iterations/neb0_image07_iter48_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 08:11:09
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 0.335- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.273 0.395 0.287- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.143 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.643 0.478- 53 1.11 52 1.11 12 1.86 13 1.88
5 0.560 0.583 0.515- 57 1.13 56 1.14 55 1.15 12 1.83
6 0.590 0.777 0.477- 59 1.10 60 1.10 58 1.11 13 1.89
7 0.274 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.174 0.535 0.254- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.364 0.538 0.368- 42 1.48 43 1.51 18 1.65 25 1.75
10 0.446 0.469 0.346- 45 1.51 44 1.55 25 1.72 27 1.89
11 0.379 0.419 0.495- 47 1.51 46 1.51 26 1.74 25 1.76
12 0.609 0.580 0.443- 22 1.65 21 1.67 5 1.83 4 1.86
13 0.639 0.729 0.431- 24 1.67 23 1.68 4 1.88 6 1.89
14 0.631 0.422 0.427- 64 1.49 63 1.51 22 1.65 28 1.74
15 0.566 0.322 0.356- 65 1.50 66 1.50 30 1.72 28 1.76
16 0.561 0.367 0.551- 67 1.49 68 1.50 29 1.72 28 1.76
17 0.287 0.520 0.194- 33 0.99 7 1.65
18 0.312 0.512 0.365- 9 1.65 7 1.65
19 0.198 0.562 0.161- 40 0.98 8 1.67
20 0.139 0.595 0.283- 41 0.98 8 1.66
21 0.593 0.588 0.336- 54 1.00 12 1.67
22 0.626 0.502 0.454- 14 1.65 12 1.65
23 0.633 0.716 0.321- 61 0.97 13 1.68
24 0.686 0.773 0.446- 62 0.96 13 1.67
25 0.397 0.470 0.405- 10 1.72 9 1.75 11 1.76
26 0.351 0.458 0.581- 48 1.01 49 1.02 11 1.74
27 0.449 0.562 0.322- 50 1.10 51 1.15 10 1.89
28 0.585 0.372 0.444- 14 1.74 16 1.76 15 1.76
29 0.597 0.387 0.637- 69 1.02 70 1.03 16 1.72
30 0.600 0.259 0.317- 71 1.01 72 1.01 15 1.72
31 0.209 0.498 0.393- 1 1.10
32 0.229 0.577 0.359- 1 1.10
33 0.262 0.542 0.164- 17 0.99
34 0.267 0.372 0.353- 2 1.10
35 0.304 0.376 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.179 0.584 0.117- 19 0.98
41 0.110 0.582 0.309- 20 0.98
42 0.380 0.557 0.278- 9 1.48
43 0.366 0.597 0.431- 9 1.51
44 0.479 0.436 0.411- 10 1.55
45 0.452 0.434 0.257- 10 1.51
46 0.347 0.368 0.456- 11 1.51
47 0.420 0.386 0.533- 11 1.51
48 0.320 0.475 0.569- 26 1.01
49 0.367 0.489 0.624- 26 1.02
50 0.485 0.561 0.314- 27 1.10
51 0.435 0.586 0.386- 27 1.15
52 0.640 0.643 0.549- 4 1.11
53 0.687 0.630 0.469- 4 1.11
54 0.606 0.624 0.301- 21 1.00
55 0.564 0.590 0.590- 5 1.15
56 0.553 0.529 0.493- 5 1.14
57 0.537 0.621 0.486- 5 1.13
58 0.589 0.827 0.448- 6 1.11
59 0.592 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.640 0.753 0.282- 23 0.97
62 0.685 0.805 0.493- 24 0.96
63 0.642 0.418 0.329- 14 1.51
64 0.671 0.402 0.482- 14 1.49
65 0.524 0.290 0.389- 15 1.50
66 0.557 0.365 0.276- 15 1.50
67 0.524 0.417 0.562- 16 1.49
68 0.543 0.298 0.563- 16 1.50
69 0.602 0.435 0.653- 29 1.02
70 0.624 0.357 0.652- 29 1.03
71 0.624 0.270 0.273- 30 1.01
72 0.609 0.221 0.357- 30 1.01
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)
0.220509530 0.526121710 0.334603970
0.272757590 0.395290620 0.287085580
0.142682130 0.454813460 0.236389670
0.650967110 0.643260920 0.477988230
0.560224560 0.582876400 0.514678100
0.589856140 0.776505050 0.477176590
0.273967220 0.488653720 0.292557630
0.174004840 0.534694160 0.254176990
0.364329560 0.537771910 0.367962310
0.445565250 0.469427300 0.345569440
0.379141140 0.419243470 0.494715830
0.609437410 0.579866090 0.442565180
0.639362110 0.728748860 0.431373390
0.631400840 0.422394980 0.426769450
0.565568390 0.321671460 0.355558220
0.560563820 0.367481350 0.551054800
0.286901170 0.519618740 0.193623860
0.312155390 0.512031110 0.365200110
0.198406070 0.561541030 0.160886610
0.138587090 0.594824630 0.282753230
0.592920270 0.587576860 0.336433060
0.626037630 0.501758210 0.453888280
0.633102880 0.716288910 0.321394240
0.685932110 0.773489470 0.445563150
0.396518100 0.470445130 0.405404430
0.350527600 0.457970900 0.581385900
0.448986660 0.562144640 0.322443580
0.585047960 0.371518010 0.444398800
0.596657190 0.386514680 0.636658300
0.599757780 0.258776380 0.316721840
0.209228100 0.497501800 0.393276570
0.229031650 0.576685720 0.358722930
0.261784760 0.542129730 0.163709030
0.267475940 0.372042350 0.352763340
0.304495100 0.376319700 0.260292580
0.246025120 0.378664160 0.242048390
0.116118190 0.461095690 0.186418190
0.127050280 0.437478930 0.298776520
0.164843950 0.414554500 0.213159960
0.179457270 0.583923180 0.116543670
0.110016140 0.581612130 0.308544200
0.380315250 0.557343030 0.278040320
0.365700850 0.596733480 0.431060310
0.478886850 0.435543260 0.410625040
0.451697060 0.434002760 0.257304860
0.347371380 0.367840630 0.456433580
0.420015400 0.386415330 0.533212870
0.319598930 0.475487650 0.569201390
0.366593930 0.489482000 0.623752710
0.485333490 0.561079150 0.314490760
0.434880000 0.586303850 0.386407910
0.639862240 0.642513300 0.548866420
0.686741800 0.629902600 0.469244900
0.606362120 0.624416620 0.300759430
0.563717270 0.590079280 0.590220820
0.552601210 0.529371680 0.492632020
0.536893000 0.621304380 0.485814970
0.588950780 0.827111270 0.447618460
0.591695920 0.782783690 0.550108540
0.557405460 0.753053520 0.462086750
0.640465760 0.752962530 0.282250290
0.685342450 0.805429550 0.493277630
0.641810140 0.417877260 0.328575960
0.670543120 0.401720450 0.481574970
0.523593790 0.289734040 0.388900550
0.557229180 0.365442650 0.275734160
0.523961320 0.416878560 0.561962370
0.543231060 0.297883660 0.562565930
0.601794540 0.435281820 0.653467180
0.623805460 0.357140500 0.651940020
0.624473200 0.269984120 0.273444100
0.609402790 0.220872220 0.356996620
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)
0.22050953 0.52612171 0.33460397
0.27275759 0.39529062 0.28708558
0.14268213 0.45481346 0.23638967
0.65096711 0.64326092 0.47798823
0.56022456 0.58287640 0.51467810
0.58985614 0.77650505 0.47717659
0.27396722 0.48865372 0.29255763
0.17400484 0.53469416 0.25417699
0.36432956 0.53777191 0.36796231
0.44556525 0.46942730 0.34556944
0.37914114 0.41924347 0.49471583
0.60943741 0.57986609 0.44256518
0.63936211 0.72874886 0.43137339
0.63140084 0.42239498 0.42676945
0.56556839 0.32167146 0.35555822
0.56056382 0.36748135 0.55105480
0.28690117 0.51961874 0.19362386
0.31215539 0.51203111 0.36520011
0.19840607 0.56154103 0.16088661
0.13858709 0.59482463 0.28275323
0.59292027 0.58757686 0.33643306
0.62603763 0.50175821 0.45388828
0.63310288 0.71628891 0.32139424
0.68593211 0.77348947 0.44556315
0.39651810 0.47044513 0.40540443
0.35052760 0.45797090 0.58138590
0.44898666 0.56214464 0.32244358
0.58504796 0.37151801 0.44439880
0.59665719 0.38651468 0.63665830
0.59975778 0.25877638 0.31672184
0.20922810 0.49750180 0.39327657
0.22903165 0.57668572 0.35872293
0.26178476 0.54212973 0.16370903
0.26747594 0.37204235 0.35276334
0.30449510 0.37631970 0.26029258
0.24602512 0.37866416 0.24204839
