iterations/neb0_image05_iter30_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:25:51
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.552 0.581 0.494- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.356- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.71 28 1.76
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73
27 0.467 0.556 0.360- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.76 16 1.76
29 0.603 0.385 0.649- 69 1.02 70 1.03 16 1.71
30 0.608 0.258 0.331- 72 1.01 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.449 0.456 0.260- 10 1.50
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.472 0.577 0.420- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.552 0.572 0.567- 5 1.10
56 0.532 0.543 0.463- 5 1.10
57 0.537 0.630 0.482- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.03
71 0.633 0.269 0.286- 30 1.02
72 0.618 0.220 0.372- 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)
0.213066410 0.527264010 0.322597940
0.264972380 0.397008340 0.273925900
0.134811410 0.455976580 0.223929530
0.647887540 0.638958040 0.489947270
0.552068980 0.581301610 0.494398160
0.597258190 0.775712930 0.489853850
0.266944350 0.490192090 0.280793210
0.166362870 0.535696580 0.241662620
0.358304700 0.539521680 0.356954430
0.446909800 0.474723900 0.355977750
0.372661810 0.422211370 0.481574390
0.608485720 0.575153160 0.443184570
0.644927360 0.725466790 0.445002250
0.638056260 0.422076410 0.438519680
0.573110210 0.320673430 0.368091470
0.567962810 0.366608110 0.563046940
0.279548920 0.523054580 0.182862720
0.306820950 0.510678020 0.351898360
0.190771130 0.561686190 0.147347420
0.130973920 0.596711890 0.268842040
0.604806410 0.583312770 0.333469130
0.627691340 0.500017840 0.466364700
0.640502390 0.714464550 0.334592940
0.692511810 0.766774800 0.460594100
0.392856310 0.476296850 0.398459940
0.343584290 0.460133790 0.566981440
0.467011120 0.555689890 0.359577260
0.592686460 0.369949710 0.456680390
0.603118080 0.385353490 0.649460200
0.608054300 0.257812350 0.330530710
0.201426170 0.498678070 0.381087360
0.220912560 0.578115010 0.346716430
0.254074190 0.543461170 0.152208160
0.259793140 0.373974350 0.339736830
0.296686430 0.377985090 0.247139730
0.238189650 0.380022560 0.229153850
0.108290890 0.462269860 0.173893690
0.119247430 0.438320660 0.286139940
0.157165150 0.416102180 0.200322090
0.172236380 0.584734170 0.104220870
0.102598300 0.584305530 0.294843970
0.374742290 0.559457340 0.267086180
0.357283520 0.598369400 0.418144550
0.471623140 0.423331590 0.409712500
0.449404940 0.456219720 0.259528260
0.341252610 0.373056170 0.441136320
0.412278500 0.388095110 0.520558740
0.311979120 0.476657760 0.555777880
0.359590960 0.490645920 0.610783740
0.491941360 0.568750250 0.316600330
0.471988660 0.577356340 0.420188800
0.643220090 0.640131310 0.562892330
0.681947280 0.620268550 0.477557750
0.617501550 0.625157710 0.310772040
0.552003120 0.572056660 0.566722290
0.531514390 0.542532730 0.462568280
0.536804740 0.630410280 0.481577770
0.596493540 0.826130880 0.460435730
0.599312230 0.781266480 0.562785970
0.565179790 0.751583420 0.474685620
0.648553850 0.751806110 0.296553480
0.692818440 0.801728010 0.505396500
0.649532410 0.417129220 0.341736750
0.677254380 0.401828280 0.493370970
0.531356930 0.288795020 0.401068750
0.564952120 0.363624700 0.288597850
0.530739270 0.415928300 0.569721310
0.550818130 0.297087160 0.574835100
0.609705750 0.434121890 0.665070690
0.630332370 0.356121050 0.663268630
0.632652140 0.269060430 0.286425060
0.617551700 0.220144750 0.371663770
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)
0.21306641 0.52726401 0.32259794
0.26497238 0.39700834 0.27392590
0.13481141 0.45597658 0.22392953
0.64788754 0.63895804 0.48994727
0.55206898 0.58130161 0.49439816
0.59725819 0.77571293 0.48985385
0.26694435 0.49019209 0.28079321
0.16636287 0.53569658 0.24166262
0.35830470 0.53952168 0.35695443
0.44690980 0.47472390 0.35597775
0.37266181 0.42221137 0.48157439
0.60848572 0.57515316 0.44318457
0.64492736 0.72546679 0.44500225
0.63805626 0.42207641 0.43851968
0.57311021 0.32067343 0.36809147
0.56796281 0.36660811 0.56304694
0.27954892 0.52305458 0.18286272
0.30682095 0.51067802 0.35189836
