E+02 0.206E-03 -.862E-04 0.793E-04
0.866E+02 -.574E+02 -.106E+03 -.935E+02 0.548E+02 0.123E+03 0.691E+01 0.268E+01 -.178E+02 0.450E-03 -.137E-03 0.222E-03
0.703E+02 -.112E+03 0.243E+03 -.365E+02 0.104E+03 -.241E+03 -.338E+02 0.851E+01 -.179E+01 0.410E-04 -.109E-03 -.531E-05
0.239E+03 -.228E+03 -.522E+02 -.224E+03 0.261E+03 0.437E+02 -.158E+02 -.332E+02 0.849E+01 0.421E-04 -.154E-03 0.121E-03
-.373E+02 0.140E+02 0.296E+03 0.202E+02 -.423E+02 -.312E+03 0.171E+02 0.284E+02 0.170E+02 -.138E-03 0.807E-04 -.135E-03
-.224E+03 0.484E+02 -.789E+02 0.229E+03 -.473E+02 0.929E+02 -.472E+01 -.107E+01 -.140E+02 0.541E-04 0.384E-03 -.786E-04
-.894E+02 -.122E+03 0.254E+03 0.786E+02 0.887E+02 -.259E+03 0.108E+02 0.330E+02 0.557E+01 -.436E-04 -.549E-04 -.979E-04
-.314E+03 -.176E+03 -.258E+02 0.341E+03 0.162E+03 0.246E+01 -.266E+02 0.139E+02 0.233E+02 -.138E-03 -.113E-03 0.524E-04
0.807E+01 0.571E+02 -.123E+02 -.844E+01 -.588E+02 0.131E+02 0.366E+00 0.168E+01 -.860E+00 -.859E-05 0.130E-03 0.175E-03
0.103E+03 0.417E+02 -.207E+03 -.102E+03 -.570E+02 0.210E+03 -.102E+01 0.153E+02 -.344E+01 0.510E-04 0.659E-05 -.209E-03
0.332E+02 -.133E+03 0.897E+02 -.492E+02 0.136E+03 -.982E+02 0.159E+02 -.297E+01 0.859E+01 -.553E-03 -.960E-04 -.760E-04
-.511E+02 0.135E+03 0.139E+01 0.499E+02 -.136E+03 -.104E+01 0.116E+01 0.676E+00 -.475E+00 -.210E-03 0.219E-03 -.502E-04
-.773E+02 0.822E+02 -.214E+03 0.644E+02 -.875E+02 0.220E+03 0.130E+02 0.522E+01 -.545E+01 0.680E-04 0.104E-03 0.115E-03
-.768E+02 0.186E+03 0.103E+03 0.628E+02 -.188E+03 -.109E+03 0.140E+02 0.135E+01 0.611E+01 0.515E-04 0.479E-04 0.310E-04
0.451E+02 0.278E+02 -.719E+02 -.467E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.166E-04 -.493E-06 0.253E-04
0.103E+02 -.739E+02 -.428E+02 -.912E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.179E-04 -.192E-04 0.258E-04
0.465E+02 -.468E+02 0.775E+02 -.526E+02 0.502E+02 -.815E+02 0.613E+01 -.340E+01 0.393E+01 0.375E-04 -.166E-04 0.338E-05
0.277E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.720E+00 0.230E+01 -.482E+01 0.366E-04 0.990E-05 0.468E-05
-.349E+02 0.602E+02 0.341E+02 0.396E+02 -.621E+02 -.360E+02 -.466E+01 0.189E+01 0.197E+01 0.175E-04 0.622E-05 0.258E-04
0.504E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.328E+01 0.361E-04 -.139E-05 0.133E-04
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.333E-05 0.410E-05 -.161E-04
0.575E+02 0.405E+02 -.475E+02 -.598E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.115E-06 0.155E-05 0.351E-04
0.388E+01 0.678E+02 0.277E+02 -.634E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.174E+01 0.248E-04 -.117E-04 -.729E-05
0.653E+02 -.599E+02 0.935E+02 -.699E+02 0.639E+02 -.992E+02 0.459E+01 -.398E+01 0.568E+01 -.756E-05 -.745E-06 -.347E-04
0.114E+03 0.557E+00 -.449E+02 -.121E+03 -.246E+01 0.483E+02 0.736E+01 0.189E+01 -.336E+01 -.245E-04 -.233E-04 0.405E-04
-.891E+01 -.345E+02 0.498E+02 0.991E+01 0.354E+02 -.527E+02 -.106E+01 -.868E+00 0.287E+01 0.331E-04 -.389E-04 0.635E-04
0.105E+02 -.629E+02 -.280E+02 -.106E+02 0.653E+02 0.299E+02 0.388E-01 -.242E+01 -.189E+01 0.342E-04 -.731E-04 0.680E-05