0.11611819 0.46109569 0.18641819
0.12705028 0.43747893 0.29877652
0.16484395 0.41455450 0.21315996
0.17945727 0.58392318 0.11654367
0.11001614 0.58161213 0.30854420
0.38031525 0.55734303 0.27804032
0.36570085 0.59673348 0.43106031
0.47888685 0.43554326 0.41062504
0.45169706 0.43400276 0.25730486
0.34737138 0.36784063 0.45643358
0.42001540 0.38641533 0.53321287
0.31959893 0.47548765 0.56920139
0.36659393 0.48948200 0.62375271
0.48533349 0.56107915 0.31449076
0.43488000 0.58630385 0.38640791
0.63986224 0.64251330 0.54886642
0.68674180 0.62990260 0.46924490
0.60636212 0.62441662 0.30075943
0.56371727 0.59007928 0.59022082
0.55260121 0.52937168 0.49263202
0.53689300 0.62130438 0.48581497
0.58895078 0.82711127 0.44761846
0.59169592 0.78278369 0.55010854
0.55740546 0.75305352 0.46208675
0.64046576 0.75296253 0.28225029
0.68534245 0.80542955 0.49327763
0.64181014 0.41787726 0.32857596
0.67054312 0.40172045 0.48157497
0.52359379 0.28973404 0.38890055
0.55722918 0.36544265 0.27573416
0.52396132 0.41687856 0.56196237
0.54323106 0.29788366 0.56256593
0.60179454 0.43528182 0.65346718
0.62380546 0.35714050 0.65194002
0.62447320 0.26998412 0.27344410
0.60940279 0.22087222 0.35699662
position of ions in cartesian coordinates (Angst):
6.61528590 10.52243420 5.01905955
8.18272770 7.90581240 4.30628370
4.28046390 9.09626920 3.54584505
19.52901330 12.86521840 7.16982345
16.80673680 11.65752800 7.72017150
17.69568420 15.53010100 7.15764885
8.21901660 9.77307440 4.38836445
5.22014520 10.69388320 3.81265485
10.92988680 10.75543820 5.51943465
13.36695750 9.38854600 5.18354160
11.37423420 8.38486940 7.42073745
18.28312230 11.59732180 6.63847770
19.18086330 14.57497720 6.47060085
18.94202520 8.44789960 6.40154175
16.96705170 6.43342920 5.33337330
16.81691460 7.34962700 8.26582200
8.60703510 10.39237480 2.90435790
9.36466170 10.24062220 5.47800165
5.95218210 11.23082060 2.41329915
4.15761270 11.89649260 4.24129845
17.78760810 11.75153720 5.04649590
18.78112890 10.03516420 6.80832420
18.99308640 14.32577820 4.82091360
20.57796330 15.46978940 6.68344725
11.89554300 9.40890260 6.08106645
10.51582800 9.15941800 8.72078850
13.46959980 11.24289280 4.83665370
17.55143880 7.43036020 6.66598200
17.89971570 7.73029360 9.54987450
17.99273340 5.17552760 4.75082760
6.27684300 9.95003600 5.89914855
6.87094950 11.53371440 5.38084395
7.85354280 10.84259460 2.45563545
8.02427820 7.44084700 5.29145010
9.13485300 7.52639400 3.90438870
7.38075360 7.57328320 3.63072585
3.48354570 9.22191380 2.79627285
3.81150840 8.74957860 4.48164780
4.94531850 8.29109000 3.19739940
5.38371810 11.67846360 1.74815505
3.30048420 11.63224260 4.62816300
11.40945750 11.14686060 4.17060480
10.97102550 11.93466960 6.46590465
14.36660550 8.71086520 6.15937560
13.55091180 8.68005520 3.85957290
10.42114140 7.35681260 6.84650370
12.60046200 7.72830660 7.99819305
9.58796790 9.50975300 8.53802085
10.99781790 9.78964000 9.35629065
14.56000470 11.22158300 4.71736140
13.04640000 11.72607700 5.79611865
19.19586720 12.85026600 8.23299630
20.60225400 12.59805200 7.03867350
18.19086360 12.48833240 4.51139145
16.91151810 11.80158560 8.85331230
16.57803630 10.58743360 7.38948030
16.10679000 12.42608760 7.28722455
17.66852340 16.54222540 6.71427690
17.75087760 15.65567380 8.25162810
16.72216380 15.06107040 6.93130125
19.21397280 15.05925060 4.23375435
20.56027350 16.10859100 7.39916445
19.25430420 8.35754520 4.92863940
20.11629360 8.03440900 7.22362455
15.70781370 5.79468080 5.83350825
16.71687540 7.30885300 4.13601240
15.71883960 8.33757120 8.42943555
16.29693180 5.95767320 8.43848895
18.05383620 8.70563640 9.80200770
18.71416380 7.14281000 9.77910030
18.73419600 5.39968240 4.10166150
18.28208370 4.41744440 5.35494930
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2388
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) : 0.1437138E+04 (-0.4416636E+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 = 14946.90658322
-Hartree energ DENC = -20480.03785156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.46488815
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03107962
eigenvalues EBANDS = -1099.07639365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.13825797 eV
energy without entropy = 1437.10717836 energy(sigma->0) = 1437.12789810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1202065E+04 (-0.1127181E+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 = 14946.90658322
-Hartree energ DENC = -20480.03785156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.46488815
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04146650
eigenvalues EBANDS = -2301.15130489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.07373362 eV
energy without entropy = 235.03226712 energy(sigma->0) = 235.05991145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5985225E+03 (-0.5946559E+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 = 14946.90658322
-Hartree energ DENC = -20480.03785156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.46488815
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02043794
eigenvalues EBANDS = -2899.65273879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.44872885 eV
energy without entropy = -363.46916679 energy(sigma->0) = -363.45554150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6632326E+02 (-0.6607198E+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 = 14946.90658322
-Hartree energ DENC = -20480.03785156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.46488815
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161846
eigenvalues EBANDS = -2965.96717964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.77198917 eV
energy without entropy = -429.78360763 energy(sigma->0) = -429.77586199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1461079E+01 (-0.1458053E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2143721 magnetization
Broyden mixing:
rms(total) = 0.42099E+01 rms(broyden)= 0.42075E+01
rms(prec ) = 0.43691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -20480.03785156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.46488815
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161871
eigenvalues EBANDS = -2967.42825874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.23306802 eV
energy without entropy = -431.24468673 energy(sigma->0) = -431.23694092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4475340E+02 (-0.1482548E+02)
number of electron 184.0000056 magnetization
augmentation part 6.3040436 magnetization
Broyden mixing:
rms(total) = 0.20566E+01 rms(broyden)= 0.20558E+01
rms(prec ) = 0.20942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
1.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -20903.56920986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.37197956
