iterations/neb0_image08_iter29_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:14:20
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.273 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 0.642 0.642 0.477- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.548 0.583 0.489- 56 1.10 57 1.11 55 1.11 12 1.86
6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.175 0.534 0.255- 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 0.454 0.473 0.365- 44 1.51 45 1.51 27 1.72 25 1.74
11 0.381 0.420 0.496- 46 1.49 47 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 1.68 4 1.86 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 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 0.522 0.196- 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 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.323- 54 0.98 12 1.66
22 0.620 0.501 0.452- 14 1.65 12 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.684 0.769 0.447- 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 0.459 0.581- 48 1.02 49 1.02 11 1.73
27 0.468 0.556 0.362- 50 1.02 51 1.02 10 1.72
28 0.584 0.371 0.443- 14 1.74 16 1.76 15 1.76
29 0.595 0.387 0.636- 70 1.02 69 1.02 16 1.72
30 0.600 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 0.360- 1 1.10
33 0.262 0.542 0.166- 17 0.98
34 0.268 0.372 0.353- 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 0.308- 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 0.424 0.421- 10 1.51
45 0.457 0.450 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 0.497 0.566 0.326- 27 1.02
51 0.469 0.578 0.423- 27 1.02
52 0.635 0.642 0.549- 4 1.10
53 0.676 0.623 0.465- 4 1.10
54 0.608 0.626 0.297- 21 0.98
55 0.548 0.577 0.562- 5 1.11
56 0.531 0.540 0.457- 5 1.10
57 0.530 0.630 0.471- 5 1.11
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 0.419 0.328- 14 1.49
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 0.652- 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)
0.221441590 0.525707910 0.336306120
0.273419850 0.395480040 0.287588370
0.143236100 0.454516160 0.237558990
0.642224600 0.641716910 0.476508160
0.547646940 0.583255860 0.488974480
0.588870020 0.777072010 0.476114030
0.275284770 0.488685780 0.294412590
0.174815500 0.534213350 0.255368360
0.366301510 0.538117960 0.370027350
0.453533110 0.472940950 0.364919950
0.380681540 0.419952710 0.495706600
0.602588240 0.577863940 0.432611860
0.636930320 0.727617030 0.431068750
0.629828900 0.423028580 0.424729300
0.564603100 0.322131230 0.354394120
0.559590750 0.367946140 0.549672730
0.287907310 0.521514550 0.196466300
0.314798050 0.509525970 0.365719700
0.199280020 0.560340720 0.161151340
0.139391570 0.595195000 0.282485510
0.595892150 0.585277360 0.322997340
0.620307950 0.501335170 0.452450810
0.632332230 0.715876800 0.320883680
0.684299390 0.769046290 0.446715970
0.400190300 0.473740740 0.411097880
0.351832790 0.458511030 0.581275680
0.468491100 0.556158120 0.361775910
0.584236770 0.371461450 0.443324130
0.595109500 0.386779520 0.636163120
0.599562010 0.259369730 0.316823200
0.209837930 0.497122190 0.394798000
0.229351170 0.576530410 0.360408980
0.262453430 0.541924990 0.165852690
0.268225810 0.372435760 0.353397160
0.305129130 0.376417770 0.260791300
0.246636610 0.378480180 0.242822420
0.116701820 0.460747110 0.187539270
0.127671190 0.436843390 0.299765670
0.165572070 0.414599480 0.213994160
0.180689430 0.583173930 0.117875920
0.111016620 0.582739670 0.308467040
0.382751490 0.557710060 0.280135730
0.365837910 0.596855060 0.431851260
0.479784760 0.424458870 0.421052650
0.456955850 0.450286390 0.268862860
0.349347630 0.370807100 0.455183780
0.420739570 0.386550550 0.534259880
0.320285220 0.475240190 0.569567700
0.367980310 0.489243400 0.624803310
0.496611310 0.565859820 0.325977870
0.468698320 0.578013190 0.423417320
0.635214760 0.641568160 0.548754950
0.676360710 0.623107120 0.464645130
0.608436200 0.626333490 0.297432450
0.547739830 0.577203740 0.562478980
0.531297770 0.539907620 0.457182840
0.530216610 0.630166750 0.470923340
0.588108260 0.827506200 0.446733420
0.590891720 0.782752790 0.549027320
0.556737410 0.753099350 0.460967390
0.640046170 0.753318340 0.282784310
0.684411580 0.803613750 0.491881510
0.641110570 0.418506820 0.327943650
0.668968700 0.403093390 0.479861540
0.522916790 0.290169190 0.387445980
0.556493280 0.365170690 0.274984300
0.522703790 0.417512610 0.557324400
0.542344090 0.298571390 0.561208120
0.601258360 0.435497080 0.651502700
0.622064200 0.357654500 0.649838950
0.624253640 0.270556100 0.272786020
0.609197870 0.221575330 0.357983520
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)
0.22144159 0.52570791 0.33630612
0.27341985 0.39548004 0.28758837
0.14323610 0.45451616 0.23755899
0.64222460 0.64171691 0.47650816
0.54764694 0.58325586 0.48897448
0.58887002 0.77707201 0.47611403
0.27528477 0.48868578 0.29441259
0.17481550 0.53421335 0.25536836
0.36630151 0.53811796 0.37002735
0.45353311 0.47294095 0.36491995
0.38068154 0.41995271 0.49570660
0.60258824 0.57786394 0.43261186
0.63693032 0.72761703 0.43106875
0.62982890 0.42302858 0.42472930
0.56460310 0.32213123 0.35439412
0.55959075 0.36794614 0.54967273
0.28790731 0.52151455 0.19646630
0.31479805 0.50952597 0.36571970
0.19928002 0.56034072 0.16115134
0.13939157 0.59519500 0.28248551
0.59589215 0.58527736 0.32299734
0.62030795 0.50133517 0.45245081
0.63233223 0.71587680 0.32088368
0.68429939 0.76904629 0.44671597
0.40019030 0.47374074 0.41109788
0.35183279 0.45851103 0.58127568
0.46849110 0.55615812 0.36177591
0.58423677 0.37146145 0.44332413
0.59510950 0.38677952 0.63616312
0.59956201 0.25936973 0.31682320
0.20983793 0.49712219 0.39479800
0.22935117 0.57653041 0.36040898
0.26245343 0.54192499 0.16585269
0.26822581 0.37243576 0.35339716
0.30512913 0.37641777 0.26079130
0.24663661 0.37848018 0.24282242
0.11670182 0.46074711 0.18753927
0.12767119 0.43684339 0.29976567
0.16557207 0.41459948 0.21399416
0.18068943 0.58317393 0.11787592
0.11101662 0.58273967 0.30846704
0.38275149 0.55771006 0.28013573
0.36583791 0.59685506 0.43185126
0.47978476 0.42445887 0.42105265
0.45695585 0.45028639 0.26886286
0.34934763 0.37080710 0.45518378
0.42073957 0.38655055 0.53425988
0.32028522 0.47524019 0.56956770
0.36798031 0.48924340 0.62480331
0.49661131 0.56585982 0.32597787
0.46869832 0.57801319 0.42341732
0.63521476 0.64156816 0.54875495
0.67636071 0.62310712 0.46464513
0.60843620 0.62633349 0.29743245
0.54773983 0.57720374 0.56247898