0.19077113 0.56168619 0.14734742
0.13097392 0.59671189 0.26884204
0.60480641 0.58331277 0.33346913
0.62769134 0.50001784 0.46636470
0.64050239 0.71446455 0.33459294
0.69251181 0.76677480 0.46059410
0.39285631 0.47629685 0.39845994
0.34358429 0.46013379 0.56698144
0.46701112 0.55568989 0.35957726
0.59268646 0.36994971 0.45668039
0.60311808 0.38535349 0.64946020
0.60805430 0.25781235 0.33053071
0.20142617 0.49867807 0.38108736
0.22091256 0.57811501 0.34671643
0.25407419 0.54346117 0.15220816
0.25979314 0.37397435 0.33973683
0.29668643 0.37798509 0.24713973
0.23818965 0.38002256 0.22915385
0.10829089 0.46226986 0.17389369
0.11924743 0.43832066 0.28613994
0.15716515 0.41610218 0.20032209
0.17223638 0.58473417 0.10422087
0.10259830 0.58430553 0.29484397
0.37474229 0.55945734 0.26708618
0.35728352 0.59836940 0.41814455
0.47162314 0.42333159 0.40971250
0.44940494 0.45621972 0.25952826
0.34125261 0.37305617 0.44113632
0.41227850 0.38809511 0.52055874
0.31197912 0.47665776 0.55577788
0.35959096 0.49064592 0.61078374
0.49194136 0.56875025 0.31660033
0.47198866 0.57735634 0.42018880
0.64322009 0.64013131 0.56289233
0.68194728 0.62026855 0.47755775
0.61750155 0.62515771 0.31077204
0.55200312 0.57205666 0.56672229
0.53151439 0.54253273 0.46256828
0.53680474 0.63041028 0.48157777
0.59649354 0.82613088 0.46043573
0.59931223 0.78126648 0.56278597
0.56517979 0.75158342 0.47468562
0.64855385 0.75180611 0.29655348
0.69281844 0.80172801 0.50539650
0.64953241 0.41712922 0.34173675
0.67725438 0.40182828 0.49337097
0.53135693 0.28879502 0.40106875
0.56495212 0.36362470 0.28859785
0.53073927 0.41592830 0.56972131
0.55081813 0.29708716 0.57483510
0.60970575 0.43412189 0.66507069
0.63033237 0.35612105 0.66326863
0.63265214 0.26906043 0.28642506
0.61755170 0.22014475 0.37166377
position of ions in cartesian coordinates (Angst):
6.39199230 10.54528020 4.83896910
7.94917140 7.94016680 4.10888850
4.04434230 9.11953160 3.35894295
19.43662620 12.77916080 7.34920905
16.56206940 11.62603220 7.41597240
17.91774570 15.51425860 7.34780775
8.00833050 9.80384180 4.21189815
4.99088610 10.71393160 3.62493930
10.74914100 10.79043360 5.35431645
13.40729400 9.49447800 5.33966625
11.17985430 8.44422740 7.22361585
18.25457160 11.50306320 6.64776855
19.34782080 14.50933580 6.67503375
19.14168780 8.44152820 6.57779520
17.19330630 6.41346860 5.52137205
17.03888430 7.33216220 8.44570410
8.38646760 10.46109160 2.74294080
9.20462850 10.21356040 5.27847540
5.72313390 11.23372380 2.21021130
3.92921760 11.93423780 4.03263060
18.14419230 11.66625540 5.00203695
18.83074020 10.00035680 6.99547050
19.21507170 14.28929100 5.01889410
20.77535430 15.33549600 6.90891150
11.78568930 9.52593700 5.97689910
10.30752870 9.20267580 8.50472160
14.01033360 11.11379780 5.39365890
17.78059380 7.39899420 6.85020585
18.09354240 7.70706980 9.74190300
18.24162900 5.15624700 4.95796065
6.04278510 9.97356140 5.71631040
6.62737680 11.56230020 5.20074645
7.62222570 10.86922340 2.28312240
7.79379420 7.47948700 5.09605245
8.90059290 7.55970180 3.70709595
7.14568950 7.60045120 3.43730775
3.24872670 9.24539720 2.60840535
3.57742290 8.76641320 4.29209910
4.71495450 8.32204360 3.00483135
5.16709140 11.69468340 1.56331305
3.07794900 11.68611060 4.42265955
11.24226870 11.18914680 4.00629270
10.71850560 11.96738800 6.27216825
14.14869420 8.46663180 6.14568750
13.48214820 9.12439440 3.89292390
10.23757830 7.46112340 6.61704480
12.36835500 7.76190220 7.80838110
9.35937360 9.53315520 8.33666820
10.78772880 9.81291840 9.16175610
14.75824080 11.37500500 4.74900495
14.15965980 11.54712680 6.30283200
19.29660270 12.80262620 8.44338495
20.45841840 12.40537100 7.16336625
18.52504650 12.50315420 4.66158060
16.56009360 11.44113320 8.50083435
15.94543170 10.85065460 6.93852420
16.10414220 12.60820560 7.22366655
17.89480620 16.52261760 6.90653595
17.97936690 15.62532960 8.44178955
16.95539370 15.03166840 7.12028430
19.45661550 15.03612220 4.44830220
20.78455320 16.03456020 7.58094750
19.48597230 8.34258440 5.12605125
20.31763140 8.03656560 7.40056455
15.94070790 5.77590040 6.01603125
16.94856360 7.27249400 4.32896775
15.92217810 8.31856600 8.54581965
16.52454390 5.94174320 8.62252650