PAW double counting = 10028.47889312 -9882.87533648
entropy T*S EENTRO = 0.04832345
eigenvalues EBANDS = -2519.08260412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.47966550 eV
energy without entropy = -386.52798895 energy(sigma->0) = -386.49577332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3257902E+01 (-0.1323219E+01)
number of electron 184.0000056 magnetization
augmentation part 6.0299778 magnetization
Broyden mixing:
rms(total) = 0.10325E+01 rms(broyden)= 0.10323E+01
rms(prec ) = 0.10581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.2734 1.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21038.90173593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.11023238
PAW double counting = 14737.40348448 -14592.43369528
entropy T*S EENTRO = 0.03579830
eigenvalues EBANDS = -2387.58413643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22176366 eV
energy without entropy = -383.25756196 energy(sigma->0) = -383.23369642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1448157E+01 (-0.2071060E+00)
number of electron 184.0000057 magnetization
augmentation part 6.1201159 magnetization
Broyden mixing:
rms(total) = 0.44119E+00 rms(broyden)= 0.44113E+00
rms(prec ) = 0.46022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
2.2451 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21112.59808354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.00033318
PAW double counting = 16866.31580373 -16721.53968459
entropy T*S EENTRO = 0.05159056
eigenvalues EBANDS = -2316.15185445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77360629 eV
energy without entropy = -381.82519685 energy(sigma->0) = -381.79080315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5552583E+00 (-0.1176498E+00)
number of electron 184.0000056 magnetization
augmentation part 6.0958850 magnetization
Broyden mixing:
rms(total) = 0.12286E+00 rms(broyden)= 0.12272E+00
rms(prec ) = 0.14224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.3000 1.0696 0.9591 0.9591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21194.64685283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.06150504
PAW double counting = 18518.98654558 -18374.48813280
entropy T*S EENTRO = 0.03967738
eigenvalues EBANDS = -2237.31937917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.21834799 eV
energy without entropy = -381.25802537 energy(sigma->0) = -381.23157378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6342198E-01 (-0.2343947E-01)
number of electron 184.0000056 magnetization
augmentation part 6.0851603 magnetization
Broyden mixing:
rms(total) = 0.88980E-01 rms(broyden)= 0.88864E-01
rms(prec ) = 0.10498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.2861 1.1996 0.8917 0.8917 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21214.49546102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.62348952
PAW double counting = 18624.10486271 -18479.58213677
entropy T*S EENTRO = 0.04267869
eigenvalues EBANDS = -2217.99664795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.15492600 eV
energy without entropy = -381.19760469 energy(sigma->0) = -381.16915223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2967602E-01 (-0.5380182E-02)
number of electron 184.0000056 magnetization
augmentation part 6.0850243 magnetization
Broyden mixing:
rms(total) = 0.66368E-01 rms(broyden)= 0.66329E-01
rms(prec ) = 0.82137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.1442 1.6017 1.0414 1.0414 0.7680 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21224.99778757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.81310150
PAW double counting = 18624.82641394 -18480.26666799
entropy T*S EENTRO = 0.05432098
eigenvalues EBANDS = -2207.70291966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12524998 eV
energy without entropy = -381.17957096 energy(sigma->0) = -381.14335697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.8922847E-02 (-0.2002426E-01)
number of electron 184.0000056 magnetization
augmentation part 6.0798446 magnetization
Broyden mixing:
rms(total) = 0.87568E-01 rms(broyden)= 0.87398E-01
rms(prec ) = 0.10266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
2.1689 1.7524 1.0951 1.0951 0.8272 0.6401 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21241.24376955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06454077
PAW double counting = 18593.54015916 -18448.92847223
entropy T*S EENTRO = 0.04870404
eigenvalues EBANDS = -2191.74577815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.11632713 eV
energy without entropy = -381.16503118 energy(sigma->0) = -381.13256181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2383276E-01 (-0.1756000E-02)
number of electron 184.0000056 magnetization
augmentation part 6.0821566 magnetization
Broyden mixing:
rms(total) = 0.42745E-01 rms(broyden)= 0.42653E-01
rms(prec ) = 0.54792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.2666 2.2666 1.0599 1.0599 0.9033 0.9033 0.5102 0.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21250.36017536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.23588440
PAW double counting = 18604.31928394 -18459.68916580
entropy T*S EENTRO = 0.05491886
eigenvalues EBANDS = -2182.80152923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09249437 eV
energy without entropy = -381.14741323 energy(sigma->0) = -381.11080066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5025711E-02 (-0.2329570E-02)
number of electron 184.0000056 magnetization
augmentation part 6.0767371 magnetization
Broyden mixing:
rms(total) = 0.34704E-01 rms(broyden)= 0.34615E-01
rms(prec ) = 0.45120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.5391 2.5391 1.0502 1.0502 0.9032 0.9032 0.6826 0.6826 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21263.40327986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44043744
PAW double counting = 18593.59832325 -18448.94260426
entropy T*S EENTRO = 0.05203710
eigenvalues EBANDS = -2169.98067114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08746866 eV
energy without entropy = -381.13950575 energy(sigma->0) = -381.10481436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1813652E-02 (-0.1313293E-02)
number of electron 184.0000056 magnetization
augmentation part 6.0772089 magnetization
Broyden mixing:
rms(total) = 0.29350E-01 rms(broyden)= 0.29260E-01
rms(prec ) = 0.36907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.9378 2.5739 1.0985 1.0985 0.9381 0.9381 0.9004 0.5602 0.5602 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21275.36477188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60265435
PAW double counting = 18584.09549783 -18439.41687437
