iterations/neb0_image08_iter30_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 04:25:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.222 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.274 0.395 0.288- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.238- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.642 0.476- 52 1.10 53 1.11 13 1.86 12 1.87
5 0.548 0.583 0.490- 57 1.10 56 1.11 55 1.11 12 1.86
6 0.589 0.777 0.476- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.275 0.489 0.295- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.453 0.473 0.364- 44 1.51 45 1.51 27 1.73 25 1.74
11 0.381 0.420 0.496- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.603 0.578 0.433- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.637 0.728 0.431- 24 1.66 23 1.67 4 1.86 6 1.88
14 0.630 0.423 0.425- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.565 0.322 0.354- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.288 0.521 0.197- 33 0.98 7 1.65
18 0.315 0.510 0.366- 9 1.65 7 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.283- 41 0.97 8 1.67
21 0.596 0.585 0.324- 54 0.98 12 1.66
22 0.620 0.501 0.452- 14 1.64 12 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.67
24 0.684 0.769 0.446- 62 0.97 13 1.66
25 0.400 0.474 0.411- 10 1.74 9 1.75 11 1.76
26 0.352 0.458 0.581- 49 1.02 48 1.02 11 1.73
27 0.468 0.556 0.361- 50 1.02 51 1.02 10 1.73
28 0.584 0.371 0.443- 14 1.74 15 1.76 16 1.76
29 0.595 0.387 0.636- 70 1.02 69 1.02 16 1.72
30 0.599 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.229 0.577 0.361- 1 1.10
33 0.263 0.542 0.166- 17 0.98
34 0.268 0.372 0.354- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.247 0.378 0.243- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.166 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.309- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.366 0.597 0.432- 9 1.50
44 0.480 0.425 0.421- 10 1.51
45 0.457 0.449 0.269- 10 1.51
46 0.349 0.371 0.455- 11 1.49
47 0.421 0.387 0.534- 11 1.49
48 0.320 0.475 0.570- 26 1.02
49 0.368 0.489 0.625- 26 1.02
50 0.496 0.566 0.325- 27 1.02
51 0.467 0.578 0.422- 27 1.02
52 0.635 0.642 0.549- 4 1.10
53 0.677 0.623 0.465- 4 1.11
54 0.608 0.626 0.297- 21 0.98
55 0.548 0.578 0.563- 5 1.11
56 0.532 0.539 0.458- 5 1.11
57 0.530 0.630 0.471- 5 1.10
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.684 0.804 0.492- 24 0.97
63 0.641 0.418 0.328- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.387- 15 1.49
66 0.556 0.365 0.275- 15 1.49
67 0.523 0.418 0.557- 16 1.49
68 0.542 0.299 0.561- 16 1.49
69 0.601 0.435 0.651- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.624 0.271 0.273- 30 1.02
72 0.609 0.222 0.358- 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)
0.221519580 0.525688080 0.336429550
0.273510080 0.395446740 0.287751250
0.143331850 0.454509380 0.237693550
0.642530590 0.641751600 0.476398200
0.547870040 0.583269570 0.489676660
0.588792650 0.777062250 0.475961680
0.275320260 0.488644640 0.294502410
0.174894950 0.534207350 0.255512790
0.366331980 0.538039130 0.370128190
0.453279880 0.472629990 0.364040620
0.380734080 0.420001470 0.495862890
0.602724440 0.577942690 0.432908030
0.636959210 0.727708260 0.430884650
0.629782910 0.423109140 0.424715020
0.564560230 0.322124950 0.354355560
0.559517240 0.367978470 0.549598370
0.287979840 0.521452730 0.196554790
0.314778080 0.509618340 0.365960120
0.199364870 0.560371430 0.161294340
0.139467990 0.595161560 0.282682000
0.595714190 0.585435660 0.323504030
0.620490230 0.501355640 0.452297930
0.632284670 0.715908060 0.320737280
0.684286650 0.769291820 0.446423060
0.400208930 0.473566630 0.410908920
0.351932750 0.458417210 0.581425150
0.467867820 0.556317960 0.360751550
0.584136530 0.371425790 0.443089460
0.595076500 0.386760660 0.636053660
0.599434460 0.259430210 0.316683190
0.209927510 0.497109660 0.394944870
0.229452090 0.576512530 0.360539250
0.262549420 0.541902330 0.165985070
0.268309690 0.372403560 0.353546320
0.305214250 0.376391330 0.260950630
0.246728710 0.378468440 0.242977890
0.116794730 0.460741930 0.187686280
0.127761150 0.436846000 0.299908270
0.165654120 0.414569410 0.214141220
0.180775910 0.583156560 0.118046130
0.111116460 0.582688030 0.308623650
0.382726660 0.557663760 0.280177120
0.365945930 0.596847720 0.432010010
0.479839480 0.424980230 0.420721530
0.456801270 0.449499220 0.268704530
0.349331970 0.370573230 0.455433060
0.420827070 0.386510020 0.534434690
0.320356290 0.475256510 0.569767030
0.368037050 0.489242670 0.624967360
0.496289540 0.565812990 0.325284370
0.467429920 0.578458910 0.422338990
0.635348530 0.641651570 0.548575250
0.676836430 0.623490530 0.464724570
0.608197730 0.626239570 0.297422440
0.548384120 0.577894340 0.563350840
0.531691640 0.539455030 0.458256600
0.530412630 0.629602860 0.471448690
0.588026770 0.827508190 0.446567510
0.590812970 0.782766980 0.548860540
0.556652850 0.753104240 0.460800030
0.639947940 0.753348840 0.282541500
0.684345630 0.803780200 0.491817860
0.641029690 0.418464840 0.327700510
0.668921510 0.403016900 0.479727280
0.522804080 0.290152600 0.387319690
0.556392150 0.365225370 0.274782380
0.522655430 0.417507680 0.557358780
0.542252180 0.298543650 0.561063370
0.601160740 0.435490810 0.651373090
0.622008510 0.357672560 0.649737030
0.624147410 0.270555010 0.272630400
0.609096210 0.221568720 0.357776570
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)
0.22151958 0.52568808 0.33642955
0.27351008 0.39544674 0.28775125
0.14333185 0.45450938 0.23769355
0.64253059 0.64175160 0.47639820
0.54787004 0.58326957 0.48967666
0.58879265 0.77706225 0.47596168
0.27532026 0.48864464 0.29450241
0.17489495 0.53420735 0.25551279
0.36633198 0.53803913 0.37012819
0.45327988 0.47262999 0.36404062
0.38073408 0.42000147 0.49586289
0.60272444 0.57794269 0.43290803
0.63695921 0.72770826 0.43088465
0.62978291 0.42310914 0.42471502
0.56456023 0.32212495 0.35435556
0.55951724 0.36797847 0.54959837
0.28797984 0.52145273 0.19655479
0.31477808 0.50961834 0.36596012
0.19936487 0.56037143 0.16129434
0.13946799 0.59516156 0.28268200
0.59571419 0.58543566 0.32350403
0.62049023 0.50135564 0.45229793
0.63228467 0.71590806 0.32073728
0.68428665 0.76929182 0.44642306
0.40020893 0.47356663 0.41090892
0.35193275 0.45841721 0.58142515
0.46786782 0.55631796 0.36075155
0.58413653 0.37142579 0.44308946
0.59507650 0.38676066 0.63605366
0.59943446 0.25943021 0.31668319
0.20992751 0.49710966 0.39494487
0.22945209 0.57651253 0.36053925
0.26254942 0.54190233 0.16598507
0.26830969 0.37240356 0.35354632
0.30521425 0.37639133 0.26095063