0.53129777 0.53990762 0.45718284
0.53021661 0.63016675 0.47092334
0.58810826 0.82750620 0.44673342
0.59089172 0.78275279 0.54902732
0.55673741 0.75309935 0.46096739
0.64004617 0.75331834 0.28278431
0.68441158 0.80361375 0.49188151
0.64111057 0.41850682 0.32794365
0.66896870 0.40309339 0.47986154
0.52291679 0.29016919 0.38744598
0.55649328 0.36517069 0.27498430
0.52270379 0.41751261 0.55732440
0.54234409 0.29857139 0.56120812
0.60125836 0.43549708 0.65150270
0.62206420 0.35765450 0.64983895
0.62425364 0.27055610 0.27278602
0.60919787 0.22157533 0.35798352
position of ions in cartesian coordinates (Angst):
6.64324770 10.51415820 5.04459180
8.20259550 7.90960080 4.31382555
4.29708300 9.09032320 3.56338485
19.26673800 12.83433820 7.14762240
16.42940820 11.66511720 7.33461720
17.66610060 15.54144020 7.14171045
8.25854310 9.77371560 4.41618885
5.24446500 10.68426700 3.83052540
10.98904530 10.76235920 5.55041025
13.60599330 9.45881900 5.47379925
11.42044620 8.39905420 7.43559900
18.07764720 11.55727880 6.48917790
19.10790960 14.55234060 6.46603125
18.89486700 8.46057160 6.37093950
16.93809300 6.44262460 5.31591180
16.78772250 7.35892280 8.24509095
8.63721930 10.43029100 2.94699450
9.44394150 10.19051940 5.48579550
5.97840060 11.20681440 2.41727010
4.18174710 11.90390000 4.23728265
17.87676450 11.70554720 4.84496010
18.60923850 10.02670340 6.78676215
18.96996690 14.31753600 4.81325520
20.52898170 15.38092580 6.70073955
12.00570900 9.47481480 6.16646820
10.55498370 9.17022060 8.71913520
14.05473300 11.12316240 5.42663865
17.52710310 7.42922900 6.64986195
17.85328500 7.73559040 9.54244680
17.98686030 5.18739460 4.75234800
6.29513790 9.94244380 5.92197000
6.88053510 11.53060820 5.40613470
7.87360290 10.83849980 2.48779035
8.04677430 7.44871520 5.30095740
9.15387390 7.52835540 3.91186950
7.39909830 7.56960360 3.64233630
3.50105460 9.21494220 2.81308905
3.83013570 8.73686780 4.49648505
4.96716210 8.29198960 3.20991240
5.42068290 11.66347860 1.76813880
3.33049860 11.65479340 4.62700560
11.48254470 11.15420120 4.20203595
10.97513730 11.93710120 6.47776890
14.39354280 8.48917740 6.31578975
13.70867550 9.00572780 4.03294290
10.48042890 7.41614200 6.82775670
12.62218710 7.73101100 8.01389820
9.60855660 9.50480380 8.54351550
11.03940930 9.78486800 9.37204965
14.89833930 11.31719640 4.88966805
14.06094960 11.56026380 6.35125980
19.05644280 12.83136320 8.23132425
20.29082130 12.46214240 6.96967695
18.25308600 12.52666980 4.46148675
16.43219490 11.54407480 8.43718470
15.93893310 10.79815240 6.85774260
15.90649830 12.60333500 7.06385010
17.64324780 16.55012400 6.70100130
17.72675160 15.65505580 8.23540980
16.70212230 15.06198700 6.91451085
19.20138510 15.06636680 4.24176465
20.53234740 16.07227500 7.37822265
19.23331710 8.37013640 4.91915475
20.06906100 8.06186780 7.19792310
15.68750370 5.80338380 5.81168970
16.69479840 7.30341380 4.12476450
15.68111370 8.35025220 8.35986600
16.27032270 5.97142780 8.41812180
18.03775080 8.70994160 9.77254050
18.66192600 7.15309000 9.74758425
18.72760920 5.41112200 4.09179030
18.27593610 4.43150660 5.36975280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1431 (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) : 0.1449609E+04 (-0.4423593E+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 = 15303.32686458
-Hartree energ DENC = -20820.60298621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31618726
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01165144
eigenvalues EBANDS = -1103.26955795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.60880842 eV
energy without entropy = 1449.62045987 energy(sigma->0) = 1449.61269224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216494E+04 (-0.1141084E+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 = 15303.32686458
-Hartree energ DENC = -20820.60298621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31618726
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05585167
eigenvalues EBANDS = -2319.83127570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.11459378 eV
energy without entropy = 233.05874211 energy(sigma->0) = 233.09597656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5958496E+03 (-0.5923321E+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 = 15303.32686458
-Hartree energ DENC = -20820.60298621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31618726
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02681200
eigenvalues EBANDS = -2915.65186972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.73503990 eV
energy without entropy = -362.76185190 energy(sigma->0) = -362.74397724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6996441E+02 (-0.6969039E+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 = 15303.32686458
-Hartree energ DENC = -20820.60298621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31618726
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03140243
eigenvalues EBANDS = -2985.62087205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.69945181 eV
energy without entropy = -432.73085424 energy(sigma->0) = -432.70991928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1578204E+01 (-0.1575213E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2769998 magnetization
Broyden mixing:
rms(total) = 0.42571E+01 rms(broyden)= 0.42547E+01
rms(prec ) = 0.44166E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -20820.60298621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31618726
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03173184
eigenvalues EBANDS = -2987.19940516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.27765551 eV
energy without entropy = -434.30938735 energy(sigma->0) = -434.28823279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4563134E+02 (-0.1483145E+02)
number of electron 184.0000027 magnetization
augmentation part 6.3787790 magnetization
Broyden mixing:
rms(total) = 0.20768E+01 rms(broyden)= 0.20761E+01
rms(prec ) = 0.21148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21248.07855457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.49736792
PAW double counting = 10121.04505146 -9975.54613017
entropy T*S EENTRO = 0.03726299
eigenvalues EBANDS = -2534.16988536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64631756 eV
energy without entropy = -388.68358055 energy(sigma->0) = -388.65873856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3406930E+01 (-0.1283195E+01)