entropy T*S EENTRO = 0.05201110
eigenvalues EBANDS = -2158.20246085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08565501 eV
energy without entropy = -381.13766611 energy(sigma->0) = -381.10299204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2911380E-02 (-0.9818700E-03)
number of electron 184.0000056 magnetization
augmentation part 6.0795644 magnetization
Broyden mixing:
rms(total) = 0.23727E-01 rms(broyden)= 0.23603E-01
rms(prec ) = 0.29575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
3.1593 2.5253 0.9265 0.9265 1.1232 1.1232 0.9981 0.7703 0.5489 0.5489
0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21283.41877686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68798594
PAW double counting = 18570.43928616 -18425.74678481
entropy T*S EENTRO = 0.05570415
eigenvalues EBANDS = -2150.25426978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08856639 eV
energy without entropy = -381.14427053 energy(sigma->0) = -381.10713444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7435684E-02 (-0.3958443E-03)
number of electron 184.0000056 magnetization
augmentation part 6.0771008 magnetization
Broyden mixing:
rms(total) = 0.17167E-01 rms(broyden)= 0.17115E-01
rms(prec ) = 0.21631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
3.6203 2.5072 1.3909 0.8669 0.8669 1.1668 1.1668 0.9828 0.5842 0.5842
0.5913 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21290.40072477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75136371
PAW double counting = 18561.27895574 -18416.58519620
entropy T*S EENTRO = 0.05262074
eigenvalues EBANDS = -2143.34131011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09600207 eV
energy without entropy = -381.14862281 energy(sigma->0) = -381.11354232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9649396E-02 (-0.4257696E-03)
number of electron 184.0000056 magnetization
augmentation part 6.0766755 magnetization
Broyden mixing:
rms(total) = 0.14673E-01 rms(broyden)= 0.14615E-01
rms(prec ) = 0.17158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
4.5561 2.4717 2.0897 0.8796 0.8796 1.0908 1.0908 1.0498 0.8322 0.5610
0.5610 0.5414 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21298.82012646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81411802
PAW double counting = 18549.71084989 -18405.01380368
entropy T*S EENTRO = 0.05259321
eigenvalues EBANDS = -2134.99757126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.10565147 eV
energy without entropy = -381.15824468 energy(sigma->0) = -381.12318254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6802115E-02 (-0.2487355E-03)
number of electron 184.0000056 magnetization
augmentation part 6.0767760 magnetization
Broyden mixing:
rms(total) = 0.83460E-02 rms(broyden)= 0.83145E-02
rms(prec ) = 0.99208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
5.6054 2.5162 2.5162 0.8166 0.8166 1.1020 1.1020 1.0696 1.0696 0.9294
0.5649 0.5649 0.5708 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21304.27228012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84503770
PAW double counting = 18545.36409074 -18400.66457337
entropy T*S EENTRO = 0.05295060
eigenvalues EBANDS = -2129.58596795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.11245358 eV
energy without entropy = -381.16540418 energy(sigma->0) = -381.13010378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8502493E-02 (-0.1102240E-03)
number of electron 184.0000056 magnetization
augmentation part 6.0765079 magnetization
Broyden mixing:
rms(total) = 0.74565E-02 rms(broyden)= 0.74261E-02
rms(prec ) = 0.84644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
6.0293 2.6466 2.5098 1.2622 1.2622 1.1770 0.8430 0.8430 0.8592 0.8592
0.5703 0.5703 0.7025 0.7025 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21307.19959720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84633844
PAW double counting = 18546.01958967 -18401.32015474
entropy T*S EENTRO = 0.05229516
eigenvalues EBANDS = -2126.66771623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12095608 eV
energy without entropy = -381.17325123 energy(sigma->0) = -381.13838779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4854260E-02 (-0.2817842E-04)
number of electron 184.0000056 magnetization
augmentation part 6.0769000 magnetization
Broyden mixing:
rms(total) = 0.33933E-02 rms(broyden)= 0.33880E-02
rms(prec ) = 0.40651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
6.4033 2.8387 2.5978 1.8526 1.4162 1.0245 1.0245 0.8909 0.8909 0.7879
0.7879 0.8714 0.5701 0.5701 0.6126 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21307.93944995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83824142
PAW double counting = 18549.30921844 -18404.60904248
entropy T*S EENTRO = 0.05251989
eigenvalues EBANDS = -2125.92558648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12581034 eV
energy without entropy = -381.17833023 energy(sigma->0) = -381.14331697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5557639E-02 (-0.3503314E-04)
number of electron 184.0000056 magnetization
augmentation part 6.0767800 magnetization
Broyden mixing:
rms(total) = 0.27157E-02 rms(broyden)= 0.27142E-02
rms(prec ) = 0.31355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
6.9747 3.4300 2.2919 2.2919 1.1860 1.1860 1.0756 1.0756 0.8230 0.8230
0.8063 0.8063 0.8054 0.5695 0.5695 0.6251 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21308.68118720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83145081
PAW double counting = 18555.56327935 -18410.86285655
entropy T*S EENTRO = 0.05253621
eigenvalues EBANDS = -2125.18287940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13136797 eV
energy without entropy = -381.18390418 energy(sigma->0) = -381.14888004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1999055E-02 (-0.8847421E-05)
number of electron 184.0000056 magnetization
augmentation part 6.0767038 magnetization
Broyden mixing:
rms(total) = 0.13101E-02 rms(broyden)= 0.13036E-02
rms(prec ) = 0.16074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
7.4225 3.7644 2.3583 2.3583 1.3670 1.3670 1.0828 1.0828 0.8237 0.8237
0.8919 0.8919 0.8336 0.8336 0.5698 0.5698 0.6260 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.00829110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82767895
PAW double counting = 18556.21625012 -18411.51565526
entropy T*S EENTRO = 0.05259600
eigenvalues EBANDS = -2124.85423455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13336703 eV
energy without entropy = -381.18596303 energy(sigma->0) = -381.15089903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1630470E-02 (-0.6882293E-05)
number of electron 184.0000056 magnetization
augmentation part 6.0766326 magnetization