0.24672871 0.37846844 0.24297789
0.11679473 0.46074193 0.18768628
0.12776115 0.43684600 0.29990827
0.16565412 0.41456941 0.21414122
0.18077591 0.58315656 0.11804613
0.11111646 0.58268803 0.30862365
0.38272666 0.55766376 0.28017712
0.36594593 0.59684772 0.43201001
0.47983948 0.42498023 0.42072153
0.45680127 0.44949922 0.26870453
0.34933197 0.37057323 0.45543306
0.42082707 0.38651002 0.53443469
0.32035629 0.47525651 0.56976703
0.36803705 0.48924267 0.62496736
0.49628954 0.56581299 0.32528437
0.46742992 0.57845891 0.42233899
0.63534853 0.64165157 0.54857525
0.67683643 0.62349053 0.46472457
0.60819773 0.62623957 0.29742244
0.54838412 0.57789434 0.56335084
0.53169164 0.53945503 0.45825660
0.53041263 0.62960286 0.47144869
0.58802677 0.82750819 0.44656751
0.59081297 0.78276698 0.54886054
0.55665285 0.75310424 0.46080003
0.63994794 0.75334884 0.28254150
0.68434563 0.80378020 0.49181786
0.64102969 0.41846484 0.32770051
0.66892151 0.40301690 0.47972728
0.52280408 0.29015260 0.38731969
0.55639215 0.36522537 0.27478238
0.52265543 0.41750768 0.55735878
0.54225218 0.29854365 0.56106337
0.60116074 0.43549081 0.65137309
0.62200851 0.35767256 0.64973703
0.62414741 0.27055501 0.27263040
0.60909621 0.22156872 0.35777657
position of ions in cartesian coordinates (Angst):
6.64558740 10.51376160 5.04644325
8.20530240 7.90893480 4.31626875
4.29995550 9.09018760 3.56540325
19.27591770 12.83503200 7.14597300
16.43610120 11.66539140 7.34514990
17.66377950 15.54124500 7.13942520
8.25960780 9.77289280 4.41753615
5.24684850 10.68414700 3.83269185
10.98995940 10.76078260 5.55192285
13.59839640 9.45259980 5.46060930
11.42202240 8.40002940 7.43794335
18.08173320 11.55885380 6.49362045
19.10877630 14.55416520 6.46326975
18.89348730 8.46218280 6.37072530
16.93680690 6.44249900 5.31533340
16.78551720 7.35956940 8.24397555
8.63939520 10.42905460 2.94832185
9.44334240 10.19236680 5.48940180
5.98094610 11.20742860 2.41941510
4.18403970 11.90323120 4.24023000
17.87142570 11.70871320 4.85256045
18.61470690 10.02711280 6.78446895
18.96854010 14.31816120 4.81105920
20.52859950 15.38583640 6.69634590
12.00626790 9.47133260 6.16363380
10.55798250 9.16834420 8.72137725
14.03603460 11.12635920 5.41127325
17.52409590 7.42851580 6.64634190
17.85229500 7.73521320 9.54080490
17.98303380 5.18860420 4.75024785
6.29782530 9.94219320 5.92417305
6.88356270 11.53025060 5.40808875
7.87648260 10.83804660 2.48977605
8.04929070 7.44807120 5.30319480
9.15642750 7.52782660 3.91425945
7.40186130 7.56936880 3.64466835
3.50384190 9.21483860 2.81529420
3.83283450 8.73692000 4.49862405
4.96962360 8.29138820 3.21211830
5.42327730 11.66313120 1.77069195
3.33349380 11.65376060 4.62935475
11.48179980 11.15327520 4.20265680
10.97837790 11.93695440 6.48015015
14.39518440 8.49960460 6.31082295
13.70403810 8.98998440 4.03056795
10.47995910 7.41146460 6.83149590
12.62481210 7.73020040 8.01652035
9.61068870 9.50513020 8.54650545
11.04111150 9.78485340 9.37451040
14.88868620 11.31625980 4.87926555
14.02289760 11.56917820 6.33508485
19.06045590 12.83303140 8.22862875
20.30509290 12.46981060 6.97086855
18.24593190 12.52479140 4.46133660
16.45152360 11.55788680 8.45026260
15.95074920 10.78910060 6.87384900
15.91237890 12.59205720 7.07173035
17.64080310 16.55016380 6.69851265
17.72438910 15.65533960 8.23290810
16.69958550 15.06208480 6.91200045
19.19843820 15.06697680 4.23812250
20.53036890 16.07560400 7.37726790
19.23089070 8.36929680 4.91550765
20.06764530 8.06033800 7.19590920
15.68412240 5.80305200 5.80979535
16.69176450 7.30450740 4.12173570
15.67966290 8.35015360 8.36038170
16.26756540 5.97087300 8.41595055
18.03482220 8.70981620 9.77059635
18.66025530 7.15345120 9.74605545
18.72442230 5.41110020 4.08945600
18.27288630 4.43137440 5.36664855
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2380
Maximum index for augmentation-charges 1434 (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) : 0.1449311E+04 (-0.4423489E+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 = 15298.72207656
-Hartree energ DENC = -20816.27017565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28567061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00703366
eigenvalues EBANDS = -1103.26975791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.31073213 eV
energy without entropy = 1449.31776580 energy(sigma->0) = 1449.31307669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221306E+04 (-0.1145649E+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 = 15298.72207656
-Hartree energ DENC = -20816.27017565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28567061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04297489
eigenvalues EBANDS = -2324.62538233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.00511626 eV
energy without entropy = 227.96214137 energy(sigma->0) = 227.99079130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5885627E+03 (-0.5848811E+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 = 15298.72207656
-Hartree energ DENC = -20816.27017565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28567061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02417508
eigenvalues EBANDS = -2913.16931153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.55761273 eV
energy without entropy = -360.58178782 energy(sigma->0) = -360.56567110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7206559E+02 (-0.7178436E+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 = 15298.72207656
-Hartree energ DENC = -20816.27017565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28567061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03208333
eigenvalues EBANDS = -2985.24281114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.62320410 eV
energy without entropy = -432.65528743 energy(sigma->0) = -432.63389854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1648420E+01 (-0.1645788E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2730852 magnetization
Broyden mixing:
rms(total) = 0.42547E+01 rms(broyden)= 0.42523E+01
rms(prec ) = 0.44141E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -20816.27017565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28567061
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03245817
eigenvalues EBANDS = -2986.89160553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.27162365 eV
energy without entropy = -434.30408183 energy(sigma->0) = -434.28244304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4561757E+02 (-0.1475615E+02)
number of electron 184.0000006 magnetization
augmentation part 6.3808551 magnetization