number of electron 184.0000028 magnetization
augmentation part 6.0934331 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21390.02508938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58388722
PAW double counting = 15007.94203487 -14863.15764895
entropy T*S EENTRO = 0.02128340
eigenvalues EBANDS = -2396.17242525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23938791 eV
energy without entropy = -385.26067131 energy(sigma->0) = -385.24648238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467268E+01 (-0.1866706E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1849427 magnetization
Broyden mixing:
rms(total) = 0.43099E+00 rms(broyden)= 0.43092E+00
rms(prec ) = 0.45099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.2529 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21464.72361256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57409235
PAW double counting = 17250.99522954 -17106.42814076
entropy T*S EENTRO = 0.05037397
eigenvalues EBANDS = -2323.80863242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77211971 eV
energy without entropy = -383.82249368 energy(sigma->0) = -383.78891103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5205814E+00 (-0.1618168E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1628269 magnetization
Broyden mixing:
rms(total) = 0.11332E+00 rms(broyden)= 0.11315E+00
rms(prec ) = 0.13338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.3335 1.0691 1.0691 0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21547.36661467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58649005
PAW double counting = 18888.66476572 -18744.38952463
entropy T*S EENTRO = 0.02759218
eigenvalues EBANDS = -2244.34281713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25153830 eV
energy without entropy = -383.27913048 energy(sigma->0) = -383.26073569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7580246E-01 (-0.1438531E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1506659 magnetization
Broyden mixing:
rms(total) = 0.88334E-01 rms(broyden)= 0.88307E-01
rms(prec ) = 0.10493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.2792 1.2262 0.9014 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21568.19608253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22010603
PAW double counting = 19017.14839356 -18872.86310439
entropy T*S EENTRO = 0.03890881
eigenvalues EBANDS = -2224.09252749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17573584 eV
energy without entropy = -383.21464465 energy(sigma->0) = -383.18870544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4434825E-01 (-0.7322233E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1486001 magnetization
Broyden mixing:
rms(total) = 0.57344E-01 rms(broyden)= 0.57303E-01
rms(prec ) = 0.73261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.1946 1.5604 1.0680 1.0680 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21582.44511026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42484376
PAW double counting = 18997.09525689 -18852.74809688
entropy T*S EENTRO = 0.05296000
eigenvalues EBANDS = -2210.07981128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13138759 eV
energy without entropy = -383.18434759 energy(sigma->0) = -383.14904092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1753290E-01 (-0.6081657E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1449368 magnetization
Broyden mixing:
rms(total) = 0.66134E-01 rms(broyden)= 0.66032E-01
rms(prec ) = 0.79163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.1498 2.1498 1.0791 1.0791 0.7739 0.7739 0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21597.75942044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68808001
PAW double counting = 18986.77858945 -18842.39047981
entropy T*S EENTRO = 0.04878194
eigenvalues EBANDS = -2195.04797602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11385469 eV
energy without entropy = -383.16263663 energy(sigma->0) = -383.13011534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1328587E-01 (-0.4160115E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1458889 magnetization
Broyden mixing:
rms(total) = 0.30539E-01 rms(broyden)= 0.30356E-01
rms(prec ) = 0.44115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
2.5065 2.5065 1.1125 1.1125 0.9140 0.8026 0.8026 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21608.33335588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84720472
PAW double counting = 18976.12501706 -18831.70860946
entropy T*S EENTRO = 0.05369084
eigenvalues EBANDS = -2184.65308626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10056882 eV
energy without entropy = -383.15425965 energy(sigma->0) = -383.11846576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4073444E-02 (-0.4445672E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1426042 magnetization
Broyden mixing:
rms(total) = 0.42416E-01 rms(broyden)= 0.42322E-01
rms(prec ) = 0.50680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.6638 2.6638 1.0993 1.0993 0.9012 0.9012 0.8953 0.6679 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21624.40161699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09633957
PAW double counting = 18968.41480271 -18823.96987303
entropy T*S EENTRO = 0.05032637
eigenvalues EBANDS = -2168.85504418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09649537 eV
energy without entropy = -383.14682175 energy(sigma->0) = -383.11327083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2010084E-03 (-0.2034323E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1418409 magnetization
Broyden mixing:
rms(total) = 0.20552E-01 rms(broyden)= 0.20446E-01
rms(prec ) = 0.27371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.9863 2.5780 1.1246 1.1246 0.9738 0.8818 0.8818 0.7110 0.7110 0.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21633.87944560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21997418
PAW double counting = 18959.64092110 -18815.18623349
entropy T*S EENTRO = 0.05264749
eigenvalues EBANDS = -2159.51272821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09629436 eV
energy without entropy = -383.14894186 energy(sigma->0) = -383.11384353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6410688E-02 (-0.7506297E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1399645 magnetization
Broyden mixing:
rms(total) = 0.24091E-01 rms(broyden)= 0.24032E-01
rms(prec ) = 0.29370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