Broyden mixing:
rms(total) = 0.95731E-03 rms(broyden)= 0.95654E-03
rms(prec ) = 0.11574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
7.7518 4.1673 2.4443 2.4443 1.5106 1.5106 1.0526 1.0526 1.0474 1.0474
0.8206 0.8206 0.8648 0.7761 0.7761 0.5698 0.5698 0.6270 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.17380003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82465846
PAW double counting = 18556.10337928 -18411.40269347
entropy T*S EENTRO = 0.05251889
eigenvalues EBANDS = -2124.68734945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13499750 eV
energy without entropy = -381.18751639 energy(sigma->0) = -381.15250380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7700332E-03 (-0.2903763E-05)
number of electron 184.0000056 magnetization
augmentation part 6.0766787 magnetization
Broyden mixing:
rms(total) = 0.11383E-02 rms(broyden)= 0.11350E-02
rms(prec ) = 0.12798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
8.1427 4.6931 2.5265 2.5265 1.5859 1.5859 1.0541 1.0541 1.0598 1.0598
0.8210 0.8210 0.9455 0.9455 0.8381 0.8381 0.5697 0.5697 0.6302 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.26459789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82416115
PAW double counting = 18556.02039639 -18411.31976205
entropy T*S EENTRO = 0.05259559
eigenvalues EBANDS = -2124.59684954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13576753 eV
energy without entropy = -381.18836312 energy(sigma->0) = -381.15329940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4663009E-03 (-0.1753039E-05)
number of electron 184.0000056 magnetization
augmentation part 6.0766288 magnetization
Broyden mixing:
rms(total) = 0.40928E-03 rms(broyden)= 0.40615E-03
rms(prec ) = 0.48419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
8.3167 5.1603 2.7177 2.5797 1.6135 1.6135 1.5256 1.1287 1.1287 0.9924
0.9924 0.8208 0.8208 0.8489 0.8489 0.5697 0.5697 0.7843 0.7843 0.6295
0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.30849932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82373863
PAW double counting = 18555.94535456 -18411.24476129
entropy T*S EENTRO = 0.05254719
eigenvalues EBANDS = -2124.55290242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13623383 eV
energy without entropy = -381.18878102 energy(sigma->0) = -381.15374956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2279062E-03 (-0.8723718E-06)
number of electron 184.0000056 magnetization
augmentation part 6.0766608 magnetization
Broyden mixing:
rms(total) = 0.36803E-03 rms(broyden)= 0.36774E-03
rms(prec ) = 0.41662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
8.4202 5.4721 2.9261 2.4881 2.0379 1.4721 1.4721 1.0467 1.0467 1.1068
1.1068 0.8203 0.8203 0.8803 0.8803 0.8460 0.8460 0.8311 0.4378 0.6306
0.5697 0.5697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.32532549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82352073
PAW double counting = 18555.44681672 -18410.74621398
entropy T*S EENTRO = 0.05257179
eigenvalues EBANDS = -2124.53612033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13646174 eV
energy without entropy = -381.18903353 energy(sigma->0) = -381.15398567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8371614E-04 (-0.2758376E-06)
number of electron 184.0000056 magnetization
augmentation part 6.0766585 magnetization
Broyden mixing:
rms(total) = 0.24175E-03 rms(broyden)= 0.24166E-03
rms(prec ) = 0.27894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
8.5255 5.6843 3.2971 2.5629 2.1755 1.6157 1.6157 0.8203 0.8203 1.1246
1.1246 1.0459 1.0459 0.5697 0.5697 0.4378 1.0758 0.8760 0.8760 0.9332
0.8264 0.8264 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.33493516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82357003
PAW double counting = 18555.31515385 -18410.61461385
entropy T*S EENTRO = 0.05256782
eigenvalues EBANDS = -2124.52657697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13654546 eV
energy without entropy = -381.18911328 energy(sigma->0) = -381.15406806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7577199E-04 (-0.3272248E-06)
number of electron 184.0000056 magnetization
augmentation part 6.0766458 magnetization
Broyden mixing:
rms(total) = 0.18339E-03 rms(broyden)= 0.18271E-03
rms(prec ) = 0.20437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
8.5417 5.9833 3.5234 2.6447 2.2974 1.6624 1.6624 1.2828 1.0926 1.0926
0.8201 0.8201 0.5697 0.5697 0.4378 1.0226 1.0226 0.8430 0.8430 0.9270
0.9270 0.6302 0.8242 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.35414750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82370988
PAW double counting = 18555.12582261 -18410.42530449
entropy T*S EENTRO = 0.05256826
eigenvalues EBANDS = -2124.50755880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13662123 eV
energy without entropy = -381.18918949 energy(sigma->0) = -381.15414398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2405541E-04 (-0.1170327E-06)
number of electron 184.0000056 magnetization
augmentation part 6.0766385 magnetization
Broyden mixing:
rms(total) = 0.14223E-03 rms(broyden)= 0.14211E-03
rms(prec ) = 0.15569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
8.5934 6.1734 3.6935 2.5278 2.5278 1.4068 1.4068 1.5617 1.5617 1.4405
0.8203 0.8203 0.5697 0.5697 0.4378 1.0370 1.0370 0.8758 0.8758 0.9467
0.9467 0.6305 0.8153 0.7964 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.35944221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82367656
PAW double counting = 18555.14790635 -18410.44740743
entropy T*S EENTRO = 0.05256124
eigenvalues EBANDS = -2124.50222861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13664528 eV
energy without entropy = -381.18920653 energy(sigma->0) = -381.15416570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1773549E-04 (-0.9750651E-07)
number of electron 184.0000056 magnetization
augmentation part 6.0766467 magnetization
Broyden mixing:
rms(total) = 0.14241E-03 rms(broyden)= 0.14226E-03
rms(prec ) = 0.15583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
8.6864 6.3486 3.9292 2.5870 2.5870 1.8333 1.8333 1.1420 1.1420 1.2659
1.2659 0.8202 0.8202 0.5697 0.5697 0.4378 1.0412 1.0412 0.9467 0.9467
1.0433 0.8401 0.8401 0.6303 0.8569 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.36587205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82372139
PAW double counting = 18555.25230834 -18410.55181413
entropy T*S EENTRO = 0.05255687
eigenvalues EBANDS = -2124.49585225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13666302 eV
energy without entropy = -381.18921989 energy(sigma->0) = -381.15418198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1083535E-04 (-0.4501094E-07)
number of electron 184.0000056 magnetization