Broyden mixing:
rms(total) = 0.20762E+01 rms(broyden)= 0.20754E+01
rms(prec ) = 0.21142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21243.54940141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.45907141
PAW double counting = 10120.79490079 -9975.29127841
entropy T*S EENTRO = 0.03845193
eigenvalues EBANDS = -2534.06957653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65405006 eV
energy without entropy = -388.69250199 energy(sigma->0) = -388.66686737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3410224E+01 (-0.1305148E+01)
number of electron 184.0000006 magnetization
augmentation part 6.0923258 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21385.97389493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57133039
PAW double counting = 15013.33864243 -14868.55453155
entropy T*S EENTRO = 0.02083717
eigenvalues EBANDS = -2395.60999214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.24382648 eV
energy without entropy = -385.26466365 energy(sigma->0) = -385.25077220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1463845E+01 (-0.1875071E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1846984 magnetization
Broyden mixing:
rms(total) = 0.43238E+00 rms(broyden)= 0.43232E+00
rms(prec ) = 0.45243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.2498 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21460.12675555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52864497
PAW double counting = 17243.23308672 -17098.66190842
entropy T*S EENTRO = 0.05162274
eigenvalues EBANDS = -2323.76845404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77998142 eV
energy without entropy = -383.83160416 energy(sigma->0) = -383.79718900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5218127E+00 (-0.1611850E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1630300 magnetization
Broyden mixing:
rms(total) = 0.11402E+00 rms(broyden)= 0.11384E+00
rms(prec ) = 0.13411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
2.3340 1.0705 1.0705 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21542.73896819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53957993
PAW double counting = 18880.63170377 -18736.35219093
entropy T*S EENTRO = 0.03067471
eigenvalues EBANDS = -2244.33275018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25816872 eV
energy without entropy = -383.28884343 energy(sigma->0) = -383.26839362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7597240E-01 (-0.1554095E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1510033 magnetization
Broyden mixing:
rms(total) = 0.89303E-01 rms(broyden)= 0.89268E-01
rms(prec ) = 0.10566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
2.2867 1.1979 0.8933 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21563.77941059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18582315
PAW double counting = 19013.76043787 -18869.47259520
entropy T*S EENTRO = 0.03930584
eigenvalues EBANDS = -2223.87953956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18219632 eV
energy without entropy = -383.22150217 energy(sigma->0) = -383.19529827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3874333E-01 (-0.7116381E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1469043 magnetization
Broyden mixing:
rms(total) = 0.69955E-01 rms(broyden)= 0.69893E-01
rms(prec ) = 0.87024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.2348 1.3804 1.1299 1.1299 0.9020 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21576.07076342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36254084
PAW double counting = 18995.28061295 -18850.93925355
entropy T*S EENTRO = 0.05496259
eigenvalues EBANDS = -2211.79533455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14345299 eV
energy without entropy = -383.19841558 energy(sigma->0) = -383.16177385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.6848772E-02 (-0.2505820E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1460796 magnetization
Broyden mixing:
rms(total) = 0.10592E+00 rms(broyden)= 0.10568E+00
rms(prec ) = 0.12032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.0303 2.0303 1.0706 1.0706 0.7150 0.7150 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21588.95102543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56979659
PAW double counting = 18983.66033985 -18839.27636792
entropy T*S EENTRO = 0.05075387
eigenvalues EBANDS = -2199.15388333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13660421 eV
energy without entropy = -383.18735808 energy(sigma->0) = -383.15352217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2569734E-01 (-0.1395028E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1480415 magnetization
Broyden mixing:
rms(total) = 0.43119E-01 rms(broyden)= 0.42778E-01
rms(prec ) = 0.56154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
2.2914 2.2914 1.0933 1.0933 0.7252 0.7252 0.5197 0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21598.38640365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72495724
PAW double counting = 18977.62363120 -18833.21756144
entropy T*S EENTRO = 0.05495792
eigenvalues EBANDS = -2189.87427031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11090687 eV
energy without entropy = -383.16586479 energy(sigma->0) = -383.12922618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6198835E-02 (-0.2215845E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1426435 magnetization
Broyden mixing:
rms(total) = 0.44138E-01 rms(broyden)= 0.44045E-01
rms(prec ) = 0.54559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
2.5726 2.5726 1.1235 1.1235 0.9430 0.7127 0.7127 0.5219 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21611.45070037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94194951
PAW double counting = 18974.83177454 -18830.40084964
entropy T*S EENTRO = 0.04880219
eigenvalues EBANDS = -2177.03946643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10470804 eV
energy without entropy = -383.15351023 energy(sigma->0) = -383.12097544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6883333E-03 (-0.1295828E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1406705 magnetization
Broyden mixing:
rms(total) = 0.65894E-01 rms(broyden)= 0.65833E-01
rms(prec ) = 0.74760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
2.7288 2.7288 1.1253 1.1253 0.9934 0.8220 0.8220 0.5126 0.4090 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21623.36539572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10626852
PAW double counting = 18961.13426894 -18816.68086687
entropy T*S EENTRO = 0.05169091