18.29117250 8.68243780 9.97606035
18.90997110 7.12242100 9.94902945
18.97956420 5.38120860 4.29637590
18.52655100 4.40289500 5.57495655
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449549E+04 (-0.4420887E+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 = 14617.71578061
-Hartree energ DENC = -20135.52114564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02119412
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01490510
eigenvalues EBANDS = -1102.53211263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.54857375 eV
energy without entropy = 1449.53366865 energy(sigma->0) = 1449.54360539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217574E+04 (-0.1142233E+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 = 14617.71578061
-Hartree energ DENC = -20135.52114564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02119412
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06106324
eigenvalues EBANDS = -2320.15243017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.97441435 eV
energy without entropy = 231.91335110 energy(sigma->0) = 231.95405993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5931211E+03 (-0.5899181E+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 = 14617.71578061
-Hartree energ DENC = -20135.52114564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02119412
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02270801
eigenvalues EBANDS = -2913.23516118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.14667189 eV
energy without entropy = -361.16937990 energy(sigma->0) = -361.15424123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7197787E+02 (-0.7173256E+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 = 14617.71578061
-Hartree energ DENC = -20135.52114564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02119412
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918343
eigenvalues EBANDS = -2985.22950815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.12454344 eV
energy without entropy = -433.16372687 energy(sigma->0) = -433.13760458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1648537E+01 (-0.1645733E+01)
number of electron 184.0000104 magnetization
augmentation part 8.2785423 magnetization
Broyden mixing:
rms(total) = 0.42590E+01 rms(broyden)= 0.42566E+01
rms(prec ) = 0.44187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20135.52114564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02119412
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03953488
eigenvalues EBANDS = -2986.87839639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77308022 eV
energy without entropy = -434.81261511 energy(sigma->0) = -434.78625852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579874E+02 (-0.1470600E+02)
number of electron 184.0000084 magnetization
augmentation part 6.3880166 magnetization
Broyden mixing:
rms(total) = 0.20784E+01 rms(broyden)= 0.20777E+01
rms(prec ) = 0.21167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20563.50885671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26921500
PAW double counting = 10126.92102341 -9981.42304982
entropy T*S EENTRO = 0.04567828
eigenvalues EBANDS = -2533.23583872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97434236 eV
energy without entropy = -389.02002063 energy(sigma->0) = -388.98956845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445757E+01 (-0.1335618E+01)
number of electron 184.0000083 magnetization
augmentation part 6.0970223 magnetization
Broyden mixing:
rms(total) = 0.10378E+01 rms(broyden)= 0.10376E+01
rms(prec ) = 0.10629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20706.46578082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45873664
PAW double counting = 15028.76079382 -14883.98717068
entropy T*S EENTRO = 0.02448565
eigenvalues EBANDS = -2394.27713626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52858544 eV
energy without entropy = -385.55307109 energy(sigma->0) = -385.53674733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474880E+01 (-0.1898677E+00)
number of electron 184.0000085 magnetization
augmentation part 6.1919874 magnetization
Broyden mixing:
rms(total) = 0.42846E+00 rms(broyden)= 0.42841E+00