3.4848 2.4924 1.3977 1.1626 1.1626 0.8708 0.8708 0.8059 0.6157 0.6157
0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21640.50337023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27567622
PAW double counting = 18945.31758139 -18800.85435119
entropy T*S EENTRO = 0.05015486
eigenvalues EBANDS = -2152.95696627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10270505 eV
energy without entropy = -383.15285991 energy(sigma->0) = -383.11942334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7642674E-02 (-0.4727281E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1401727 magnetization
Broyden mixing:
rms(total) = 0.16975E-01 rms(broyden)= 0.16957E-01
rms(prec ) = 0.20261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
3.7163 2.4866 1.6075 1.1492 1.1492 0.9310 0.9310 0.8210 0.6240 0.6240
0.5525 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21648.72742779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34228307
PAW double counting = 18932.74519707 -18788.27617548
entropy T*S EENTRO = 0.05013525
eigenvalues EBANDS = -2144.81293001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11034772 eV
energy without entropy = -383.16048297 energy(sigma->0) = -383.12705947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5520314E-02 (-0.1939704E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1404431 magnetization
Broyden mixing:
rms(total) = 0.17372E-01 rms(broyden)= 0.17361E-01
rms(prec ) = 0.20476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
4.9123 2.5258 2.2426 1.1461 1.1216 1.1216 0.9174 0.9174 0.7242 0.7242
0.7542 0.4801 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21652.19387266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36217184
PAW double counting = 18928.53163802 -18784.06107575
entropy T*S EENTRO = 0.05030057
eigenvalues EBANDS = -2141.37360022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11586804 eV
energy without entropy = -383.16616860 energy(sigma->0) = -383.13263489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1011119E-01 (-0.3039446E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1403475 magnetization
Broyden mixing:
rms(total) = 0.82103E-02 rms(broyden)= 0.81416E-02
rms(prec ) = 0.94995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
5.3816 2.6226 2.3946 1.4117 1.1312 1.1312 0.8909 0.8909 0.8026 0.8026
0.7076 0.7076 0.4808 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21658.57703907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39149214
PAW double counting = 18924.13540157 -18779.66287424
entropy T*S EENTRO = 0.05139769
eigenvalues EBANDS = -2135.03292750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12597923 eV
energy without entropy = -383.17737692 energy(sigma->0) = -383.14311179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6587035E-02 (-0.1016903E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1403534 magnetization
Broyden mixing:
rms(total) = 0.52498E-02 rms(broyden)= 0.52334E-02
rms(prec ) = 0.61443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
5.8352 2.6544 2.5242 1.2116 1.2116 1.1880 0.8479 0.8479 0.9415 0.9415
0.7012 0.7012 0.7225 0.4862 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21660.45198731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39362139
PAW double counting = 18927.85554105 -18783.38345561
entropy T*S EENTRO = 0.05157028
eigenvalues EBANDS = -2133.16642624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13256627 eV
energy without entropy = -383.18413654 energy(sigma->0) = -383.14975636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4349672E-02 (-0.2357342E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1402632 magnetization
Broyden mixing:
rms(total) = 0.31663E-02 rms(broyden)= 0.31641E-02
rms(prec ) = 0.38466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
6.1912 3.0353 2.5162 1.9527 1.2435 1.0651 1.0651 0.9142 0.9142 0.8907
0.8907 0.7494 0.6991 0.6991 0.4850 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21661.26374375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38925269
PAW double counting = 18931.33264841 -18786.86051642
entropy T*S EENTRO = 0.05138307
eigenvalues EBANDS = -2132.35451012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13691594 eV
energy without entropy = -383.18829900 energy(sigma->0) = -383.15404363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5897070E-02 (-0.4786650E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1403204 magnetization
Broyden mixing:
rms(total) = 0.47577E-02 rms(broyden)= 0.47502E-02
rms(prec ) = 0.52309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
7.0146 3.4463 2.3447 2.3447 1.1302 1.1182 1.1182 0.8659 0.8659 0.9858
0.9858 0.6942 0.6942 0.7664 0.7664 0.4834 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.09711535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37951879
PAW double counting = 18936.61442604 -18792.14164825
entropy T*S EENTRO = 0.05138790
eigenvalues EBANDS = -2131.51795231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14281301 eV
energy without entropy = -383.19420091 energy(sigma->0) = -383.15994231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1881807E-02 (-0.9260352E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1403186 magnetization
Broyden mixing:
rms(total) = 0.25009E-02 rms(broyden)= 0.24985E-02
rms(prec ) = 0.27373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
7.4663 3.7268 2.4866 2.4866 1.2673 0.9113 0.9113 1.1078 1.1078 1.0158
1.0158 0.7116 0.7116 0.7811 0.7811 0.7680 0.4844 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.46431481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37541551
PAW double counting = 18936.22812687 -18791.75487291
entropy T*S EENTRO = 0.05140554
eigenvalues EBANDS = -2131.14902519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14469482 eV
energy without entropy = -383.19610036 energy(sigma->0) = -383.16183000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1408225E-02 (-0.1058297E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1401746 magnetization
Broyden mixing:
rms(total) = 0.10853E-02 rms(broyden)= 0.10782E-02
rms(prec ) = 0.12846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
7.4918 3.8871 2.4167 2.4167 1.6235 1.2988 1.0622 1.0622 0.9042 0.9042
0.8837 0.8837 0.8568 0.8568 0.7073 0.7073 0.6569 0.4842 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.64952011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37434886