eigenvalues EBANDS = -2165.31514432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10539637 eV
energy without entropy = -383.15708728 energy(sigma->0) = -383.12262668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2294999E-02 (-0.4794761E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1407738 magnetization
Broyden mixing:
rms(total) = 0.23749E-01 rms(broyden)= 0.23502E-01
rms(prec ) = 0.29412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
3.0758 2.5659 1.1439 1.1439 0.9898 0.9089 0.9089 0.6347 0.6347 0.4104
0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21631.43226340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20378612
PAW double counting = 18949.94333117 -18805.48144798
entropy T*S EENTRO = 0.05195119
eigenvalues EBANDS = -2157.35224064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10310137 eV
energy without entropy = -383.15505256 energy(sigma->0) = -383.12041844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7710780E-02 (-0.6131734E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1406346 magnetization
Broyden mixing:
rms(total) = 0.13670E-01 rms(broyden)= 0.13599E-01
rms(prec ) = 0.18727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
3.5924 2.4994 1.4643 1.1958 1.1958 1.0052 1.0052 0.8437 0.6184 0.6184
0.4025 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21637.89166027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25619676
PAW double counting = 18940.36048474 -18795.89333808
entropy T*S EENTRO = 0.05093346
eigenvalues EBANDS = -2150.95721093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11081215 eV
energy without entropy = -383.16174561 energy(sigma->0) = -383.12778997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1130710E-01 (-0.3654624E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1401662 magnetization
Broyden mixing:
rms(total) = 0.15370E-01 rms(broyden)= 0.15359E-01
rms(prec ) = 0.18413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
4.2479 2.4939 1.9761 1.1589 1.1589 0.9333 0.9333 1.0021 0.7881 0.6237
0.6237 0.4054 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21646.91715846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31933700
PAW double counting = 18925.34432751 -18780.87122411
entropy T*S EENTRO = 0.05049835
eigenvalues EBANDS = -2142.01168170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12211925 eV
energy without entropy = -383.17261760 energy(sigma->0) = -383.13895203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6835344E-02 (-0.2863883E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1405516 magnetization
Broyden mixing:
rms(total) = 0.94927E-02 rms(broyden)= 0.94592E-02
rms(prec ) = 0.11100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
5.2223 2.4734 2.4734 1.0173 1.0173 1.1066 1.1066 1.0876 0.8729 0.8729
0.6354 0.6354 0.4055 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21651.88124028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34815860
PAW double counting = 18918.52140677 -18774.04645704
entropy T*S EENTRO = 0.05139813
eigenvalues EBANDS = -2137.08600293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12895460 eV
energy without entropy = -383.18035273 energy(sigma->0) = -383.14608731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8693648E-02 (-0.1145169E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1401619 magnetization
Broyden mixing:
rms(total) = 0.97755E-02 rms(broyden)= 0.97584E-02
rms(prec ) = 0.10942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
5.6397 2.5567 2.5567 1.2536 1.2536 1.2268 0.9166 0.9166 0.9810 0.9810
0.7814 0.6264 0.6264 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21655.52544586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35840387
PAW double counting = 18919.48488704 -18775.01022896
entropy T*S EENTRO = 0.05208479
eigenvalues EBANDS = -2133.46113128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13764824 eV
energy without entropy = -383.18973303 energy(sigma->0) = -383.15500984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5850833E-02 (-0.6356100E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1400658 magnetization
Broyden mixing:
rms(total) = 0.38297E-02 rms(broyden)= 0.38081E-02
rms(prec ) = 0.45570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
6.1462 2.6446 2.6446 1.4135 1.4135 0.9463 0.9463 1.1003 0.9637 0.9637
0.6297 0.6297 0.8939 0.7497 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21656.63588045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35279603
PAW double counting = 18925.45739387 -18780.98216398
entropy T*S EENTRO = 0.05129560
eigenvalues EBANDS = -2132.35072230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14349908 eV
energy without entropy = -383.19479468 energy(sigma->0) = -383.16059761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3243579E-02 (-0.2244119E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1400045 magnetization
Broyden mixing:
rms(total) = 0.19588E-02 rms(broyden)= 0.19535E-02
rms(prec ) = 0.25493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
6.7199 3.1294 2.3737 1.5413 1.5413 1.3453 0.9353 0.9353 0.9755 0.9755
0.9403 0.9403 0.7555 0.6294 0.6294 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21657.30039300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34932853
PAW double counting = 18927.72824539 -18783.25263746
entropy T*S EENTRO = 0.05144541
eigenvalues EBANDS = -2131.68651369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14674266 eV
energy without entropy = -383.19818807 energy(sigma->0) = -383.16389113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3245123E-02 (-0.1608258E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1401317 magnetization
Broyden mixing:
rms(total) = 0.22151E-02 rms(broyden)= 0.22117E-02
rms(prec ) = 0.25418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
7.0888 3.4578 2.2698 2.2698 1.3088 1.3088 1.1399 1.1399 0.9090 0.9090
0.8869 0.8869 0.8635 0.7840 0.6302 0.6302 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21657.73680274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34155076
PAW double counting = 18929.48049437 -18785.00447347
entropy T*S EENTRO = 0.05155770
eigenvalues EBANDS = -2131.24609656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14998778 eV
energy without entropy = -383.20154548 energy(sigma->0) = -383.16717368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2082879E-02 (-0.9744672E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1399742 magnetization
Broyden mixing:
rms(total) = 0.20484E-02 rms(broyden)= 0.20476E-02