rms(prec ) = 0.44750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2668 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20780.11098373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43575696
PAW double counting = 17253.71837052 -17109.15539530
entropy T*S EENTRO = 0.04909081
eigenvalues EBANDS = -2322.94803120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05370574 eV
energy without entropy = -384.10279655 energy(sigma->0) = -384.07006935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5351942E+00 (-0.7189754E-01)
number of electron 184.0000085 magnetization
augmentation part 6.1652748 magnetization
Broyden mixing:
rms(total) = 0.10186E+00 rms(broyden)= 0.10173E+00
rms(prec ) = 0.12241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
2.3298 1.0474 1.0474 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20862.98713517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55480201
PAW double counting = 18926.37970281 -18782.11945743
entropy T*S EENTRO = 0.02523233
eigenvalues EBANDS = -2243.32914225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51851150 eV
energy without entropy = -383.54374383 energy(sigma->0) = -383.52692228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7078087E-01 (-0.1159561E-01)
number of electron 184.0000085 magnetization
augmentation part 6.1550847 magnetization
Broyden mixing:
rms(total) = 0.90845E-01 rms(broyden)= 0.90785E-01
rms(prec ) = 0.10819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
2.2999 1.1622 0.9637 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20883.26226825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13862111
PAW double counting = 19029.14150346 -18884.85998505
entropy T*S EENTRO = 0.04734850
eigenvalues EBANDS = -2223.61043661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44773063 eV
energy without entropy = -383.49507913 energy(sigma->0) = -383.46351347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1850969E-01 (-0.1535280E-01)
number of electron 184.0000085 magnetization
augmentation part 6.1510383 magnetization
Broyden mixing:
rms(total) = 0.92976E-01 rms(broyden)= 0.92733E-01
rms(prec ) = 0.10845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.1483 1.7170 1.0676 1.0676 0.6024 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20893.27276780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29018782
PAW double counting = 19013.60398816 -18869.27889203
entropy T*S EENTRO = 0.04877781
eigenvalues EBANDS = -2213.77800111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42922094 eV
energy without entropy = -383.47799876 energy(sigma->0) = -383.44548022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2708581E-01 (-0.1173868E-01)
number of electron 184.0000085 magnetization
augmentation part 6.1537004 magnetization
Broyden mixing:
rms(total) = 0.70600E-01 rms(broyden)= 0.70421E-01
rms(prec ) = 0.83948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.0253 1.9507 1.0687 1.0687 0.6628 0.6628 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20908.00736883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51656989
PAW double counting = 18990.35641663 -18845.97724229
entropy T*S EENTRO = 0.05124320
eigenvalues EBANDS = -2199.29923994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40213513 eV
energy without entropy = -383.45337833 energy(sigma->0) = -383.41921620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9100468E-02 (-0.5122905E-02)
number of electron 184.0000085 magnetization
augmentation part 6.1507017 magnetization
Broyden mixing:
rms(total) = 0.41989E-01 rms(broyden)= 0.41760E-01
rms(prec ) = 0.55971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.4026 2.4026 1.1245 1.1245 0.9448 0.5847 0.5847 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20913.56735760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61887268
PAW double counting = 18990.94116683 -18846.55170642
entropy T*S EENTRO = 0.05125992
eigenvalues EBANDS = -2193.84275629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39303466 eV
energy without entropy = -383.44429459 energy(sigma->0) = -383.41012130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1040656E-01 (-0.6204174E-02)