augmentation part 6.0766473 magnetization
Broyden mixing:
rms(total) = 0.62610E-04 rms(broyden)= 0.62246E-04
rms(prec ) = 0.69274E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7515
8.7758 6.6345 4.3283 2.8370 2.6849 2.1805 1.5844 1.5844 1.2276 1.2276
1.1490 1.1490 0.8201 0.8201 0.5697 0.5697 0.4378 1.0023 1.0023 0.9402
0.9402 0.8685 0.8685 0.6303 0.8377 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.37131688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82378364
PAW double counting = 18555.31082483 -18410.61035065
entropy T*S EENTRO = 0.05256151
eigenvalues EBANDS = -2124.49046512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13667385 eV
energy without entropy = -381.18923536 energy(sigma->0) = -381.15419436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6881939E-05 (-0.3809375E-07)
number of electron 184.0000056 magnetization
augmentation part 6.0766473 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14946.90658322
-Hartree energ DENC = -21309.37296979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82377077
PAW double counting = 18555.33917382 -18410.63869444
entropy T*S EENTRO = 0.05256035
eigenvalues EBANDS = -2124.48881026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13668074 eV
energy without entropy = -381.18924108 energy(sigma->0) = -381.15420085
--------------------------------------------------------------------------------------------------------
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 -57.4796 2 -57.3990 3 -57.9196 4 -57.7319 5 -57.6544
6 -58.1073 7 -92.9875 8 -93.4172 9 -93.0699 10 -93.1666
11 -92.8998 12 -93.1156 13 -93.6891 14 -93.1321 15 -92.8639
16 -92.8181 17 -79.3403 18 -79.6209 19 -80.4158 20 -80.1956
21 -79.4879 22 -79.7095 23 -80.4687 24 -80.2590 25 -71.9351
26 -72.3327 27 -72.4421 28 -71.9793 29 -72.2341 30 -72.3046
31 -41.6450 32 -41.5426 33 -43.3342 34 -41.1784 35 -41.1514
36 -41.2591 37 -41.7202 38 -41.7522 39 -41.6869 40 -44.5969
41 -44.5595 42 -39.7618 43 -39.9998 44 -39.7078 45 -40.1070
46 -39.5494 47 -39.8224 48 -43.0781 49 -43.0173 50 -42.3294
51 -42.2561 52 -41.8459 53 -41.6513 54 -43.4041 55 -41.2385
56 -41.3229 57 -41.2230 58 -41.8277 59 -41.8437 60 -41.7618
61 -44.8591 62 -44.8290 63 -39.7979 64 -39.7517 65 -39.8426
66 -39.7614 67 -39.7797 68 -39.8155 69 -42.9457 70 -42.8438
71 -43.0857 72 -43.0982
E-fermi : -5.2123 XC(G=0): -1.0290 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0441 2.00000
2 -24.9479 2.00000
3 -24.5365 2.00000
4 -24.3798 2.00000
5 -24.0416 2.00000
6 -24.0122 2.00000
7 -23.4916 2.00000
8 -23.4819 2.00000
9 -20.5424 2.00000
10 -20.5332 2.00000
11 -20.3281 2.00000
12 -20.1597 2.00000
13 -19.5381 2.00000
14 -19.2085 2.00000
15 -17.3111 2.00000
16 -17.1788 2.00000
17 -16.8594 2.00000
18 -16.6537 2.00000
19 -16.2705 2.00000
20 -16.2380 2.00000
21 -13.6512 2.00000
22 -13.5465 2.00000
23 -13.3593 2.00000
24 -13.2186 2.00000
25 -12.7830 2.00000
26 -12.7670 2.00000
27 -12.5052 2.00000
28 -12.4507 2.00000
29 -12.2564 2.00000
30 -12.1246 2.00000
31 -11.7008 2.00000
32 -11.4565 2.00000
33 -11.4434 2.00000
34 -11.3812 2.00000
35 -11.3624 2.00000
36 -11.2160 2.00000
37 -10.4952 2.00000
38 -10.3943 2.00000
39 -10.2501 2.00000
40 -10.1036 2.00000
41 -10.0968 2.00000
42 -9.8916 2.00000
43 -9.8745 2.00000
44 -9.7935 2.00000
45 -9.7421 2.00000
46 -9.5935 2.00000
47 -9.5555 2.00000
48 -9.5225 2.00000
49 -9.3933 2.00000
50 -9.3594 2.00000
51 -9.1714 2.00000
52 -9.1413 2.00000
53 -9.0948 2.00000
54 -8.9668 2.00000
55 -8.9322 2.00000
56 -8.9232 2.00000
57 -8.7276 2.00000
58 -8.6944 2.00000
59 -8.6054 2.00000
60 -8.5716 2.00000
61 -8.4119 2.00000
62 -8.1852 2.00000
63 -8.1471 2.00000
64 -8.1262 2.00000
65 -8.0436 2.00000
66 -7.9351 2.00000
67 -7.9116 2.00000
68 -7.7709 2.00000
69 -7.7652 2.00000
70 -7.7363 2.00000
71 -7.6188 2.00000
72 -7.4428 2.00000
73 -7.3418 2.00000
74 -7.3083 2.00000
75 -7.1700 2.00000
76 -7.1582 2.00000
77 -7.0120 2.00000
78 -6.9844 2.00000
79 -6.8987 2.00000
80 -6.8382 2.00000
81 -6.7153 2.00000
82 -6.6848 2.00000
83 -6.5061 2.00000
84 -6.4511 2.00000
85 -6.0915 2.00000
86 -5.9168 2.00001
87 -5.9046 2.00001
88 -5.7004 2.00301
89 -5.4555 2.07089
90 -5.4040 2.04053
91 -5.3880 2.01512
92 -5.3393 1.87043
93 -0.8533 -0.00000
94 -0.7608 -0.00000
95 -0.5533 -0.00000
96 -0.3742 -0.00000
97 -0.3198 -0.00000
98 -0.1594 -0.00000
99 -0.0912 -0.00000
100 -0.0530 -0.00000
101 0.0443 -0.00000
102 0.1441 0.00000
103 0.2386 0.00000
104 0.2504 0.00000
105 0.3522 0.00000
106 0.3705 0.00000
107 0.4583 0.00000
108 0.4977 0.00000
109 0.5021 0.00000
110 0.5443 0.00000
111 0.5735 0.00000
112 0.6458 0.00000
113 0.6908 0.00000
114 0.7022 0.00000
115 0.7331 0.00000
116 0.7830 0.00000
117 0.7837 0.00000
118 0.8180 0.00000
119 0.8291 0.00000
120 0.8692 0.00000
121 0.8886 0.00000
122 0.9082 0.00000
123 0.9695 0.00000
124 0.9882 0.00000
125 1.0202 0.00000
126 1.0350 0.00000
127 1.0780 0.00000
128 1.0932 0.00000
129 1.1139 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.422
-0.004 -0.005 8.434 -0.003 0.005 -18.639 0.005 -0.010
-0.010 -0.013 -0.003 8.430 -0.002 0.005 -18.630 0.003
0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.615
total augmentation occupancy for first ion, spin component: 1
7.309 -3.106 0.095 0.194 -0.030 0.014 0.030 -0.005
-3.106 1.347 -0.071 -0.154 0.031 -0.008 -0.017 0.003
0.095 -0.071 1.592 -0.002 -0.006 0.138 -0.003 0.006
0.194 -0.154 -0.002 1.591 0.007 -0.003 0.132 -0.001
-0.030 0.031 -0.006 0.007 1.616 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 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 4610.15081 4479.83841 5856.90485 570.62716 -519.35677 1148.74803
Hartree 6579.77796 6617.45087 8112.14074 535.77022 -450.47627 1142.79392
E(xc) -721.85995 -722.44555 -722.40224 0.02610 -0.33713 -0.20862
Local -13170.62872-13091.93564-15945.24825 -1110.78888 949.64269 -2296.92473
n-local -62.02788 -60.53724 -59.27374 -2.39199 1.76459 -2.56515
augment 10.50748 10.36201 9.55938 -0.06046 1.30278 0.05835
Kinetic 2733.35575 2735.93105 2715.50513 11.39045 16.15358 9.46292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9618068 -18.5733371 -20.0513858 4.5725948 -1.3065235 1.3647331
in kB -1.4173585 -3.3064200 -3.5695418 0.8140120 -0.2325869 0.2429494
external PRESSURE = -2.7644401 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.314E+02 -.107E+03 -.106E+03 0.301E+02 0.103E+03 -.104E+01 0.124E+01 0.324E+01 -.261E-05 -.346E-04 0.110E-04
0.637E+02 0.186E+03 0.259E+02 -.633E+02 -.183E+03 -.255E+02 -.348E+00 -.295E+01 -.393E+00 0.467E-04 0.102E-04 0.280E-04
0.159E+03 0.113E+03 0.263E+02 -.157E+03 -.110E+03 -.261E+02 -.181E+01 -.264E+01 -.231E+00 0.392E-04 0.569E-04 0.133E-04