PAW double counting = 18935.99918748 -18791.52599457
entropy T*S EENTRO = 0.05146076
eigenvalues EBANDS = -2130.96415563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14610304 eV
energy without entropy = -383.19756380 energy(sigma->0) = -383.16325663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6307653E-03 (-0.2969647E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1401133 magnetization
Broyden mixing:
rms(total) = 0.17186E-02 rms(broyden)= 0.17160E-02
rms(prec ) = 0.19429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
7.8749 4.2371 2.4262 2.4262 1.6019 1.6019 0.9237 0.9237 0.9664 0.9664
1.0458 1.0458 0.7088 0.7088 0.9386 0.9386 0.7298 0.7298 0.4840 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.71864391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37451812
PAW double counting = 18935.63107087 -18791.15831851
entropy T*S EENTRO = 0.05149172
eigenvalues EBANDS = -2130.89542228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14673381 eV
energy without entropy = -383.19822552 energy(sigma->0) = -383.16389771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4921044E-03 (-0.1659581E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1400723 magnetization
Broyden mixing:
rms(total) = 0.10620E-02 rms(broyden)= 0.10612E-02
rms(prec ) = 0.11782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
8.0593 4.6169 2.4835 2.4835 1.8168 1.8168 0.9277 0.9277 1.0152 1.0152
0.7077 0.7077 1.0590 1.0590 0.9767 0.9767 0.8331 0.8331 0.6964 0.4841
0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.74897756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37328624
PAW double counting = 18935.67940532 -18791.20671556
entropy T*S EENTRO = 0.05140122
eigenvalues EBANDS = -2130.86419575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14722591 eV
energy without entropy = -383.19862713 energy(sigma->0) = -383.16435965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3152363E-03 (-0.1828091E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1401088 magnetization
Broyden mixing:
rms(total) = 0.42490E-03 rms(broyden)= 0.41963E-03
rms(prec ) = 0.48520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
8.1638 5.0128 2.5066 2.5066 1.8488 1.8488 1.1287 1.1287 1.1845 1.1845
0.9221 0.9221 1.0001 1.0001 0.7081 0.7081 0.8618 0.8618 0.7565 0.7565
0.4841 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.74424018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37230435
PAW double counting = 18935.65078525 -18791.17802936
entropy T*S EENTRO = 0.05135018
eigenvalues EBANDS = -2130.86828155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14754115 eV
energy without entropy = -383.19889132 energy(sigma->0) = -383.16465787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1579396E-03 (-0.5710915E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1400981 magnetization
Broyden mixing:
rms(total) = 0.41236E-03 rms(broyden)= 0.41164E-03
rms(prec ) = 0.46992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
8.4299 5.5158 3.0013 2.6326 1.9957 1.5470 1.4240 1.4240 1.2218 1.2218
0.9180 0.9180 0.9560 0.9560 0.7081 0.7081 0.9779 0.8099 0.8099 0.7205
0.7205 0.4841 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.75717320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37224196
PAW double counting = 18935.59872181 -18791.12605867
entropy T*S EENTRO = 0.05134806
eigenvalues EBANDS = -2130.85534921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14769909 eV
energy without entropy = -383.19904715 energy(sigma->0) = -383.16481511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9893490E-04 (-0.3639191E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1400913 magnetization
Broyden mixing:
rms(total) = 0.20546E-03 rms(broyden)= 0.20527E-03
rms(prec ) = 0.23994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
8.4723 5.7274 3.0794 2.5393 2.0512 1.4361 1.4361 1.4291 1.3168 1.1561
1.1561 0.9194 0.9194 0.9836 0.9836 0.7079 0.7079 0.8832 0.8832 0.7844
0.7844 0.7535 0.4841 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.77493468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37236405
PAW double counting = 18935.35581119 -18790.88311262
entropy T*S EENTRO = 0.05136524
eigenvalues EBANDS = -2130.83786137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14779802 eV
energy without entropy = -383.19916326 energy(sigma->0) = -383.16491977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3208973E-04 (-0.1201984E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1400988 magnetization
Broyden mixing:
rms(total) = 0.10485E-03 rms(broyden)= 0.10426E-03
rms(prec ) = 0.12920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7312
8.6277 6.0296 3.4702 2.5177 2.5177 1.8263 1.8263 1.5011 1.5011 1.1980
1.1980 0.9180 0.9180 0.9982 0.9982 0.7080 0.7080 0.9515 0.8461 0.8461
0.8456 0.7400 0.7400 0.4841 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.78147737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37230971
PAW double counting = 18935.34049720 -18790.86775751
entropy T*S EENTRO = 0.05137669
eigenvalues EBANDS = -2130.83134900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14783011 eV
energy without entropy = -383.19920680 energy(sigma->0) = -383.16495567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4802225E-04 (-0.1815658E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1401168 magnetization
Broyden mixing:
rms(total) = 0.10732E-03 rms(broyden)= 0.10727E-03
rms(prec ) = 0.11855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
8.7125 6.1328 3.7231 2.4188 2.4188 1.9863 1.9863 1.3151 1.3151 1.2028
1.2028 0.9180 0.9180 1.0071 1.0071 0.7080 0.7080 0.9672 0.9672 0.3634
0.4841 0.9143 0.8420 0.8420 0.7381 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.79292999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37227188
PAW double counting = 18935.22990518 -18790.75711435
entropy T*S EENTRO = 0.05137088
eigenvalues EBANDS = -2130.81995191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14787813 eV
energy without entropy = -383.19924901 energy(sigma->0) = -383.16500176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5786223E-05 (-0.4460831E-07)
number of electron 184.0000027 magnetization
augmentation part 6.1401168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15303.32686458
-Hartree energ DENC = -21662.79895653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37238742