number of electron 184.0000085 magnetization
augmentation part 6.1479560 magnetization
Broyden mixing:
rms(total) = 0.54089E-01 rms(broyden)= 0.53939E-01
rms(prec ) = 0.64000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.6230 2.6230 1.1039 1.1039 0.9736 0.7279 0.7279 0.3275 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20932.74596802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93326438
PAW double counting = 18982.73989119 -18838.30826001
entropy T*S EENTRO = 0.05088726
eigenvalues EBANDS = -2175.00992912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38262811 eV
energy without entropy = -383.43351536 energy(sigma->0) = -383.39959053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3790979E-02 (-0.1513280E-02)
number of electron 184.0000085 magnetization
augmentation part 6.1467583 magnetization
Broyden mixing:
rms(total) = 0.23902E-01 rms(broyden)= 0.23870E-01
rms(prec ) = 0.31703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
3.1307 2.5417 1.1485 1.1485 0.9531 0.9531 0.7709 0.7709 0.3428 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20942.58777053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07270545
PAW double counting = 18971.26445008 -18826.81738517
entropy T*S EENTRO = 0.05060286
eigenvalues EBANDS = -2165.31892603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37883713 eV
energy without entropy = -383.42943999 energy(sigma->0) = -383.39570475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8159012E-02 (-0.9261021E-03)
number of electron 184.0000085 magnetization
augmentation part 6.1454298 magnetization
Broyden mixing:
rms(total) = 0.16338E-01 rms(broyden)= 0.16226E-01
rms(prec ) = 0.21593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
3.4957 2.4811 1.4201 1.4201 0.9862 0.8393 0.8393 0.8018 0.8018 0.3436
0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20954.05735825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19101274
PAW double counting = 18952.38279328 -18807.92462646
entropy T*S EENTRO = 0.05057481
eigenvalues EBANDS = -2153.98687846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38699614 eV
energy without entropy = -383.43757095 energy(sigma->0) = -383.40385441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1057248E-01 (-0.4840372E-03)
number of electron 184.0000085 magnetization
augmentation part 6.1458071 magnetization
Broyden mixing:
rms(total) = 0.10406E-01 rms(broyden)= 0.10369E-01
rms(prec ) = 0.14128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
4.0812 2.4422 2.1110 1.1608 1.1608 0.9121 0.9121 0.8006 0.7666 0.7666
0.3446 0.3446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20961.84819150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24199386
PAW double counting = 18940.74817022 -18796.28599259
entropy T*S EENTRO = 0.05025996
eigenvalues EBANDS = -2146.26129478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39756862 eV
energy without entropy = -383.44782858 energy(sigma->0) = -383.41432194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1018930E-01 (-0.2572127E-03)
number of electron 184.0000085 magnetization
augmentation part 6.1454043 magnetization
Broyden mixing:
rms(total) = 0.96196E-02 rms(broyden)= 0.95864E-02
rms(prec ) = 0.11742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
4.9306 2.5445 2.3597 1.2165 1.2165 1.0877 0.9751 0.9751 0.7416 0.7416
0.6220 0.3451 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20968.20287551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27814779
PAW double counting = 18934.78088890 -18790.31728366
entropy T*S EENTRO = 0.05075274
eigenvalues EBANDS = -2139.95487439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40775792 eV
energy without entropy = -383.45851067 energy(sigma->0) = -383.42467550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7533036E-02 (-0.9462494E-04)
number of electron 184.0000085 magnetization
augmentation part 6.1451939 magnetization
Broyden mixing:
rms(total) = 0.71399E-02 rms(broyden)= 0.71387E-02
rms(prec ) = 0.84568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
5.8319 2.6141 2.4675 1.6346 1.2206 1.2206 0.9132 0.9132 0.7708 0.7708