-.832E+01 0.392E+02 -.949E+01 0.983E+01 -.410E+02 0.110E+02 -.151E+01 0.198E+01 -.164E+01 -.134E-03 0.585E-04 -.280E-04
-.396E+01 0.250E+02 0.576E+02 0.406E+01 -.258E+02 -.604E+02 -.191E+00 0.816E+00 0.290E+01 -.607E-04 0.436E-04 0.573E-04
0.279E+02 0.604E+02 -.214E+01 -.298E+02 -.625E+02 0.901E+00 0.194E+01 0.205E+01 0.127E+01 0.341E-04 0.722E-04 0.971E-05
-.144E+02 0.441E+02 -.332E+02 0.169E+02 -.456E+02 0.344E+02 -.249E+01 0.143E+01 -.122E+01 -.752E-04 0.765E-04 -.552E-04
0.872E+02 -.193E+02 -.263E+02 -.938E+02 0.216E+02 0.252E+02 0.671E+01 -.226E+01 0.117E+01 0.127E-03 -.321E-04 -.280E-05
-.176E+02 -.434E+02 -.792E+02 0.210E+02 0.476E+02 0.838E+02 -.339E+01 -.422E+01 -.468E+01 -.550E-04 -.572E-04 -.113E-03
-.426E+02 -.326E+02 0.659E+02 0.481E+02 0.343E+02 -.700E+02 -.561E+01 -.154E+01 0.414E+01 -.136E-03 -.201E-04 0.346E-04
0.104E+02 -.560E+02 -.610E+02 -.988E+01 0.592E+02 0.673E+02 -.463E+00 -.305E+01 -.644E+01 -.841E-04 -.597E-04 -.884E-04
-.210E+02 -.109E+02 -.861E+02 0.203E+02 0.110E+02 0.913E+02 0.823E+00 -.430E-02 -.520E+01 -.171E-04 0.176E-04 0.920E-05
-.959E+02 0.158E+02 -.747E+01 0.101E+03 -.176E+02 0.669E+01 -.492E+01 0.184E+01 0.845E+00 -.165E-04 0.111E-04 -.428E-05
-.384E+02 -.622E+02 0.781E+02 0.414E+02 0.689E+02 -.812E+02 -.306E+01 -.671E+01 0.315E+01 -.254E-04 -.150E-04 -.255E-04
0.103E+02 -.814E+01 -.847E+02 -.103E+02 0.739E+01 0.899E+02 0.706E-01 0.776E+00 -.527E+01 -.483E-04 0.333E-04 -.968E-05
0.308E+02 0.275E+02 0.227E+00 -.336E+02 -.315E+02 -.231E+01 0.267E+01 0.411E+01 0.235E+01 -.713E-04 0.515E-04 -.106E-04
0.390E+02 -.677E+02 -.988E+01 -.414E+02 0.721E+02 0.884E+01 0.236E+01 -.457E+01 0.111E+01 -.401E-04 -.254E-04 0.215E-05
0.105E+02 -.827E+02 0.141E+02 -.107E+02 0.876E+02 -.162E+02 0.167E+00 -.493E+01 0.213E+01 -.162E-04 -.132E-04 0.881E-05
0.344E+01 -.365E+02 -.736E+02 -.321E+01 0.370E+02 0.789E+02 -.227E+00 -.569E+00 -.533E+01 -.143E-04 -.141E-04 0.608E-04
0.613E+02 -.164E+02 -.166E+00 -.661E+02 0.141E+02 -.945E+00 0.476E+01 0.231E+01 0.110E+01 -.412E-04 -.298E-04 0.881E-05
-.363E+02 -.893E+02 0.874E+02 0.383E+02 0.956E+02 -.924E+02 -.204E+01 -.627E+01 0.506E+01 -.524E-05 -.121E-04 -.393E-04
-.379E+02 -.905E+02 -.716E+02 0.382E+02 0.965E+02 0.773E+02 -.309E+00 -.602E+01 -.574E+01 -.129E-04 -.391E-05 0.409E-04
-.483E+02 0.153E+02 0.521E+02 0.491E+02 -.155E+02 -.551E+02 -.719E+00 0.137E+00 0.299E+01 0.483E-04 0.548E-04 -.465E-04
-.732E+02 0.261E+02 -.192E+02 0.756E+02 -.269E+02 0.209E+02 -.244E+01 0.817E+00 -.172E+01 0.704E-04 0.159E-04 0.396E-05
0.357E+02 0.466E+02 0.865E+00 -.383E+02 -.480E+02 0.130E+00 0.263E+01 0.134E+01 -.997E+00 -.134E-03 0.630E-05 0.560E-05
0.496E+01 0.278E+01 0.542E+02 -.550E+01 -.990E+00 -.567E+02 0.538E+00 -.179E+01 0.249E+01 -.834E-04 0.750E-04 -.506E-04
0.325E+02 -.936E+00 -.310E+02 -.348E+02 0.296E+01 0.313E+02 0.232E+01 -.202E+01 -.223E+00 -.103E-03 0.470E-04 0.794E-05
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.620E+02 0.262E+02 0.110E+01 0.286E+01 -.393E+00 -.648E-04 -.339E-04 0.175E-04
-.297E+02 -.573E+02 -.566E+02 0.310E+02 0.641E+02 0.583E+02 -.125E+01 -.684E+01 -.171E+01 0.254E-05 0.661E-04 0.295E-04