PAW double counting = 18935.24984194 -18790.77707599
entropy T*S EENTRO = 0.05138090
eigenvalues EBANDS = -2130.81403183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14788392 eV
energy without entropy = -383.19926482 energy(sigma->0) = -383.16501088
--------------------------------------------------------------------------------------------------------
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 -57.5434 2 -57.3952 3 -57.9416 4 -57.6661 5 -57.5579
6 -58.0845 7 -93.0167 8 -93.4876 9 -92.9869 10 -92.7395
11 -92.7793 12 -93.1522 13 -93.6102 14 -93.1177 15 -92.8171
16 -92.7491 17 -79.3329 18 -79.6587 19 -80.4028 20 -80.2117
21 -79.5705 22 -79.7766 23 -80.5311 24 -80.3170 25 -71.9218
26 -72.2263 27 -72.2033 28 -71.9216 29 -72.1402 30 -72.2945
31 -41.6707 32 -41.5745 33 -43.3820 34 -41.1899 35 -41.1446
36 -41.2507 37 -41.7381 38 -41.7737 39 -41.7070 40 -44.7290
41 -44.6616 42 -39.6609 43 -39.7247 44 -39.6903 45 -39.6363
46 -39.7248 47 -39.8061 48 -42.8979 49 -42.9199 50 -42.8789
51 -42.9165 52 -41.8388 53 -41.7208 54 -43.5910 55 -41.3760
56 -41.3965 57 -41.4679 58 -41.8735 59 -41.8924 60 -41.8384
61 -44.8550 62 -44.7740 63 -39.9218 64 -39.8074 65 -39.8429
66 -39.8294 67 -39.6984 68 -39.7812 69 -42.8872 70 -42.8926
71 -43.0047 72 -43.0191
E-fermi : -5.1591 XC(G=0): -1.0214 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1039 2.00000
2 -24.9768 2.00000
3 -24.5609 2.00000
4 -24.4198 2.00000
5 -24.1623 2.00000
6 -24.0319 2.00000
7 -23.6321 2.00000
8 -23.4980 2.00000
9 -20.5906 2.00000
10 -20.4841 2.00000
11 -20.3235 2.00000
12 -20.3002 2.00000
13 -19.5203 2.00000
14 -19.4493 2.00000
15 -17.3569 2.00000
16 -17.1995 2.00000
17 -16.8751 2.00000
18 -16.6695 2.00000
19 -16.4162 2.00000
20 -16.2456 2.00000
21 -13.7242 2.00000
22 -13.5573 2.00000
23 -13.3871 2.00000
24 -13.1723 2.00000
25 -12.7579 2.00000
26 -12.7411 2.00000
27 -12.5824 2.00000
28 -12.4773 2.00000
29 -12.2748 2.00000
30 -12.0466 2.00000
31 -11.7180 2.00000
32 -11.5761 2.00000
33 -11.4085 2.00000
34 -11.3968 2.00000
35 -11.3123 2.00000
36 -11.3093 2.00000
37 -10.5419 2.00000
38 -10.4912 2.00000
39 -10.3278 2.00000
40 -10.1504 2.00000
41 -10.0674 2.00000
42 -9.9160 2.00000
43 -9.8945 2.00000
44 -9.7546 2.00000
45 -9.6891 2.00000
46 -9.6518 2.00000
47 -9.5514 2.00000
48 -9.5321 2.00000
49 -9.4722 2.00000
50 -9.3891 2.00000
51 -9.2827 2.00000
52 -9.2095 2.00000
53 -9.1198 2.00000
54 -9.0528 2.00000
55 -9.0341 2.00000
56 -8.8734 2.00000
57 -8.8400 2.00000
58 -8.6609 2.00000
59 -8.6164 2.00000
60 -8.6004 2.00000
61 -8.4915 2.00000
62 -8.3610 2.00000
63 -8.1942 2.00000
64 -8.1611 2.00000
65 -8.1471 2.00000
66 -8.0255 2.00000
67 -7.9246 2.00000
68 -7.8758 2.00000
69 -7.8417 2.00000
70 -7.7580 2.00000
71 -7.5301 2.00000
72 -7.4486 2.00000
73 -7.4323 2.00000
74 -7.3257 2.00000
75 -7.1806 2.00000
76 -7.1214 2.00000
77 -7.0522 2.00000
78 -6.9945 2.00000
79 -6.8860 2.00000
80 -6.8099 2.00000
81 -6.8041 2.00000
82 -6.6767 2.00000
83 -6.6499 2.00000
84 -6.5052 2.00000
85 -6.0838 2.00000
86 -6.0301 2.00000
87 -5.8923 2.00000
88 -5.8204 2.00003
89 -5.4195 2.06925
90 -5.3648 2.05572
91 -5.3255 1.99561
92 -5.2884 1.87939
93 -0.8418 -0.00000
94 -0.7418 -0.00000
95 -0.3991 -0.00000
96 -0.2761 -0.00000
97 -0.1907 -0.00000
98 -0.1112 -0.00000
99 -0.0240 -0.00000
100 0.0086 -0.00000
101 0.1633 -0.00000
102 0.2410 0.00000
103 0.2670 0.00000
104 0.3417 0.00000
105 0.3873 0.00000
106 0.4131 0.00000
107 0.5204 0.00000
108 0.5679 0.00000
109 0.5745 0.00000
110 0.6208 0.00000
111 0.6674 0.00000
112 0.6797 0.00000
113 0.6992 0.00000
114 0.7206 0.00000
115 0.7646 0.00000
116 0.7917 0.00000
117 0.8141 0.00000
118 0.8297 0.00000
119 0.8516 0.00000
120 0.8850 0.00000
121 0.9104 0.00000
122 0.9345 0.00000
123 0.9762 0.00000
124 1.0568 0.00000
125 1.0711 0.00000
126 1.0872 0.00000
127 1.1173 0.00000
128 1.1454 0.00000
129 1.1703 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 -0.006 -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 -4.312 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 -0.006 8.442 -0.003 0.005 -18.654 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 -18.632
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.100 0.199 -0.039 0.015 0.031 -0.006
-3.073 1.329 -0.075 -0.157 0.038 -0.008 -0.017 0.004
0.100 -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 4777.17178 4657.01941 5869.12299 699.56444 -479.47959 1201.56098
Hartree 6736.46814 6784.04539 8142.29013 614.19740 -412.10897 1167.06954
E(xc) -723.80209 -724.25391 -723.99403 0.16981 -0.28719 -0.07386
Local -13502.62664-13430.62317-15981.74158 -1310.00871 871.36504 -2373.88705
n-local -65.34185 -61.48508 -64.03341 -0.40751 0.23001 -1.81280
augment 10.86212 10.12833 10.01385 -0.28615 1.38555 0.03003
Kinetic 2747.36389 2741.30122 2722.85441 -1.27662 18.72441 9.22137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1419031 -11.1050672 -12.7249003 1.9526692 -0.1707582 2.1082150
in kB -1.2713995 -1.9769208 -2.2652830 0.3476136 -0.0303983 0.3753038
external PRESSURE = -1.8378677 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 0.326E+01 0.103E-03 -.549E-04 0.947E-04
0.639E+02 0.184E+03 0.281E+02 -.635E+02 -.181E+03 -.279E+02 -.331E+00 -.304E+01 -.290E+00 0.170E-03 -.937E-05 0.409E-04
0.159E+03 0.112E+03 0.252E+02 -.157E+03 -.109E+03 -.250E+02 -.168E+01 -.260E+01 -.244E+00 0.109E-03 0.208E-04 0.174E-04
-.150E+03 -.327E+02 -.102E+03 0.148E+03 0.333E+02 0.989E+02 0.177E+01 -.815E+00 0.264E+01 -.120E-03 0.272E-04 -.383E-04
0.549E+02 -.744E+02 -.119E+03 -.523E+02 0.744E+02 0.118E+03 -.254E+01 0.328E-01 0.529E+00 -.274E-03 0.109E-03 -.587E-04
0.504E+02 -.154E+03 -.622E+02 -.483E+02 0.152E+03 0.610E+02 -.207E+01 0.167E+01 0.118E+01 -.858E-04 -.208E-03 0.923E-04
0.915E+02 0.563E+02 0.662E+00 -.936E+02 -.580E+02 -.204E+01 0.206E+01 0.168E+01 0.137E+01 0.503E-04 -.110E-03 -.100E-03
0.122E+03 0.231E+02 -.210E+02 -.122E+03 -.259E+02 0.227E+02 0.924E-01 0.287E+01 -.174E+01 0.813E-04 -.541E-04 0.956E-04
-.873E+01 -.160E+03 0.231E+02 0.102E+02 0.162E+03 -.247E+02 -.144E+01 -.205E+01 0.159E+01 0.803E-03 -.345E-03 0.190E-03
-.374E+02 0.105E+03 0.800E+02 0.386E+02 -.105E+03 -.803E+02 -.147E+01 -.680E+00 0.105E-01 -.663E-03 0.247E-03 0.124E-03
0.261E+02 0.165E+03 -.832E+02 -.262E+02 -.167E+03 0.843E+02 0.225E+00 0.228E+01 -.118E+01 0.182E-03 0.466E-03 -.448E-03
-.637E+02 -.565E+02 -.476E+02 0.618E+02 0.596E+02 0.490E+02 0.194E+01 -.320E+01 -.156E+01 -.215E-03 0.203E-03 -.130E-03