rms(prec ) = 0.22587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
7.5685 4.0197 2.4536 2.4536 1.3900 1.3900 1.1501 1.1501 0.9426 0.9426
0.9331 0.9331 0.9364 0.8147 0.8147 0.6298 0.6298 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21657.98100872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33946676
PAW double counting = 18931.63238371 -18787.15653314
entropy T*S EENTRO = 0.05149158
eigenvalues EBANDS = -2131.00165300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15207066 eV
energy without entropy = -383.20356224 energy(sigma->0) = -383.16923452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1171348E-02 (-0.6924314E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1399215 magnetization
Broyden mixing:
rms(total) = 0.94930E-03 rms(broyden)= 0.94400E-03
rms(prec ) = 0.11159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
7.7441 4.2320 2.4936 2.4936 1.3514 1.3514 1.1508 1.1508 1.0963 0.9186
0.9186 0.9511 0.9511 0.8625 0.8625 0.7961 0.6298 0.6298 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.11899373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33746973
PAW double counting = 18931.88622360 -18787.41057915
entropy T*S EENTRO = 0.05160125
eigenvalues EBANDS = -2130.86274586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15324201 eV
energy without entropy = -383.20484326 energy(sigma->0) = -383.17044242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3154474E-03 (-0.8298292E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1398717 magnetization
Broyden mixing:
rms(total) = 0.65401E-03 rms(broyden)= 0.65372E-03
rms(prec ) = 0.77188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6234
8.0943 4.5064 2.6058 2.6058 1.6663 1.6663 1.2289 1.2289 0.9427 0.9427
1.0498 1.0272 1.0272 0.8985 0.8985 0.6299 0.6299 0.8160 0.8160 0.4053
0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.16847425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33757479
PAW double counting = 18931.67834255 -18787.20277896
entropy T*S EENTRO = 0.05154935
eigenvalues EBANDS = -2130.81355310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15355745 eV
energy without entropy = -383.20510681 energy(sigma->0) = -383.17074057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4424344E-03 (-0.2033554E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1398946 magnetization
Broyden mixing:
rms(total) = 0.57951E-03 rms(broyden)= 0.57802E-03
rms(prec ) = 0.65520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
8.2392 5.0144 2.6574 2.6574 2.2652 1.5643 1.2292 1.2292 0.9358 0.9358
0.4053 0.4053 0.6299 0.6299 1.0425 1.0425 0.9880 0.9880 0.8923 0.8923
0.7972 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.21839553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33716045
PAW double counting = 18930.61366056 -18786.13807063
entropy T*S EENTRO = 0.05151766
eigenvalues EBANDS = -2130.76365457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15399989 eV
energy without entropy = -383.20551755 energy(sigma->0) = -383.17117244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1742627E-03 (-0.6213357E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1399093 magnetization
Broyden mixing:
rms(total) = 0.50899E-03 rms(broyden)= 0.50796E-03
rms(prec ) = 0.55409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
8.3696 5.0938 2.6014 2.6014 2.0682 2.0682 1.1716 1.1716 0.9368 0.9368
0.6299 0.6299 0.4053 0.4053 0.8782 0.8782 1.0417 1.0417 1.0245 1.0245
0.9323 0.7919 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.22955374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33691439
PAW double counting = 18930.29174194 -18785.81621023
entropy T*S EENTRO = 0.05148286
eigenvalues EBANDS = -2130.75233152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15417415 eV
energy without entropy = -383.20565701 energy(sigma->0) = -383.17133510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4460205E-04 (-0.1796963E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1399146 magnetization
Broyden mixing:
rms(total) = 0.43654E-03 rms(broyden)= 0.43623E-03
rms(prec ) = 0.48691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
8.4785 5.4146 2.8585 2.5511 2.2378 2.2378 1.3437 1.3437 0.4053 0.4053
0.6299 0.6299 0.9332 0.9332 1.0323 1.0323 1.0872 1.0872 1.0924 0.8946
0.8946 0.8396 0.8396 0.8135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.23489712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33685180
PAW double counting = 18930.34983138 -18785.87428328
entropy T*S EENTRO = 0.05147251
eigenvalues EBANDS = -2130.74697621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15421875 eV
energy without entropy = -383.20569127 energy(sigma->0) = -383.17137626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7096237E-04 (-0.2263553E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1399059 magnetization
Broyden mixing:
rms(total) = 0.33377E-03 rms(broyden)= 0.33329E-03
rms(prec ) = 0.38140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
8.6188 5.9771 3.2906 2.3367 2.2544 2.0419 2.0419 1.2429 1.2429 0.9348
0.9348 0.4053 0.4053 0.6299 0.6299 1.1245 1.1245 0.8982 0.8982 1.0624
1.0624 0.9520 0.8230 0.8230 0.7879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.23958912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33681230
PAW double counting = 18930.37687479 -18785.90131616
entropy T*S EENTRO = 0.05148042
eigenvalues EBANDS = -2130.74233411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15428972 eV
energy without entropy = -383.20577014 energy(sigma->0) = -383.17144986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3691923E-04 (-0.1926496E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1399043 magnetization
Broyden mixing:
rms(total) = 0.11036E-03 rms(broyden)= 0.10869E-03
rms(prec ) = 0.12428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
8.5943 6.1641 3.3694 2.5651 2.5651 2.0112 2.0112 1.2810 1.2810 0.9344
0.9344 1.0992 1.0992 1.1356 1.1356 0.6299 0.6299 0.4053 0.4053 0.8994
0.8994 0.9736 0.8274 0.8274 0.7689 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.24609103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33686293
PAW double counting = 18930.41847592 -18785.94293059
entropy T*S EENTRO = 0.05151268
eigenvalues EBANDS = -2130.73593870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15432664 eV
energy without entropy = -383.20583932 energy(sigma->0) = -383.17149753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1501699E-04 (-0.7286375E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1399076 magnetization