-.772E+02 0.579E+02 -.458E+02 0.828E+02 -.620E+02 0.473E+02 -.563E+01 0.415E+01 -.152E+01 0.444E-04 -.150E-04 0.197E-04
-.715E+02 0.121E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.517E+01 -.155E+01 0.475E+01 0.165E-03 0.653E-04 -.143E-03
-.362E+02 0.839E+02 -.327E+02 0.382E+02 -.893E+02 0.370E+02 -.197E+01 0.538E+01 -.431E+01 0.572E-04 -.153E-03 0.137E-03
-----------------------------------------------------------------------------------------------
0.352E+02 -.557E+02 -.324E+02 -.327E-12 0.242E-12 0.398E-12 -.352E+02 0.557E+02 0.324E+02 -.137E-02 0.101E-02 0.659E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55526 10.52561 4.97262 -0.020281 0.003270 -0.009780
8.11465 7.92054 4.24277 -0.001636 -0.000216 -0.003273
4.20891 9.10094 3.49227 0.002827 0.006041 0.000016
19.31277 12.81156 7.21701 -0.028210 -0.129337 0.004921
16.46601 11.65317 7.35065 0.062798 -0.005853 0.007880
17.75290 15.53217 7.21474 0.017958 -0.009338 -0.003583
8.17115 9.78445 4.34411 -0.024572 0.007250 0.002806
5.15500 10.69563 3.75940 -0.019532 0.008998 -0.016059
10.90790 10.77214 5.48256 0.020468 -0.040962 0.000244
13.54095 9.46981 5.43517 -0.139000 -0.185341 -0.127175
11.33794 8.41569 7.36158 0.031762 0.093560 -0.062767
18.13323 11.53503 6.53620 -0.073496 -0.069442 -0.045078
19.18768 14.53475 6.53945 0.048362 -0.053300 0.012904
18.97962 8.45488 6.44364 0.027697 0.056774 0.062751
17.02832 6.43184 5.38634 0.045061 0.031580 0.053954
16.87507 7.35010 8.31391 0.044709 0.013512 0.059961
8.54965 10.44126 2.87478 -0.006942 -0.015518 -0.008436
9.36212 10.19869 5.41117 -0.028533 0.032211 0.019290
5.88835 11.21689 2.34557 0.001673 -0.002118 0.017451
4.09266 11.91578 4.16652 0.008018 -0.010058 -0.000478
17.96880 11.69122 4.89139 -0.005364 0.015182 0.083798
18.68200 10.01725 6.86020 0.093337 0.047932 0.022288
19.05040 14.30799 4.88508 0.015102 0.034421 0.001183
20.61201 15.36226 6.77425 0.037355 0.104785 -0.031284
11.93186 9.49413 6.10398 -0.006113 0.001961 -0.047299
10.46881 9.18120 8.64330 0.016802 -0.020845 -0.049428
14.05500 11.12125 5.42862 -0.069762 -0.215866 0.003870
17.61533 7.41908 6.71914 -0.005884 -0.039719 -0.120387
17.93903 7.72663 9.61235 0.029307 0.011779 0.025654
18.07580 5.17596 4.82295 -0.014998 0.022974 0.009526
6.20712 9.95352 5.84997 0.002078 0.001322 -0.002880
6.79210 11.54201 5.33502 0.005662 -0.004320 -0.005503
7.78566 10.84947 2.41611 -0.002638 0.000077 -0.009226
7.95932 7.45997 5.22994 -0.002389 0.001365 -0.002005
9.06623 7.54041 3.84081 -0.000829 -0.003495 0.002182
7.31150 7.58064 3.57127 -0.001339 -0.010167 0.000688
3.41320 9.22509 2.74173 0.000837 0.000671 -0.001551
3.74253 8.74733 4.42547 -0.001260 0.002357 -0.000469
4.88022 8.30358 3.13894 -0.002374 0.000757 -0.000746
5.33241 11.67497 1.69604 -0.012893 0.007772 -0.005021
3.24156 11.66606 4.55626 -0.009322 -0.009336 0.007171
11.40261 11.16695 4.13494 -0.062704 -0.007771 0.006308
10.88642 11.94749 6.40576 0.002701 -0.034446 -0.025645
14.31137 8.47429 6.26321 -0.002769 0.139401 -0.100103
13.63397 9.05844 3.99092 -0.086173 -0.033854 0.161396