-.435E+02 -.951E+02 -.530E+02 0.422E+02 0.945E+02 0.557E+02 0.139E+01 0.450E+00 -.268E+01 -.977E-04 -.154E-03 0.235E-04
-.218E+03 0.106E+03 0.530E+02 0.220E+03 -.108E+03 -.544E+02 -.213E+01 0.224E+01 0.149E+01 0.269E-03 0.195E-03 -.228E-03
0.442E+02 0.108E+03 0.927E+02 -.461E+02 -.109E+03 -.944E+02 0.194E+01 0.491E+00 0.175E+01 -.497E-03 0.173E-03 -.149E-03
0.614E+02 0.120E+03 -.106E+03 -.628E+02 -.120E+03 0.108E+03 0.150E+01 0.487E-02 -.199E+01 -.444E-03 0.112E-04 0.314E-05
-.750E+02 -.635E+02 0.265E+03 0.111E+03 0.605E+02 -.275E+03 -.360E+02 0.297E+01 0.105E+02 0.312E-03 -.948E-04 0.296E-04
0.915E+02 -.580E+02 -.108E+03 -.985E+02 0.553E+02 0.126E+03 0.692E+01 0.266E+01 -.180E+02 0.663E-03 -.135E-03 0.118E-03
0.727E+02 -.113E+03 0.243E+03 -.388E+02 0.104E+03 -.242E+03 -.339E+02 0.841E+01 -.179E+01 0.860E-04 -.142E-03 -.687E-04
0.242E+03 -.228E+03 -.522E+02 -.226E+03 0.261E+03 0.437E+02 -.158E+02 -.332E+02 0.849E+01 0.806E-04 -.221E-03 0.178E-03
-.376E+02 0.107E+02 0.295E+03 0.203E+02 -.391E+02 -.311E+03 0.173E+02 0.284E+02 0.160E+02 -.231E-03 0.119E-04 -.232E-03
-.231E+03 0.496E+02 -.758E+02 0.235E+03 -.487E+02 0.892E+02 -.454E+01 -.822E+00 -.134E+02 -.631E-05 0.432E-03 -.221E-03
-.910E+02 -.121E+03 0.255E+03 0.806E+02 0.883E+02 -.261E+03 0.105E+02 0.333E+02 0.554E+01 -.114E-03 -.185E-03 -.320E-04
-.316E+03 -.179E+03 -.248E+02 0.343E+03 0.165E+03 0.132E+01 -.268E+02 0.138E+02 0.234E+02 -.329E-03 -.248E-03 0.418E-04
0.128E+02 0.611E+02 -.152E+02 -.132E+02 -.630E+02 0.161E+02 0.427E+00 0.182E+01 -.956E+00 0.241E-03 0.175E-03 -.220E-04
0.104E+03 0.418E+02 -.208E+03 -.103E+03 -.571E+02 0.212E+03 -.987E+00 0.153E+02 -.359E+01 0.128E-03 0.194E-03 -.279E-03
0.353E+02 -.137E+03 0.961E+02 -.512E+02 0.140E+03 -.106E+03 0.158E+02 -.316E+01 0.998E+01 -.841E-03 -.136E-03 -.264E-03
-.553E+02 0.137E+03 0.202E+01 0.541E+02 -.138E+03 -.164E+01 0.116E+01 0.691E+00 -.519E+00 -.232E-03 0.157E-03 -.232E-03
-.807E+02 0.837E+02 -.216E+03 0.677E+02 -.889E+02 0.221E+03 0.129E+02 0.524E+01 -.541E+01 0.100E-03 0.114E-03 0.312E-04
-.783E+02 0.188E+03 0.103E+03 0.643E+02 -.189E+03 -.109E+03 0.140E+02 0.130E+01 0.606E+01 0.725E-04 0.661E-04 0.226E-04
0.456E+02 0.278E+02 -.720E+02 -.472E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.228E-04 0.373E-05 0.293E-04
0.108E+02 -.739E+02 -.428E+02 -.962E+01 0.788E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.191E-04 -.313E-04 0.291E-04
0.468E+02 -.468E+02 0.777E+02 -.530E+02 0.502E+02 -.817E+02 0.613E+01 -.340E+01 0.393E+01 0.675E-04 -.281E-04 -.164E-05
0.282E+02 0.635E+02 -.495E+02 -.289E+02 -.658E+02 0.543E+02 0.722E+00 0.230E+01 -.481E+01 0.482E-04 0.526E-05 -.179E-05
-.344E+02 0.604E+02 0.342E+02 0.390E+02 -.623E+02 -.361E+02 -.465E+01 0.190E+01 0.197E+01 0.337E-04 0.437E-05 0.224E-04
0.509E+02 0.584E+02 0.414E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.170E+01 0.327E+01 0.533E-04 -.488E-05 0.103E-04
0.730E+02 0.143E+02 0.469E+02 -.769E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.900E-05 0.376E-05 -.201E-04
0.579E+02 0.405E+02 -.475E+02 -.602E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.787E-05 0.436E-05 0.414E-04
0.431E+01 0.678E+02 0.277E+02 -.107E+01 -.717E+02 -.295E+02 -.324E+01 0.394E+01 0.174E+01 0.369E-04 -.899E-05 -.131E-04
0.658E+02 -.598E+02 0.935E+02 -.704E+02 0.638E+02 -.992E+02 0.460E+01 -.397E+01 0.567E+01 -.374E-05 -.891E-06 -.564E-04
0.114E+03 0.490E+00 -.449E+02 -.122E+03 -.239E+01 0.483E+02 0.736E+01 0.189E+01 -.336E+01 -.179E-05 -.175E-04 0.431E-04
-.749E+01 -.346E+02 0.503E+02 0.846E+01 0.354E+02 -.532E+02 -.108E+01 -.864E+00 0.287E+01 0.774E-04 -.539E-04 0.745E-04
0.113E+02 -.630E+02 -.285E+02 -.114E+02 0.654E+02 0.304E+02 0.295E-01 -.241E+01 -.189E+01 0.768E-04 -.826E-04 -.211E-05
-.710E+01 0.381E+02 -.990E+01 0.866E+01 -.398E+02 0.115E+02 -.153E+01 0.193E+01 -.168E+01 -.184E-03 0.874E-04 -.532E-04
-.311E+01 0.260E+02 0.576E+02 0.321E+01 -.269E+02 -.602E+02 -.207E+00 0.880E+00 0.283E+01 -.730E-04 0.663E-04 0.786E-04
0.284E+02 0.606E+02 -.246E+01 -.304E+02 -.627E+02 0.124E+01 0.194E+01 0.205E+01 0.128E+01 0.577E-04 0.646E-04 -.227E-04
-.138E+02 0.441E+02 -.337E+02 0.162E+02 -.455E+02 0.349E+02 -.250E+01 0.141E+01 -.121E+01 -.515E-04 0.882E-04 -.932E-04
0.874E+02 -.194E+02 -.264E+02 -.940E+02 0.216E+02 0.252E+02 0.669E+01 -.226E+01 0.120E+01 0.467E-04 0.121E-04 -.149E-04
-.174E+02 -.435E+02 -.793E+02 0.208E+02 0.477E+02 0.839E+02 -.339E+01 -.422E+01 -.466E+01 0.298E-07 0.181E-04 -.626E-04
-.434E+02 -.314E+02 0.643E+02 0.493E+02 0.331E+02 -.681E+02 -.588E+01 -.139E+01 0.393E+01 -.196E-03 -.353E-04 0.316E-04
0.143E+02 -.582E+02 -.612E+02 -.142E+02 0.614E+02 0.673E+02 0.971E-01 -.308E+01 -.640E+01 -.101E-03 -.984E-04 -.133E-03
-.205E+02 -.110E+02 -.860E+02 0.198E+02 0.110E+02 0.912E+02 0.100E+01 0.518E-01 -.516E+01 -.347E-04 0.165E-04 0.177E-04
-.965E+02 0.157E+02 -.734E+01 0.101E+03 -.174E+02 0.662E+01 -.491E+01 0.182E+01 0.837E+00 -.319E-04 0.727E-05 -.135E-04
-.377E+02 -.620E+02 0.800E+02 0.407E+02 0.686E+02 -.832E+02 -.301E+01 -.665E+01 0.332E+01 -.527E-04 -.550E-04 -.313E-04
0.885E+01 -.103E+02 -.854E+02 -.881E+01 0.967E+01 0.903E+02 0.398E-01 0.585E+00 -.523E+01 -.653E-04 0.446E-04 -.184E-04
0.281E+02 0.285E+02 -.785E+00 -.308E+02 -.325E+02 -.112E+01 0.236E+01 0.425E+01 0.233E+01 -.100E-03 0.668E-04 -.211E-04
0.393E+02 -.676E+02 -.912E+01 -.417E+02 0.717E+02 0.796E+01 0.245E+01 -.446E+01 0.127E+01 -.503E-04 -.400E-04 0.539E-06
0.105E+02 -.828E+02 0.142E+02 -.107E+02 0.878E+02 -.163E+02 0.173E+00 -.493E+01 0.213E+01 -.253E-04 -.101E-04 0.344E-05
0.336E+01 -.368E+02 -.736E+02 -.313E+01 0.373E+02 0.789E+02 -.223E+00 -.574E+00 -.533E+01 -.203E-04 -.273E-04 0.999E-04
0.612E+02 -.167E+02 0.333E-01 -.660E+02 0.144E+02 -.115E+01 0.476E+01 0.230E+01 0.110E+01 -.696E-04 -.620E-04 0.544E-05
-.357E+02 -.895E+02 0.876E+02 0.376E+02 0.958E+02 -.928E+02 -.198E+01 -.628E+01 0.507E+01 -.726E-05 -.454E-05 -.706E-04
-.378E+02 -.905E+02 -.720E+02 0.381E+02 0.965E+02 0.778E+02 -.277E+00 -.600E+01 -.579E+01 -.250E-04 -.139E-05 0.640E-04
-.487E+02 0.154E+02 0.524E+02 0.494E+02 -.155E+02 -.554E+02 -.713E+00 0.127E+00 0.300E+01 0.411E-04 0.492E-04 -.624E-04
-.737E+02 0.263E+02 -.192E+02 0.761E+02 -.272E+02 0.209E+02 -.243E+01 0.808E+00 -.173E+01 0.764E-04 0.106E-04 -.231E-04
0.353E+02 0.474E+02 0.128E+01 -.380E+02 -.487E+02 -.280E+00 0.263E+01 0.134E+01 -.996E+00 -.135E-03 0.689E-05 -.942E-05