Broyden mixing:
rms(total) = 0.12245E-03 rms(broyden)= 0.12194E-03
rms(prec ) = 0.13716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
8.6645 6.3577 3.6960 2.5175 2.5175 1.9710 1.9710 1.3147 1.3147 1.2397
1.2397 0.9359 0.9359 0.4053 0.4053 0.6299 0.6299 1.1596 1.1596 0.8887
0.8887 0.9283 0.9283 0.9748 0.8238 0.8238 0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.25011394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33687085
PAW double counting = 18930.43256972 -18785.95703197
entropy T*S EENTRO = 0.05151755
eigenvalues EBANDS = -2130.73193603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15434165 eV
energy without entropy = -383.20585920 energy(sigma->0) = -383.17151417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9367915E-05 (-0.4173831E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1399076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15298.72207656
-Hartree energ DENC = -21658.25305990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33684539
PAW double counting = 18930.39778952 -18785.92223505
entropy T*S EENTRO = 0.05151099
eigenvalues EBANDS = -2130.72898414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15435102 eV
energy without entropy = -383.20586201 energy(sigma->0) = -383.17152135
--------------------------------------------------------------------------------------------------------
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 -57.5417 2 -57.3950 3 -57.9413 4 -57.6741 5 -57.5596
6 -58.0890 7 -93.0154 8 -93.4864 9 -92.9852 10 -92.7421
11 -92.7778 12 -93.1551 13 -93.6171 14 -93.1193 15 -92.8082
16 -92.7534 17 -79.3337 18 -79.6500 19 -80.4011 20 -80.2118
21 -79.5746 22 -79.7890 23 -80.5303 24 -80.3204 25 -71.9203
26 -72.2209 27 -72.2071 28 -71.9235 29 -72.1442 30 -72.2951
31 -41.6694 32 -41.5717 33 -43.3888 34 -41.1903 35 -41.1463
36 -41.2518 37 -41.7384 38 -41.7729 39 -41.7069 40 -44.7365
41 -44.6708 42 -39.6534 43 -39.7209 44 -39.6904 45 -39.7004
46 -39.6912 47 -39.7882 48 -42.8787 49 -42.9088 50 -42.8321
51 -42.9003 52 -41.8434 53 -41.7075 54 -43.6182 55 -41.3715
56 -41.3764 57 -41.5266 58 -41.8733 59 -41.8949 60 -41.8393
61 -44.8490 62 -44.7615 63 -39.8958 64 -39.8072 65 -39.8269
66 -39.8018 67 -39.7078 68 -39.7744 69 -42.8932 70 -42.9059
71 -43.0018 72 -43.0134
E-fermi : -5.1619 XC(G=0): -1.0208 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1011 2.00000
2 -24.9790 2.00000
3 -24.5583 2.00000
4 -24.4238 2.00000
5 -24.1778 2.00000
6 -24.0278 2.00000
7 -23.6481 2.00000
8 -23.4953 2.00000
9 -20.5652 2.00000
10 -20.4868 2.00000
11 -20.3100 2.00000
12 -20.3051 2.00000
13 -19.5199 2.00000
14 -19.4456 2.00000
15 -17.3543 2.00000
16 -17.2000 2.00000
17 -16.8786 2.00000
18 -16.6699 2.00000
19 -16.4179 2.00000
20 -16.2462 2.00000
21 -13.7277 2.00000
22 -13.5570 2.00000
23 -13.3920 2.00000
24 -13.1661 2.00000
25 -12.7557 2.00000
26 -12.7393 2.00000
27 -12.5796 2.00000
28 -12.4786 2.00000
29 -12.2823 2.00000
30 -12.0490 2.00000
31 -11.7285 2.00000
32 -11.5777 2.00000
33 -11.4024 2.00000
34 -11.3830 2.00000
35 -11.3193 2.00000
36 -11.2926 2.00000
37 -10.5383 2.00000
38 -10.4887 2.00000
39 -10.3301 2.00000
40 -10.1495 2.00000
41 -10.0691 2.00000
42 -9.9173 2.00000
43 -9.8954 2.00000
44 -9.7537 2.00000
45 -9.6988 2.00000
46 -9.6534 2.00000
47 -9.5461 2.00000
48 -9.5350 2.00000
49 -9.4735 2.00000
50 -9.3865 2.00000
51 -9.2736 2.00000
52 -9.2090 2.00000
53 -9.1168 2.00000
54 -9.0536 2.00000
55 -9.0350 2.00000
56 -8.8740 2.00000
57 -8.8395 2.00000
58 -8.6585 2.00000
59 -8.6179 2.00000
60 -8.5969 2.00000
61 -8.4947 2.00000
62 -8.3608 2.00000
63 -8.1922 2.00000
64 -8.1574 2.00000
65 -8.1434 2.00000
66 -8.0252 2.00000
67 -7.9287 2.00000
68 -7.8835 2.00000
69 -7.8452 2.00000
70 -7.7573 2.00000
71 -7.5291 2.00000
72 -7.4449 2.00000
73 -7.4309 2.00000
74 -7.3259 2.00000
75 -7.1754 2.00000
76 -7.1186 2.00000
77 -7.0507 2.00000
78 -6.9946 2.00000
79 -6.8883 2.00000
80 -6.8101 2.00000
81 -6.8041 2.00000
82 -6.6758 2.00000
83 -6.6443 2.00000
84 -6.5035 2.00000
85 -6.0848 2.00000
86 -6.0284 2.00000
87 -5.8917 2.00000
88 -5.8098 2.00005
89 -5.4197 2.06974
90 -5.3684 2.05638
91 -5.3284 1.99583
92 -5.2908 1.87801
93 -0.8452 -0.00000
94 -0.7399 -0.00000
95 -0.4001 -0.00000
96 -0.2760 -0.00000
97 -0.1916 -0.00000
98 -0.1151 -0.00000
99 -0.0212 -0.00000
100 0.0028 -0.00000
101 0.1629 0.00000
102 0.2359 0.00000
103 0.2651 0.00000
104 0.3411 0.00000
105 0.3884 0.00000
106 0.4125 0.00000
107 0.5210 0.00000
108 0.5674 0.00000
109 0.5719 0.00000
110 0.6213 0.00000
111 0.6643 0.00000
112 0.6818 0.00000
113 0.6999 0.00000
114 0.7197 0.00000
115 0.7667 0.00000
116 0.7934 0.00000
117 0.8150 0.00000
118 0.8307 0.00000
119 0.8531 0.00000
120 0.8863 0.00000
121 0.9109 0.00000
122 0.9339 0.00000
123 0.9770 0.00000
124 1.0545 0.00000
125 1.0709 0.00000
126 1.0885 0.00000
127 1.1175 0.00000
128 1.1450 0.00000
129 1.1599 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.099 0.199 -0.039 0.015 0.031 -0.006
-3.074 1.330 -0.075 -0.157 0.038 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.199 -0.157 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.039 0.038 -0.005 0.002 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4770.19005 4657.15134 5871.36814 693.67172 -479.20226 1197.71972
Hartree 6730.79672 6783.97988 8143.48513 611.85906 -413.13705 1165.22859
E(xc) -723.76706 -724.21127 -723.96174 0.16991 -0.29217 -0.08629
Local -13489.90936-13430.64337-15985.28112 -1302.43593 872.19577 -2368.47215
n-local -65.32488 -61.60489 -63.89281 -0.61906 0.47430 -1.84325
augment 10.86690 10.14791 10.00309 -0.26067 1.37678 0.03785
Kinetic 2747.03641 2741.20529 2722.66221 -0.77547 18.29785 9.51778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3484657 -11.2123645 -12.8543425 1.6095550 -0.2867750 2.1022577
in kB -1.3081717 -1.9960218 -2.2883262 0.2865325 -0.0510516 0.3742433
external PRESSURE = -1.8641732 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
-----------------------------------------------------------------------------------------------
0.105E+03 -.310E+02 -.107E+03 -.104E+03 0.296E+02 0.103E+03 -.122E+01 0.137E+01 0.325E+01 0.702E-04 -.466E-04 0.121E-03
0.639E+02 0.184E+03 0.281E+02 -.636E+02 -.181E+03 -.278E+02 -.339E+00 -.303E+01 -.300E+00 0.144E-03 -.418E-04 0.575E-04
0.159E+03 0.112E+03 0.253E+02 -.157E+03 -.109E+03 -.250E+02 -.169E+01 -.260E+01 -.243E+00 0.534E-04 -.446E-05 0.808E-05
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0.557E+02 -.731E+02 -.119E+03 -.532E+02 0.730E+02 0.119E+03 -.239E+01 -.989E-01 0.558E+00 -.138E-03 0.115E-03 0.996E-04