10.39737 7.43390 6.75336 -0.026978 -0.038726 0.039234
12.53380 7.74157 7.94219 -0.025839 -0.002288 0.001932
9.52192 9.51417 8.47102 0.028078 -0.001898 0.018550
10.95205 9.79382 9.29794 -0.024015 -0.020140 -0.026565
14.86994 11.33577 4.85143 -0.023157 0.174955 0.057134
14.13669 11.54888 6.35197 0.053130 0.119445 -0.211449
19.13684 12.82080 8.30620 0.165697 0.060025 0.025940
20.33389 12.43733 7.03537 0.079191 0.108001 0.070151
18.35109 12.51933 4.52994 -0.042309 -0.015935 0.046167
16.46331 11.49793 8.44330 0.092870 0.032843 -0.166188
15.91861 10.82475 6.87481 -0.174867 0.120899 0.266124
15.96890 12.61215 7.11435 0.018020 -0.196687 0.073077
17.73099 16.54055 6.77323 -0.001617 0.003573 -0.002735
17.81429 15.64471 8.30853 0.008318 -0.002439 0.001417
16.78953 15.05163 6.98714 0.011231 -0.009190 -0.005847
19.29016 15.05529 4.31479 -0.003564 0.006906 -0.027664
20.61901 16.05751 7.44845 0.019710 0.044637 0.013121
19.32102 8.36159 4.99240 0.005823 -0.029450 -0.022927
20.15503 8.05437 7.26830 0.013562 -0.046507 -0.012309
15.77718 5.79377 5.88249 -0.014139 -0.009280 -0.001757
16.78433 7.29246 4.19524 -0.002623 0.001372 -0.003722
15.76420 8.33914 8.42127 -0.007305 0.002135 0.003982
16.35963 5.96219 8.48986 -0.000061 -0.017285 -0.001377
18.12640 8.70017 9.84400 0.004662 -0.076290 -0.008495
18.74733 7.14269 9.81692 -0.025946 0.048296 -0.004938
18.81684 5.40014 4.16296 -0.001642 0.004547 -0.010811
18.36459 4.42132 5.44157 -0.011731 -0.006174 0.001890
-----------------------------------------------------------------------------------
total drift: -0.036153 -0.015520 -0.010783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2863473279 eV
energy without entropy= -383.3375501884 energy(sigma->0) = -383.30341495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.500 0.013 2.186
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.317 1.948
9 0.678 0.959 0.266 1.903
10 0.680 0.983 0.236 1.899
11 0.679 0.979 0.233 1.892
12 0.667 0.967 0.339 1.973
13 0.672 0.962 0.320 1.954
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.234 1.892
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.213
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.200
22 1.234 2.979 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.011 4.201
25 0.974 2.193 0.006 3.173
26 0.963 2.232 0.014 3.210
27 0.972 2.223 0.015 3.210
28 0.975 2.194 0.006 3.175
29 0.961 2.240 0.014 3.215
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 0.150 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
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 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
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 0.153
64 0.153 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 0.153
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 0.165
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 676.320
User time (sec): 601.030
System time (sec): 75.291
Elapsed time (sec): 678.577
Maximum memory used (kb): 1305608.
Average memory used (kb): N/A
Minor page faults: 304941
Major page faults: 0
Voluntary context switches: 11962