0.450E+01 0.312E+01 0.548E+02 -.504E+01 -.132E+01 -.573E+02 0.536E+00 -.179E+01 0.249E+01 -.862E-04 0.722E-04 -.556E-04
0.309E+02 -.525E+00 -.321E+02 -.332E+02 0.256E+01 0.323E+02 0.232E+01 -.203E+01 -.239E+00 -.153E-03 0.681E-04 -.254E-04
0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.111E+01 0.286E+01 -.386E+00 -.874E-04 -.496E-04 -.175E-04
-.302E+02 -.572E+02 -.568E+02 0.314E+02 0.640E+02 0.585E+02 -.123E+01 -.685E+01 -.170E+01 0.708E-05 0.139E-03 0.463E-04
-.777E+02 0.581E+02 -.460E+02 0.834E+02 -.622E+02 0.475E+02 -.565E+01 0.415E+01 -.153E+01 0.921E-04 -.499E-04 0.249E-04
-.718E+02 0.123E+02 0.652E+02 0.769E+02 -.107E+02 -.699E+02 -.516E+01 -.155E+01 0.475E+01 0.161E-03 0.724E-04 -.134E-03
-.365E+02 0.841E+02 -.325E+02 0.385E+02 -.895E+02 0.368E+02 -.197E+01 0.538E+01 -.430E+01 0.555E-04 -.138E-03 0.131E-03
-----------------------------------------------------------------------------------------------
0.356E+02 -.555E+02 -.322E+02 0.163E-12 0.156E-12 0.426E-13 -.355E+02 0.555E+02 0.322E+02 -.126E-02 0.618E-03 -.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64325 10.51416 5.04459 -0.032233 -0.000336 -0.017844
8.20260 7.90960 4.31383 -0.006583 -0.010154 -0.004784
4.29708 9.09032 3.56338 -0.002708 0.002107 -0.004467
19.26674 12.83434 7.14762 -0.125945 -0.252519 -0.002194
16.42941 11.66512 7.33462 0.080275 0.039983 0.037799
17.66610 15.54144 7.14171 0.030026 -0.014646 -0.004029
8.25854 9.77372 4.41619 -0.047969 -0.009976 -0.009748
5.24447 10.68427 3.83053 -0.025335 0.011274 -0.010477
10.98905 10.76236 5.55041 0.038594 -0.076653 0.003617
13.60599 9.45882 5.47380 -0.282789 -0.449274 -0.208197
11.42045 8.39905 7.43560 0.059507 0.178767 -0.111765
18.07765 11.55728 6.48918 0.019833 -0.147774 -0.172738
19.10791 14.55234 6.46603 0.070596 -0.110993 0.033232
18.89487 8.46057 6.37094 0.024228 0.119547 0.096495
16.93809 6.44262 5.31591 0.072389 0.030231 0.080942
16.78772 7.35892 8.24509 0.062284 0.019284 0.068778
8.63722 10.43029 2.94699 -0.006154 -0.012526 -0.007127
9.44394 10.19052 5.48580 -0.059021 0.047438 0.039569
5.97840 11.20681 2.41727 0.003117 0.000130 0.014426
4.18175 11.90390 4.23728 0.005217 0.000524 0.003331
17.87676 11.70555 4.84496 -0.027276 0.035033 0.099679
18.60924 10.02670 6.78676 0.116764 0.061570 0.042949
18.96997 14.31754 4.81326 0.029521 0.055076 0.002898
20.52898 15.38093 6.70074 0.062585 0.172000 -0.045529
12.00571 9.47481 6.16647 -0.017071 -0.023879 -0.024219
10.55498 9.17022 8.71914 0.030336 -0.028474 -0.087672
14.05473 11.12316 5.42664 -0.157981 -0.279279 0.088499
17.52710 7.42923 6.64986 -0.005177 -0.031592 -0.143146
17.85328 7.73559 9.54245 0.011433 0.000934 0.016222
17.98686 5.18739 4.75235 -0.009048 0.018559 0.013842
6.29514 9.94244 5.92197 -0.001146 -0.000585 0.000470
6.88054 11.53061 5.40613 0.006147 -0.001722 -0.003709
7.87360 10.83850 2.48779 -0.004243 0.001954 -0.009858
8.04677 7.44872 5.30096 -0.002674 0.003466 -0.005541
9.15387 7.52836 3.91187 -0.005296 0.001338 0.003261
7.39910 7.56960 3.64234 0.003354 -0.005244 0.003787
3.50105 9.21494 2.81309 0.003233 0.001762 -0.000957
3.83014 8.73687 4.49649 0.001181 0.006006 -0.001973
4.96716 8.29199 3.20991 -0.003394 0.001541 -0.001289
5.42068 11.66348 1.76814 -0.009963 0.007508 -0.006419
3.33050 11.65479 4.62701 -0.011194 -0.010698 0.006797
11.48254 11.15420 4.20204 -0.105878 -0.003860 0.005786
10.97514 11.93710 6.47777 0.006677 -0.049133 -0.043367
14.39354 8.48918 6.31579 0.025065 0.164404 -0.114027
13.70868 9.00573 4.03294 -0.111895 0.019592 0.282617
10.48043 7.41614 6.82776 -0.027964 -0.042408 0.062489
12.62219 7.73101 8.01390 -0.045268 0.002285 -0.007055
9.60856 9.50480 8.54352 0.051624 -0.004757 0.029109
11.03941 9.78487 9.37205 -0.036909 -0.040323 -0.051682
14.89834 11.31720 4.88967 0.089986 0.369008 0.052735
14.06095 11.56026 6.35126 0.222183 0.157593 -0.308302
19.05644 12.83136 8.23132 0.285598 0.106401 0.042966
20.29082 12.46214 6.96968 0.014291 0.163921 0.118840
18.25309 12.52667 4.46149 -0.053018 -0.032220 0.094721
16.43219 11.54407 8.43718 0.078709 -0.012086 -0.382775
15.93893 10.79815 6.85774 -0.317329 0.224213 0.425908
15.90650 12.60334 7.06385 0.009396 -0.292003 0.107640
17.64325 16.55012 6.70100 -0.000892 0.006949 -0.008033
17.72675 15.65506 8.23541 0.012539 -0.005059 0.002666
16.70212 15.06199 6.91451 0.019814 -0.019728 -0.013259
19.20139 15.06637 4.24176 -0.003807 0.014677 -0.041439
20.53235 16.07227 7.37822 0.035427 0.075867 0.027129
19.23332 8.37014 4.91915 0.004980 -0.045028 -0.025881
20.06906 8.06187 7.19792 0.017910 -0.069534 -0.022850
15.68750 5.80338 5.81169 -0.014922 -0.007486 -0.001551
16.69480 7.30341 4.12476 -0.006487 0.002497 -0.000894
15.68111 8.35025 8.35987 -0.009850 0.002567 0.009279
16.27032 5.97143 8.41812 -0.000599 -0.017305 0.001363
18.03775 8.70994 9.77254 0.009797 -0.075134 -0.003669
18.66193 7.15309 9.74758 -0.008956 0.044107 0.000390
18.72761 5.41112 4.09179 -0.008313 0.007840 -0.009482
18.27594 4.43151 5.36975 -0.019326 0.004433 -0.002287
-----------------------------------------------------------------------------------
total drift: 0.048570 -0.034272 0.014646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1478839186 eV
energy without entropy= -383.1992648176 energy(sigma->0) = -383.16501088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.186
5 0.672 1.505 0.017 2.193
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.335 1.965
8 0.672 0.958 0.317 1.948
9 0.678 0.960 0.266 1.904
10 0.681 0.984 0.236 1.901
11 0.679 0.977 0.231 1.887
12 0.668 0.967 0.339 1.973
13 0.672 0.963 0.321 1.956
14 0.673 0.965 0.275 1.913
15 0.679 0.978 0.234 1.891
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.237 2.973 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.946 0.010 4.199
22 1.233 2.979 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.191 0.006 3.171
26 0.963 2.231 0.014 3.208
27 0.973 2.225 0.015 3.213
28 0.975 2.193 0.006 3.174
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.149 0.001 0.000 0.150
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.159 0.002 0.000 0.161
56 0.160 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
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 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 672.793
User time (sec): 599.715
System time (sec): 73.078
Elapsed time (sec): 674.072
Maximum memory used (kb): 1305256.
Average memory used (kb): N/A
Minor page faults: 371854
Major page faults: 0
Voluntary context switches: 11697