0.505E+02 -.153E+03 -.621E+02 -.484E+02 0.152E+03 0.609E+02 -.205E+01 0.168E+01 0.117E+01 -.717E-04 -.555E-04 0.109E-03
0.914E+02 0.565E+02 0.795E+00 -.935E+02 -.582E+02 -.215E+01 0.210E+01 0.168E+01 0.137E+01 0.494E-04 -.101E-03 -.854E-04
0.122E+03 0.230E+02 -.208E+02 -.122E+03 -.259E+02 0.226E+02 0.956E-01 0.288E+01 -.176E+01 -.797E-05 0.408E-06 0.521E-04
-.835E+01 -.160E+03 0.227E+02 0.980E+01 0.162E+03 -.243E+02 -.144E+01 -.199E+01 0.164E+01 0.396E-03 -.335E-03 0.266E-03
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-.435E+02 -.949E+02 -.531E+02 0.422E+02 0.944E+02 0.558E+02 0.134E+01 0.428E+00 -.262E+01 -.384E-04 -.583E-04 0.167E-04
-.217E+03 0.107E+03 0.530E+02 0.219E+03 -.109E+03 -.544E+02 -.218E+01 0.209E+01 0.141E+01 0.404E-03 0.844E-04 -.276E-03
0.444E+02 0.108E+03 0.928E+02 -.462E+02 -.109E+03 -.944E+02 0.182E+01 0.514E+00 0.165E+01 -.174E-03 -.338E-03 -.392E-03
0.613E+02 0.120E+03 -.105E+03 -.627E+02 -.120E+03 0.107E+03 0.155E+01 -.275E-01 -.204E+01 -.496E-03 -.123E-03 -.543E-04
-.749E+02 -.632E+02 0.265E+03 0.111E+03 0.601E+02 -.275E+03 -.360E+02 0.302E+01 0.105E+02 0.214E-03 -.137E-03 0.516E-04
0.920E+02 -.585E+02 -.108E+03 -.991E+02 0.560E+02 0.126E+03 0.702E+01 0.254E+01 -.181E+02 0.596E-03 -.184E-03 0.218E-03
0.727E+02 -.113E+03 0.243E+03 -.388E+02 0.104E+03 -.241E+03 -.339E+02 0.839E+01 -.182E+01 0.804E-04 -.153E-03 -.375E-04
0.242E+03 -.228E+03 -.522E+02 -.226E+03 0.261E+03 0.438E+02 -.159E+02 -.332E+02 0.847E+01 0.964E-04 -.589E-04 0.130E-03
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0.128E+02 0.621E+02 -.157E+02 -.133E+02 -.639E+02 0.167E+02 0.375E+00 0.181E+01 -.105E+01 -.209E-03 -.592E-05 0.313E-03
0.104E+03 0.419E+02 -.208E+03 -.103E+03 -.572E+02 0.212E+03 -.978E+00 0.154E+02 -.365E+01 0.649E-04 -.975E-04 -.243E-03
0.325E+02 -.138E+03 0.965E+02 -.482E+02 0.141E+03 -.107E+03 0.157E+02 -.306E+01 0.102E+02 -.387E-03 -.333E-03 0.100E-03
-.552E+02 0.136E+03 0.196E+01 0.540E+02 -.137E+03 -.155E+01 0.117E+01 0.707E+00 -.466E+00 -.101E-03 -.878E-04 -.339E-03
-.807E+02 0.838E+02 -.216E+03 0.678E+02 -.890E+02 0.221E+03 0.129E+02 0.526E+01 -.541E+01 0.195E-03 0.987E-04 -.639E-04
-.783E+02 0.188E+03 0.103E+03 0.643E+02 -.189E+03 -.110E+03 0.140E+02 0.126E+01 0.606E+01 -.325E-04 -.128E-03 -.140E-03
0.456E+02 0.278E+02 -.720E+02 -.472E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.130E-04 -.737E-05 0.446E-04
0.108E+02 -.740E+02 -.428E+02 -.964E+01 0.788E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.132E-04 -.122E-04 0.357E-04
0.469E+02 -.469E+02 0.777E+02 -.531E+02 0.503E+02 -.817E+02 0.614E+01 -.342E+01 0.394E+01 0.666E-04 -.373E-04 0.110E-04
0.282E+02 0.636E+02 -.495E+02 -.290E+02 -.659E+02 0.543E+02 0.723E+00 0.230E+01 -.482E+01 0.395E-04 -.679E-06 0.115E-04
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0.509E+02 0.585E+02 0.414E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.170E+01 0.327E+01 0.379E-04 -.113E-04 0.663E-05
0.730E+02 0.143E+02 0.469E+02 -.769E+02 -.137E+02 -.505E+02 0.389E+01 -.555E+00 0.367E+01 0.196E-04 -.115E-05 -.177E-05
0.579E+02 0.405E+02 -.475E+02 -.602E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.113E-04 0.840E-05 0.164E-04
0.435E+01 0.678E+02 0.277E+02 -.111E+01 -.718E+02 -.295E+02 -.324E+01 0.394E+01 0.174E+01 0.115E-04 0.543E-05 -.475E-05
0.659E+02 -.598E+02 0.936E+02 -.706E+02 0.638E+02 -.993E+02 0.462E+01 -.398E+01 0.569E+01 0.998E-05 -.154E-04 -.271E-04
0.114E+03 0.558E+00 -.450E+02 -.122E+03 -.247E+01 0.484E+02 0.739E+01 0.190E+01 -.337E+01 0.449E-04 0.446E-05 0.148E-04
-.731E+01 -.346E+02 0.504E+02 0.827E+01 0.355E+02 -.532E+02 -.107E+01 -.867E+00 0.287E+01 -.374E-05 -.565E-04 0.526E-04
0.113E+02 -.630E+02 -.286E+02 -.113E+02 0.653E+02 0.304E+02 0.274E-01 -.240E+01 -.188E+01 0.148E-04 -.895E-04 0.194E-04
-.742E+01 0.376E+02 -.100E+02 0.902E+01 -.394E+02 0.116E+02 -.155E+01 0.190E+01 -.170E+01 -.135E-03 -.366E-06 -.146E-04
-.325E+01 0.264E+02 0.575E+02 0.336E+01 -.273E+02 -.602E+02 -.219E+00 0.919E+00 0.286E+01 -.699E-04 -.131E-04 0.228E-04
0.284E+02 0.606E+02 -.259E+01 -.303E+02 -.626E+02 0.142E+01 0.192E+01 0.204E+01 0.126E+01 0.477E-04 0.817E-04 0.253E-04
-.138E+02 0.440E+02 -.337E+02 0.162E+02 -.454E+02 0.349E+02 -.249E+01 0.141E+01 -.120E+01 -.996E-04 0.784E-04 -.547E-04
0.873E+02 -.195E+02 -.265E+02 -.938E+02 0.217E+02 0.253E+02 0.665E+01 -.226E+01 0.118E+01 0.168E-03 -.588E-04 0.879E-05
-.173E+02 -.436E+02 -.792E+02 0.207E+02 0.478E+02 0.838E+02 -.337E+01 -.423E+01 -.465E+01 -.748E-04 -.933E-04 -.140E-03
-.437E+02 -.310E+02 0.635E+02 0.495E+02 0.327E+02 -.671E+02 -.584E+01 -.133E+01 0.384E+01 -.642E-05 -.272E-05 -.587E-04
0.146E+02 -.588E+02 -.609E+02 -.146E+02 0.620E+02 0.669E+02 0.240E+00 -.309E+01 -.634E+01 -.858E-04 -.161E-04 0.586E-04
-.204E+02 -.110E+02 -.859E+02 0.197E+02 0.111E+02 0.911E+02 0.103E+01 0.471E-01 -.516E+01 -.684E-05 0.189E-04 0.163E-04
-.965E+02 0.154E+02 -.740E+01 0.101E+03 -.171E+02 0.670E+01 -.491E+01 0.178E+01 0.819E+00 -.142E-04 0.485E-05 -.568E-05
-.376E+02 -.620E+02 0.807E+02 0.406E+02 0.687E+02 -.840E+02 -.302E+01 -.666E+01 0.341E+01 0.182E-04 0.403E-04 -.707E-04
0.829E+01 -.108E+02 -.855E+02 -.822E+01 0.102E+02 0.903E+02 -.225E-01 0.511E+00 -.521E+01 -.424E-04 0.301E-04 0.671E-04
0.285E+02 0.287E+02 -.109E+01 -.311E+02 -.327E+02 -.717E+00 0.232E+01 0.425E+01 0.228E+01 -.465E-04 -.212E-05 0.116E-04
0.398E+02 -.674E+02 -.892E+01 -.425E+02 0.719E+02 0.764E+01 0.254E+01 -.454E+01 0.132E+01 -.398E-04 0.383E-04 0.225E-04
0.105E+02 -.828E+02 0.142E+02 -.107E+02 0.877E+02 -.163E+02 0.174E+00 -.493E+01 0.213E+01 -.162E-04 -.359E-04 0.263E-04
0.338E+01 -.368E+02 -.735E+02 -.315E+01 0.373E+02 0.789E+02 -.223E+00 -.577E+00 -.533E+01 -.150E-04 -.102E-04 0.464E-04
0.613E+02 -.167E+02 0.774E-01 -.660E+02 0.144E+02 -.119E+01 0.476E+01 0.230E+01 0.110E+01 -.142E-04 -.714E-05 0.208E-04
-.355E+02 -.894E+02 0.877E+02 0.374E+02 0.956E+02 -.928E+02 -.196E+01 -.627E+01 0.507E+01 -.327E-05 -.174E-04 -.537E-04
-.376E+02 -.902E+02 -.721E+02 0.379E+02 0.961E+02 0.778E+02 -.262E+00 -.595E+01 -.578E+01 -.110E-04 -.778E-05 0.414E-04
-.486E+02 0.154E+02 0.524E+02 0.493E+02 -.155E+02 -.553E+02 -.704E+00 0.131E+00 0.298E+01 0.482E-04 0.395E-05 -.585E-04
-.736E+02 0.264E+02 -.192E+02 0.761E+02 -.273E+02 0.209E+02 -.243E+01 0.814E+00 -.172E+01 0.778E-04 -.750E-05 -.394E-04
0.353E+02 0.474E+02 0.129E+01 -.379E+02 -.487E+02 -.303E+00 0.263E+01 0.134E+01 -.989E+00 -.703E-04 -.419E-04 -.396E-04
0.448E+01 0.309E+01 0.547E+02 -.502E+01 -.133E+01 -.572E+02 0.535E+00 -.178E+01 0.248E+01 -.337E-04 -.145E-04 -.554E-04