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0.727E+02 -.628E+02 -.138E+03 -.711E+02 0.639E+02 0.138E+03 -.223E+01 -.107E+01 0.129E+00 0.612E-04 -.145E-04 0.113E-04
0.534E+02 -.147E+03 -.599E+02 -.514E+02 0.145E+03 0.587E+02 -.186E+01 0.175E+01 0.114E+01 0.358E-04 -.936E-04 0.405E-04
0.916E+02 0.594E+02 0.276E+01 -.938E+02 -.609E+02 -.367E+01 0.213E+01 0.143E+01 0.973E+00 0.225E-03 0.318E-04 0.258E-03
0.123E+03 0.237E+02 -.187E+02 -.123E+03 -.264E+02 0.207E+02 -.110E+00 0.257E+01 -.183E+01 0.308E-04 -.579E-04 0.789E-05
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0.458E+02 0.101E+03 0.888E+02 -.477E+02 -.102E+03 -.906E+02 0.166E+01 0.859E+00 0.177E+01 0.127E-03 -.985E-04 -.832E-06
0.670E+02 0.116E+03 -.100E+03 -.685E+02 -.116E+03 0.102E+03 0.163E+01 -.194E+00 -.212E+01 0.672E-04 -.238E-04 -.602E-04
-.714E+02 -.535E+02 0.270E+03 0.107E+03 0.484E+02 -.282E+03 -.354E+02 0.520E+01 0.114E+02 0.355E-04 -.457E-04 -.899E-04
0.971E+02 -.694E+02 -.121E+03 -.105E+03 0.687E+02 0.139E+03 0.806E+01 0.876E+00 -.185E+02 0.478E-05 -.106E-03 0.313E-03
0.733E+02 -.119E+03 0.244E+03 -.396E+02 0.112E+03 -.243E+03 -.339E+02 0.724E+01 -.189E+01 0.455E-04 -.138E-03 0.942E-05
0.245E+03 -.228E+03 -.557E+02 -.230E+03 0.262E+03 0.483E+02 -.155E+02 -.335E+02 0.752E+01 0.242E-04 -.147E-03 0.116E-03
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-.293E+01 0.789E+02 -.300E+02 0.234E+01 -.809E+02 0.326E+02 0.134E+00 0.192E+01 -.255E+01 -.624E-04 -.559E-04 0.524E-04
0.948E+02 0.432E+02 -.207E+03 -.936E+02 -.597E+02 0.211E+03 -.708E+00 0.163E+02 -.454E+01 -.465E-04 0.667E-04 -.843E-04
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-.455E+02 0.127E+03 0.601E+01 0.443E+02 -.127E+03 -.592E+01 0.126E+01 0.612E+00 -.882E-01 0.819E-04 -.753E-04 -.786E-04
-.797E+02 0.855E+02 -.211E+03 0.681E+02 -.909E+02 0.215E+03 0.120E+02 0.516E+01 -.404E+01 0.153E-03 0.109E-05 -.959E-04
-.738E+02 0.184E+03 0.103E+03 0.592E+02 -.185E+03 -.109E+03 0.144E+02 0.141E+01 0.642E+01 -.586E-04 0.132E-03 0.811E-04
0.455E+02 0.279E+02 -.724E+02 -.471E+02 -.306E+02 0.767E+02 0.158E+01 0.270E+01 -.423E+01 -.373E-05 -.279E-05 0.177E-04
0.105E+02 -.743E+02 -.428E+02 -.926E+01 0.792E+02 0.445E+02 -.123E+01 -.483E+01 -.179E+01 0.451E-05 -.498E-05 0.156E-04
0.457E+02 -.496E+02 0.770E+02 -.514E+02 0.531E+02 -.807E+02 0.589E+01 -.363E+01 0.375E+01 -.663E-05 -.637E-05 -.104E-04
0.283E+02 0.638E+02 -.496E+02 -.290E+02 -.661E+02 0.544E+02 0.731E+00 0.232E+01 -.480E+01 0.182E-04 0.654E-05 -.479E-05
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0.510E+02 0.586E+02 0.415E+02 -.549E+02 -.603E+02 -.448E+02 0.387E+01 0.167E+01 0.330E+01 0.168E-04 0.558E-06 0.453E-05
0.730E+02 0.143E+02 0.470E+02 -.769E+02 -.138E+02 -.507E+02 0.388E+01 -.561E+00 0.365E+01 0.120E-06 0.672E-05 -.804E-05
0.581E+02 0.404E+02 -.476E+02 -.603E+02 -.422E+02 0.520E+02 0.227E+01 0.174E+01 -.450E+01 -.106E-05 0.888E-05 0.206E-04
0.459E+01 0.681E+02 0.276E+02 -.138E+01 -.721E+02 -.293E+02 -.322E+01 0.397E+01 0.172E+01 0.147E-04 0.157E-05 -.637E-05
0.655E+02 -.581E+02 0.931E+02 -.696E+02 0.615E+02 -.981E+02 0.442E+01 -.367E+01 0.547E+01 0.941E-05 -.191E-04 -.551E-05
0.114E+03 0.163E+01 -.444E+02 -.121E+03 -.346E+01 0.474E+02 0.715E+01 0.194E+01 -.322E+01 -.263E-04 -.223E-04 0.358E-04
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0.104E+02 -.625E+02 -.317E+02 -.104E+02 0.646E+02 0.334E+02 0.505E-02 -.231E+01 -.184E+01 -.156E-04 -.141E-04 0.167E-04
-.138E+02 0.268E+02 -.108E+02 0.153E+02 -.275E+02 0.120E+02 -.170E+01 0.122E+01 -.178E+01 0.908E-05 -.192E-04 0.666E-05
-.688E+01 0.321E+02 0.515E+02 0.700E+01 -.333E+02 -.540E+02 -.418E+00 0.142E+01 0.261E+01 0.385E-05 -.142E-04 0.336E-05
0.276E+02 0.604E+02 -.429E+01 -.292E+02 -.622E+02 0.343E+01 0.185E+01 0.201E+01 0.115E+01 0.859E-05 0.752E-06 -.137E-04
-.160E+02 0.417E+02 -.327E+02 0.183E+02 -.429E+02 0.338E+02 -.246E+01 0.135E+01 -.117E+01 0.280E-05 -.395E-05 -.253E-04
0.865E+02 -.210E+02 -.259E+02 -.938E+02 0.236E+02 0.245E+02 0.686E+01 -.249E+01 0.129E+01 -.102E-03 0.453E-04 -.285E-04
-.190E+02 -.449E+02 -.777E+02 0.225E+02 0.493E+02 0.824E+02 -.340E+01 -.439E+01 -.460E+01 0.436E-04 0.795E-04 0.588E-04
-.567E+02 -.190E+02 0.316E+02 0.604E+02 0.202E+02 -.318E+02 -.547E+01 0.152E+00 0.872E+00 -.552E-04 0.871E-05 -.232E-05
0.144E+02 -.629E+02 -.442E+02 -.140E+02 0.638E+02 0.454E+02 0.185E+01 -.206E+01 -.377E+01 0.333E-04 -.245E-04 -.490E-04
-.187E+02 -.121E+02 -.832E+02 0.179E+02 0.123E+02 0.881E+02 0.159E+01 0.919E-01 -.488E+01 -.262E-05 -.220E-05 -.613E-07
-.967E+02 0.120E+02 -.737E+01 0.101E+03 -.131E+02 0.692E+01 -.502E+01 0.128E+01 0.621E+00 -.122E-04 -.774E-05 -.129E-04
-.345E+02 -.534E+02 0.883E+02 0.371E+02 0.585E+02 -.918E+02 -.296E+01 -.558E+01 0.424E+01 0.132E-04 -.109E-04 -.665E-05
0.367E+01 -.196E+02 -.830E+02 -.340E+01 0.198E+02 0.863E+02 -.376E+00 -.646E+00 -.472E+01 0.416E-05 -.703E-06 -.732E-05
0.301E+02 0.338E+02 -.122E+02 -.320E+02 -.373E+02 0.118E+02 0.909E+00 0.457E+01 0.138E+01 0.265E-04 -.692E-06 0.536E-05
0.501E+02 -.526E+02 -.418E+01 -.530E+02 0.552E+02 0.270E+01 0.310E+01 -.346E+01 0.196E+01 0.195E-04 -.954E-05 0.137E-04
0.116E+02 -.817E+02 0.142E+02 -.118E+02 0.865E+02 -.163E+02 0.204E+00 -.488E+01 0.211E+01 0.299E-05 -.182E-04 0.692E-05
0.436E+01 -.366E+02 -.726E+02 -.413E+01 0.372E+02 0.779E+02 -.192E+00 -.630E+00 -.531E+01 0.567E-05 -.146E-04 0.377E-04
0.622E+02 -.151E+02 0.627E+00 -.668E+02 0.128E+02 -.173E+01 0.476E+01 0.222E+01 0.109E+01 -.618E-05 -.244E-04 0.422E-05
-.336E+02 -.876E+02 0.896E+02 0.356E+02 0.941E+02 -.951E+02 -.192E+01 -.629E+01 0.532E+01 0.975E-06 -.387E-04 -.958E-05
-.350E+02 -.877E+02 -.763E+02 0.352E+02 0.939E+02 0.830E+02 -.852E-01 -.578E+01 -.636E+01 -.699E-05 -.406E-04 0.208E-05
-.461E+02 0.146E+02 0.527E+02 0.468E+02 -.148E+02 -.554E+02 -.632E+00 0.107E+00 0.292E+01 0.550E-05 -.865E-05 0.998E-05
-.725E+02 0.275E+02 -.187E+02 0.749E+02 -.285E+02 0.203E+02 -.243E+01 0.797E+00 -.172E+01 -.114E-04 -.806E-05 -.875E-05
0.353E+02 0.456E+02 0.556E+00 -.378E+02 -.469E+02 0.395E+00 0.259E+01 0.132E+01 -.977E+00 0.299E-04 -.169E-05 0.813E-06
0.462E+01 0.138E+01 0.531E+02 -.512E+01 0.238E+00 -.554E+02 0.524E+00 -.176E+01 0.241E+01 0.270E-04 -.196E-04 0.245E-04
0.331E+02 -.244E+01 -.302E+02 -.355E+02 0.455E+01 0.305E+02 0.233E+01 -.205E+01 -.375E+00 0.198E-04 -.635E-05 -.140E-04
0.163E+02 0.586E+02 -.252E+02 -.174E+02 -.614E+02 0.256E+02 0.110E+01 0.284E+01 -.382E+00 0.173E-04 0.113E-05 -.294E-04
-.270E+02 -.562E+02 -.576E+02 0.281E+02 0.629E+02 0.595E+02 -.101E+01 -.684E+01 -.183E+01 0.166E-04 0.132E-04 -.166E-04
-.760E+02 0.574E+02 -.464E+02 0.810E+02 -.610E+02 0.479E+02 -.540E+01 0.398E+01 -.161E+01 0.216E-04 -.315E-05 -.275E-04