0.7622 0.7622 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20972.02946432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29239771
PAW double counting = 18934.02889928 -18789.56365571
entropy T*S EENTRO = 0.05061588
eigenvalues EBANDS = -2136.15157001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41529096 eV
energy without entropy = -383.46590684 energy(sigma->0) = -383.43216292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7706520E-02 (-0.7064802E-04)
number of electron 184.0000085 magnetization
augmentation part 6.1452050 magnetization
Broyden mixing:
rms(total) = 0.24959E-02 rms(broyden)= 0.24600E-02
rms(prec ) = 0.33319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
6.4176 2.9835 2.4101 1.5711 1.5711 1.1880 0.8926 0.8926 0.9386 0.9386
0.7522 0.7522 0.7612 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20973.96907317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28876777
PAW double counting = 18938.83576239 -18794.36911402
entropy T*S EENTRO = 0.05055274
eigenvalues EBANDS = -2134.21737941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42299748 eV
energy without entropy = -383.47355022 energy(sigma->0) = -383.43984839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4658748E-02 (-0.2003008E-04)
number of electron 184.0000085 magnetization
augmentation part 6.1451243 magnetization
Broyden mixing:
rms(total) = 0.21247E-02 rms(broyden)= 0.21225E-02
rms(prec ) = 0.26356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
6.8636 3.2099 2.3312 1.8430 1.8430 1.2193 1.0402 1.0402 0.8898 0.8898
0.7355 0.7355 0.7914 0.7365 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20974.73599205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28359701
PAW double counting = 18942.03399066 -18797.56735450
entropy T*S EENTRO = 0.05060636
eigenvalues EBANDS = -2133.44998992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42765623 eV
energy without entropy = -383.47826259 energy(sigma->0) = -383.44452502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3164290E-02 (-0.1367365E-04)
number of electron 184.0000085 magnetization
augmentation part 6.1450632 magnetization
Broyden mixing:
rms(total) = 0.11966E-02 rms(broyden)= 0.11963E-02
rms(prec ) = 0.15646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
7.4885 3.8602 2.4333 2.4333 1.4555 1.4555 1.0937 1.0937 0.9163 0.9163
1.0411 0.7441 0.7441 0.7678 0.7678 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.11353293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27858240
PAW double counting = 18943.99577683 -18799.52896719
entropy T*S EENTRO = 0.05056503
eigenvalues EBANDS = -2133.07073087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43082052 eV
energy without entropy = -383.48138555 energy(sigma->0) = -383.44767553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2172179E-02 (-0.1105523E-04)
number of electron 184.0000085 magnetization
augmentation part 6.1449793 magnetization
Broyden mixing:
rms(total) = 0.11698E-02 rms(broyden)= 0.11680E-02
rms(prec ) = 0.13738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
7.7962 4.2879 2.5019 2.5019 1.6444 1.6444 1.1181 1.0878 1.0878 0.9212
0.9212 0.8421 0.8421 0.7484 0.7484 0.7208 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.34325920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27447477
PAW double counting = 18945.14006248 -18800.67327836
entropy T*S EENTRO = 0.05053981
eigenvalues EBANDS = -2132.83901841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43299270 eV
energy without entropy = -383.48353251 energy(sigma->0) = -383.44983930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7932309E-03 (-0.2833867E-05)
number of electron 184.0000085 magnetization
augmentation part 6.1449588 magnetization
Broyden mixing:
rms(total) = 0.55034E-03 rms(broyden)= 0.54942E-03
rms(prec ) = 0.67932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
8.2956 4.8115 2.6065 2.6065 1.7072 1.7072 1.2411 1.2411 0.9209 0.9209
0.9714 0.9714 0.9424 0.9424 0.7462 0.7462 0.7344 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.42410228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27368790
PAW double counting = 18944.69632778 -18800.22968880
entropy T*S EENTRO = 0.05055140