0.309E+02 -.591E+00 -.321E+02 -.333E+02 0.264E+01 0.323E+02 0.233E+01 -.204E+01 -.244E+00 -.126E-03 0.293E-04 -.442E-05
0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.626E+02 0.262E+02 0.110E+01 0.286E+01 -.382E+00 -.772E-04 -.687E-04 -.328E-04
-.300E+02 -.572E+02 -.568E+02 0.313E+02 0.640E+02 0.585E+02 -.121E+01 -.686E+01 -.169E+01 0.395E-04 0.225E-03 0.602E-04
-.778E+02 0.581E+02 -.460E+02 0.835E+02 -.622E+02 0.476E+02 -.566E+01 0.416E+01 -.153E+01 0.188E-03 -.119E-03 0.328E-04
-.718E+02 0.124E+02 0.652E+02 0.769E+02 -.108E+02 -.699E+02 -.516E+01 -.154E+01 0.475E+01 -.487E-04 -.102E-04 0.386E-04
-.365E+02 0.842E+02 -.324E+02 0.385E+02 -.895E+02 0.366E+02 -.197E+01 0.538E+01 -.428E+01 -.277E-04 0.549E-04 -.533E-04
-----------------------------------------------------------------------------------------------
0.354E+02 -.551E+02 -.319E+02 -.128E-12 0.156E-12 -.398E-12 -.353E+02 0.551E+02 0.320E+02 -.825E-04 -.164E-02 -.657E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64559 10.51376 5.04644 -0.044109 0.006064 -0.014735
8.20530 7.90893 4.31627 -0.009906 -0.008514 -0.007567
4.29996 9.09019 3.56540 -0.008604 -0.002849 -0.003234
19.27592 12.83503 7.14597 -0.110411 -0.234369 -0.009637
16.43610 11.66539 7.34515 0.197550 -0.207436 0.089064
17.66378 15.54125 7.13943 0.045643 -0.019279 -0.016467
8.25961 9.77289 4.41754 -0.018469 0.000322 0.010160
5.24685 10.68415 3.83269 -0.018479 0.014669 -0.013252
10.98996 10.76078 5.55192 0.018277 -0.051117 -0.007665
13.59840 9.45260 5.46061 -0.191096 -0.261025 -0.041331
11.42202 8.40003 7.43794 0.059788 0.080061 -0.161997
18.08173 11.55885 6.49362 0.046941 -0.140163 -0.178151
19.10878 14.55417 6.46327 0.057919 -0.127520 0.048826
18.89349 8.46218 6.37073 0.031544 0.022230 0.008804
16.93681 6.44250 5.31533 -0.008380 0.062527 0.014401
16.78552 7.35957 8.24398 0.075853 -0.021834 0.046926
8.63940 10.42905 2.94832 0.008956 -0.025816 0.007449
9.44334 10.19237 5.48940 -0.064411 0.040403 0.026641
5.98095 11.20743 2.41942 0.019417 -0.020444 0.047249
4.18404 11.90323 4.24023 0.035510 0.011470 -0.012648
17.87143 11.70871 4.85256 -0.066747 -0.029863 0.069083
18.61471 10.02711 6.78447 0.090948 0.118476 0.072220
18.96854 14.31816 4.81106 0.040244 0.074833 -0.014066
20.52860 15.38584 6.69635 0.053290 0.217724 -0.001352
12.00627 9.47133 6.16363 -0.103121 -0.037607 0.001249
10.55798 9.16834 8.72138 -0.035106 0.046173 -0.052650
14.03603 11.12636 5.41127 -0.023431 -0.373164 0.019873
17.52410 7.42852 6.64634 0.030995 0.037776 -0.056766
17.85229 7.73521 9.54080 -0.029609 0.019753 -0.004480
17.98303 5.18860 4.75025 0.050062 -0.039911 0.008128
6.29783 9.94219 5.92417 -0.000791 0.000211 -0.002969
6.88356 11.53025 5.40809 0.005999 -0.008852 -0.007344
7.87648 10.83805 2.48978 -0.021953 0.012547 -0.023250
8.04929 7.44807 5.30319 -0.002695 0.002666 -0.001520
9.15643 7.52783 3.91426 -0.001178 0.000189 0.001856
7.40186 7.56937 3.64467 0.000803 -0.009902 0.001119
3.50384 9.21484 2.81529 0.001788 0.001175 -0.002970
3.83283 8.73692 4.49862 0.002801 0.007089 -0.004349
4.96962 8.29139 3.21212 -0.002927 0.003424 -0.001523
5.42328 11.66313 1.77069 -0.030786 0.025469 -0.032559
3.33349 11.65376 4.62935 -0.045620 -0.019319 0.022199
11.48180 11.15328 4.20266 -0.116474 -0.006981 0.011468
10.97838 11.93695 6.48015 0.011017 -0.072130 -0.055332
14.39518 8.49960 6.31082 0.038469 0.137356 -0.116658
13.70404 8.98998 4.03057 -0.111196 0.006970 0.178050
10.47996 7.41146 6.83150 0.016681 0.008762 0.088569
12.62481 7.73020 8.01652 -0.062976 0.020876 -0.021361
9.61069 9.50513 8.54651 0.101097 -0.031230 0.029569
11.04111 9.78485 9.37451 -0.037141 -0.061053 -0.068187
14.88869 11.31626 4.87927 -0.041013 0.380492 0.169909
14.02290 11.56918 6.33508 0.276005 0.117183 -0.365330
19.06046 12.83303 8.22863 0.305399 0.113434 0.055679
20.30509 12.46981 6.97087 -0.061473 0.167645 0.125351
18.24593 12.52479 4.46134 -0.021556 0.027689 0.079674
16.45152 11.55789 8.45026 0.047111 -0.046534 -0.424815
15.95075 10.78910 6.87385 -0.318845 0.281831 0.470625
15.91238 12.59206 7.07173 -0.124100 -0.077216 0.036900
17.64080 16.55016 6.69851 0.000658 -0.000947 -0.005676
17.72439 15.65534 8.23291 0.012185 -0.005222 0.008125
16.69959 15.06208 6.91200 0.026931 -0.022947 -0.013651
19.19844 15.06698 4.23812 -0.009568 -0.002188 -0.025479
20.53037 16.07560 7.37727 0.037340 0.032742 -0.016900
19.23089 8.36930 4.91551 -0.003207 -0.039763 0.024130
20.06765 8.06034 7.19591 0.016730 -0.073835 -0.018821
15.68412 5.80305 5.80980 0.005469 0.000946 -0.005540
16.69176 7.30451 4.12174 0.001677 -0.024326 0.035678
15.67966 8.35015 8.36038 -0.018186 0.014281 0.006526
16.26757 5.97087 8.41595 0.006295 0.001462 0.001424
18.03482 8.70982 9.77060 0.016761 -0.070680 0.003070
18.66026 7.15345 9.74606 0.022693 0.024765 0.007264
18.72442 5.41110 4.08946 -0.022136 0.011426 -0.003655
18.27289 4.43137 5.36665 -0.031148 0.020925 -0.013370
-----------------------------------------------------------------------------------
total drift: 0.043698 -0.020532 0.020783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1543510204 eV
energy without entropy= -383.2058620076 energy(sigma->0) = -383.17152135
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.184
5 0.672 1.506 0.017 2.195
6 0.671 1.503 0.017 2.191
7 0.667 0.962 0.335 1.964
8 0.672 0.958 0.317 1.948
9 0.678 0.959 0.266 1.904
10 0.682 0.984 0.236 1.902
11 0.678 0.975 0.231 1.885
12 0.668 0.967 0.339 1.974
13 0.672 0.962 0.320 1.954
14 0.673 0.964 0.275 1.913
15 0.679 0.979 0.235 1.893
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.237 2.972 0.005 4.214
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.243 2.948 0.010 4.201
22 1.233 2.980 0.004 4.218
23 1.242 2.952 0.010 4.204
24 1.246 2.945 0.011 4.201
25 0.974 2.192 0.006 3.172
26 0.963 2.230 0.014 3.207
27 0.973 2.219 0.015 3.207
28 0.975 2.193 0.006 3.173
29 0.961 2.241 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 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.150 0.001 0.000 0.150
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.159 0.002 0.000 0.161
56 0.160 0.002 0.000 0.162
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.152
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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.90
total amount of memory used by VASP MPI-rank0 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 749.995
User time (sec): 659.391
System time (sec): 90.604
Elapsed time (sec): 750.358
Maximum memory used (kb): 1302332.
Average memory used (kb): N/A
Minor page faults: 383157
Major page faults: 0
Voluntary context switches: 13671