-.720E+02 0.115E+02 0.650E+02 0.775E+02 -.984E+01 -.700E+02 -.532E+01 -.159E+01 0.480E+01 -.594E-04 0.124E-04 0.727E-04
-.362E+02 0.844E+02 -.321E+02 0.383E+02 -.902E+02 0.365E+02 -.203E+01 0.554E+01 -.431E+01 -.308E-04 0.966E-04 -.321E-04
-----------------------------------------------------------------------------------------------
0.288E+02 -.515E+02 -.377E+02 0.711E-13 0.455E-12 -.306E-12 -.288E+02 0.515E+02 0.377E+02 0.903E-03 -.162E-02 0.457E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.61529 10.52243 5.01906 -0.040009 -0.046810 -0.028192
8.18273 7.90581 4.30628 0.009480 0.037948 0.018276
4.28046 9.09627 3.54585 -0.047644 -0.022217 -0.007003
19.52901 12.86522 7.16982 -0.365644 0.059201 0.082468
16.80674 11.65753 7.72017 -0.603223 0.009601 0.198719
17.69568 15.53010 7.15765 0.108785 -0.084325 -0.029592
8.21902 9.77307 4.38836 -0.055707 -0.008888 0.059964
5.22015 10.69388 3.81265 -0.038189 -0.160996 0.140433
10.92989 10.75544 5.51943 -0.922913 -0.407938 -0.017870
13.36696 9.38855 5.18354 0.449885 1.151958 0.745934
11.37423 8.38487 7.42074 -0.209887 -0.284154 -0.234134
18.28312 11.59732 6.63848 0.399575 -0.215373 -0.940035
19.18086 14.57498 6.47060 0.251922 -0.139252 0.054221
18.94203 8.44790 6.40154 0.236974 0.175047 -0.191717
16.96705 6.43343 5.33337 -0.174994 0.263136 -0.088175
16.81691 7.34963 8.26582 0.159300 -0.123655 0.085409
8.60704 10.39237 2.90436 -0.226734 0.123189 -0.110644
9.36466 10.24062 5.47800 -0.004793 0.115654 0.152366
5.95218 11.23082 2.41330 -0.273152 0.338776 -0.597230
4.15761 11.89649 4.24130 -0.506259 0.039063 0.179731
17.78761 11.75154 5.04650 0.344476 0.505204 -0.146527
18.78113 10.03516 6.80832 0.218190 -0.140431 0.046117
18.99309 14.32578 4.82091 0.084709 -0.109162 0.291587
20.57796 15.46979 6.68345 -0.220033 -0.190825 -0.481117
11.89554 9.40890 6.08107 -0.458079 -0.043981 0.062900
10.51583 9.15942 8.72079 0.549206 -0.195225 -0.317238
13.46960 11.24289 4.83665 1.733389 -1.630545 2.025042
17.55144 7.43036 6.66598 0.044519 0.130295 -0.000920
17.89972 7.73029 9.54987 0.376608 -0.268648 0.127692
17.99273 5.17553 4.75083 -0.171602 0.089711 0.057236
6.27684 9.95004 5.89915 -0.018017 -0.001203 0.005805
6.87095 11.53371 5.38084 -0.005624 0.002595 -0.011817
7.85354 10.84259 2.45564 0.189740 -0.129089 0.112523
8.02428 7.44085 5.29145 -0.004194 0.034166 -0.019955
9.13485 7.52639 3.90439 -0.012442 0.006681 -0.001828
7.38075 7.57328 3.63073 -0.010391 -0.056932 -0.016753
3.48355 9.22191 2.79627 0.001911 -0.019863 -0.002726
3.81151 8.74958 4.48165 0.008323 0.013295 -0.025185
4.94532 8.29109 3.19740 -0.002034 0.024614 -0.006677
5.38372 11.67846 1.74816 0.342693 -0.269711 0.403771
3.30048 11.63224 4.62816 0.333135 0.105328 -0.152793
11.40946 11.14686 4.17060 -0.516775 0.021158 -0.022428
10.97103 11.93467 6.46590 0.078863 -0.205324 -0.103286
14.36661 8.71087 6.15938 -0.209061 0.509684 -0.619858
13.55091 8.68006 3.85957 -0.296474 0.216946 0.201460
10.42114 7.35681 6.84650 0.209379 0.204673 0.283733
12.60046 7.72831 7.99819 -0.188322 0.158856 -0.126785
9.58797 9.50975 8.53802 -0.444530 0.104413 -0.098304
10.99782 9.78964 9.35629 0.116129 -0.000456 0.041003
14.56000 11.22158 4.71736 -1.816207 1.353300 0.680433
13.04640 11.72608 5.79612 2.327583 -1.085223 -2.599925
19.19587 12.85027 8.23300 0.783777 0.263376 -0.037428
20.60225 12.59805 7.03867 -0.490571 0.175583 0.171884
18.19086 12.48833 4.51139 -0.335550 -0.514295 0.683533
16.91152 11.80159 8.85331 -0.102784 -0.461851 -1.500300
16.57804 10.58743 7.38948 -0.957904 1.075550 0.969287
16.10679 12.42609 7.28722 0.128917 -0.833893 0.480094
17.66852 16.54223 6.71428 0.056289 -0.105621 0.010389
17.75088 15.65567 8.25163 0.033506 -0.030517 -0.029803
16.72216 15.06107 6.93130 0.188411 -0.061552 -0.016781
19.21397 15.05925 4.23375 0.042852 0.225118 -0.166789
20.56027 16.10859 7.39916 0.060195 0.424107 0.361564
19.25430 8.35755 4.92864 -0.020217 -0.076418 0.201304
20.11629 8.03441 7.22362 -0.027270 -0.194970 -0.067004
15.70781 5.79468 5.83351 0.100506 0.062005 -0.026705
16.71688 7.30885 4.13601 0.026420 -0.140332 0.185583
15.71884 8.33757 8.42944 -0.091398 0.060099 -0.090072
16.29693 5.95767 8.43849 0.040225 0.057105 -0.013401
18.05384 8.70564 9.80201 0.038549 -0.151153 0.011960
18.71416 7.14281 9.77910 -0.424713 0.384048 -0.144555
18.73420 5.39968 4.10166 0.199070 0.109247 -0.228424
18.28208 4.41744 5.35495 0.019849 -0.219902 0.187554
-----------------------------------------------------------------------------------
total drift: 0.003180 -0.007411 0.028424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.1366807360 eV
energy without entropy= -381.1892410832 energy(sigma->0) = -381.15420085
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.183
2 0.672 1.504 0.017 2.193
3 0.672 1.503 0.017 2.192
4 0.670 1.485 0.013 2.168
5 0.664 1.476 0.015 2.155
6 0.670 1.493 0.017 2.180
7 0.668 0.964 0.336 1.968
8 0.674 0.968 0.325 1.967
9 0.682 0.964 0.271 1.917
10 0.682 0.930 0.201 1.814
11 0.675 0.960 0.224 1.859
12 0.671 0.968 0.343 1.982
13 0.670 0.943 0.308 1.920
14 0.671 0.955 0.272 1.898
15 0.677 0.973 0.233 1.883
16 0.679 0.979 0.236 1.895
17 1.244 2.946 0.010 4.200
18 1.238 2.973 0.005 4.215
19 1.242 2.948 0.010 4.200
20 1.245 2.942 0.010 4.198
21 1.242 2.935 0.009 4.187
22 1.233 2.981 0.004 4.218
23 1.243 2.952 0.010 4.204
24 1.246 2.946 0.011 4.203
25 0.972 2.203 0.006 3.181
26 0.966 2.230 0.014 3.210
27 0.999 2.043 0.012 3.054
28 0.974 2.187 0.006 3.168
29 0.959 2.234 0.013 3.206
30 0.965 2.240 0.014 3.219
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.161 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 0.163
39 0.161 0.002 0.000 0.163
40 0.150 0.005 0.000 0.156
41 0.153 0.006 0.000 0.159
42 0.150 0.001 0.000 0.151
43 0.150 0.001 0.000 0.151
44 0.145 0.001 0.000 0.145
45 0.148 0.001 0.000 0.148
46 0.150 0.001 0.000 0.150
47 0.149 0.001 0.000 0.150
48 0.163 0.004 0.000 0.168
49 0.161 0.004 0.000 0.166
50 0.143 0.003 0.000 0.146
51 0.133 0.002 0.000 0.136
52 0.157 0.002 0.000 0.160
53 0.155 0.002 0.000 0.158
54 0.144 0.005 0.000 0.150
55 0.151 0.002 0.000 0.153
56 0.153 0.002 0.000 0.155
57 0.156 0.002 0.000 0.158
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.158 0.006 0.000 0.165
63 0.150 0.001 0.000 0.151
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.150
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.158 0.004 0.000 0.162
71 0.163 0.004 0.000 0.167
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.03 55.43 2.98 91.44
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 689.123
User time (sec): 612.999
System time (sec): 76.124
Elapsed time (sec): 691.258
Maximum memory used (kb): 1304936.
Average memory used (kb): N/A
Minor page faults: 390992
Major page faults: 0
Voluntary context switches: 12159