eigenvalues EBANDS = -2132.75804814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43378593 eV
energy without entropy = -383.48433733 energy(sigma->0) = -383.45063640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4592125E-03 (-0.1978866E-05)
number of electron 184.0000085 magnetization
augmentation part 6.1449667 magnetization
Broyden mixing:
rms(total) = 0.58518E-03 rms(broyden)= 0.58230E-03
rms(prec ) = 0.66961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
8.2640 5.3590 2.7195 2.4562 2.4562 1.5384 1.5384 1.1559 1.1559 0.9817
0.9817 0.9193 0.9193 0.9709 0.7447 0.7447 0.8171 0.7527 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.45679087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27275166
PAW double counting = 18944.11431339 -18799.64774199
entropy T*S EENTRO = 0.05057056
eigenvalues EBANDS = -2132.72483411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43424514 eV
energy without entropy = -383.48481570 energy(sigma->0) = -383.45110199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2072325E-03 (-0.6938311E-06)
number of electron 184.0000085 magnetization
augmentation part 6.1449658 magnetization
Broyden mixing:
rms(total) = 0.41086E-03 rms(broyden)= 0.41075E-03
rms(prec ) = 0.46032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
8.4906 5.6375 3.0713 2.6714 2.2943 1.7007 1.5907 0.3450 0.3450 1.1276
1.1276 0.9226 0.9226 1.0545 1.0545 1.0461 0.7463 0.7463 0.8449 0.8449
0.7321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.47967149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27300808
PAW double counting = 18943.97972886 -18799.51323389
entropy T*S EENTRO = 0.05055612
eigenvalues EBANDS = -2132.70232626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43445237 eV
energy without entropy = -383.48500849 energy(sigma->0) = -383.45130441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8671517E-04 (-0.4100635E-06)
number of electron 184.0000085 magnetization
augmentation part 6.1449676 magnetization
Broyden mixing:
rms(total) = 0.12180E-03 rms(broyden)= 0.11921E-03
rms(prec ) = 0.15188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7843
8.5156 5.8183 3.3625 2.7532 2.3383 1.7573 1.7573 0.3450 0.3450 1.2380
1.1254 1.1254 1.0683 1.0683 0.9222 0.9222 0.7460 0.7460 0.8682 0.8682
0.7404 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.49190031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27279817
PAW double counting = 18943.79112211 -18799.32458488
entropy T*S EENTRO = 0.05055250
eigenvalues EBANDS = -2132.69001289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43453909 eV
energy without entropy = -383.48509159 energy(sigma->0) = -383.45138992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3972802E-04 (-0.1768166E-06)
number of electron 184.0000085 magnetization
augmentation part 6.1449722 magnetization
Broyden mixing:
rms(total) = 0.12296E-03 rms(broyden)= 0.12265E-03
rms(prec ) = 0.14205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
8.6173 6.1784 3.7017 2.5976 2.1623 2.1623 1.2017 1.2017 1.3874 1.3874
0.3450 0.3450 1.1667 1.1667 0.9271 0.9271 0.7460 0.7460 0.9581 0.9581
0.7372 0.8751 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.49932736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27279614
PAW double counting = 18943.81996361 -18799.35341530
entropy T*S EENTRO = 0.05055747
eigenvalues EBANDS = -2132.68263960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43457882 eV
energy without entropy = -383.48513629 energy(sigma->0) = -383.45143131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1949946E-04 (-0.8873370E-07)
number of electron 184.0000085 magnetization
augmentation part 6.1449703 magnetization
Broyden mixing:
rms(total) = 0.12411E-03 rms(broyden)= 0.12407E-03
rms(prec ) = 0.13970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
8.7153 6.3152 3.7894 2.4052 2.4052 2.4172 1.6369 1.6369 1.1650 1.1650
0.3450 0.3450 1.2132 1.2132 0.9247 0.9247 0.7458 0.7458 0.9937 0.9937
0.7365 0.8618 0.8618 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.50402219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27280729
PAW double counting = 18943.84923408 -18799.38267969
entropy T*S EENTRO = 0.05055453
eigenvalues EBANDS = -2132.67797854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43459832 eV
energy without entropy = -383.48515284 energy(sigma->0) = -383.45144983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1453120E-04 (-0.4818709E-07)
number of electron 184.0000085 magnetization
augmentation part 6.1449669 magnetization
Broyden mixing:
rms(total) = 0.78097E-04 rms(broyden)= 0.77996E-04
rms(prec ) = 0.87490E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8470
8.8298 6.7471 4.4672 2.8420 2.3377 2.0440 2.0440 1.5692 1.2129 1.2129
0.3450 0.3450 1.2294 1.2294 0.9248 0.9248 0.7460 0.7460 0.7378 0.9659
0.9659 0.9496 0.9496 0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.51025825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27286781
PAW double counting = 18943.91866901 -18799.45212012
entropy T*S EENTRO = 0.05055947
eigenvalues EBANDS = -2132.67181698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43461285 eV
energy without entropy = -383.48517232 energy(sigma->0) = -383.45146600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1018264E-04 (-0.4290030E-07)
number of electron 184.0000085 magnetization
augmentation part 6.1449639 magnetization
Broyden mixing:
rms(total) = 0.43376E-04 rms(broyden)= 0.42974E-04
rms(prec ) = 0.49428E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8359
8.8327 6.8767 4.5047 2.6135 2.6135 2.0033 1.7352 1.7352 1.6171 1.6171
0.3450 0.3450 1.1517 1.1517 0.9220 0.9220 1.0598 1.0598 1.0594 0.7460
0.7460 0.7371 0.8518 0.8518 0.8175 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.51505813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27288652
PAW double counting = 18943.89746192 -18799.43092688
entropy T*S EENTRO = 0.05055792
eigenvalues EBANDS = -2132.66703059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43462303 eV
energy without entropy = -383.48518095 energy(sigma->0) = -383.45147567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3447223E-05 (-0.1552567E-07)
number of electron 184.0000085 magnetization
augmentation part 6.1449639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.71578061
-Hartree energ DENC = -20975.51465108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27285278
PAW double counting = 18943.89629333 -18799.42974867
entropy T*S EENTRO = 0.05055741
eigenvalues EBANDS = -2132.66741645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43462648 eV
energy without entropy = -383.48518389 energy(sigma->0) = -383.45147895
--------------------------------------------------------------------------------------------------------
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 -57.5742 2 -57.4158 3 -57.9600 4 -57.6558 5 -57.5532
6 -58.0402 7 -93.0553 8 -93.5124 9 -93.0282 10 -92.7707
11 -92.7653 12 -93.1728 13 -93.5911 14 -93.1346 15 -92.8196
16 -92.7689 17 -79.3627 18 -79.6925 19 -80.4227 20 -80.2343
21 -79.5402 22 -79.8201 23 -80.5124 24 -80.3101 25 -71.9621
26 -72.2209 27 -72.2144 28 -71.9312 29 -72.1633 30 -72.3181
31 -41.6912 32 -41.5963 33 -43.4021 34 -41.2114 35 -41.1689
36 -41.2708 37 -41.7557 38 -41.7918 39 -41.7263 40 -44.7531
41 -44.6838 42 -39.7198 43 -39.7171 44 -39.6868 45 -39.7419
46 -39.7129 47 -39.7918 48 -42.9079 49 -42.9375 50 -42.8437
51 -42.9364 52 -41.7942 53 -41.7023 54 -43.5713 55 -41.3968
56 -41.3588 57 -41.5072 58 -41.8346 59 -41.8617 60 -41.8090
61 -44.8322 62 -44.7440 63 -39.9187 64 -39.8366 65 -39.8411
66 -39.8255 67 -39.7173 68 -39.7714 69 -42.8652 70 -42.8424
71 -43.0368 72 -43.0737
E-fermi : -5.1792 XC(G=0): -1.0283 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0765 2.00000
2 -24.9986 2.00000
3 -24.5298 2.00000
4 -24.4419 2.00000
5 -24.1769 2.00000
6 -24.0493 2.00000
7 -23.6659 2.00000
8 -23.5184 2.00000
9 -20.5180 2.00000
10 -20.5106 2.00000
11 -20.3201 2.00000
12 -20.3125 2.00000
13 -19.5362 2.00000
14 -19.5177 2.00000
15 -17.3208 2.00000
16 -17.2194 2.00000
17 -16.8383 2.00000
18 -16.6911 2.00000
19 -16.4255 2.00000
20 -16.2669 2.00000
21 -13.7252 2.00000
22 -13.5834 2.00000
23 -13.3826 2.00000
24 -13.2098 2.00000
25 -12.7920 2.00000
26 -12.7540 2.00000
27 -12.5728 2.00000
28 -12.5026 2.00000
29 -12.2704 2.00000
30 -12.1086 2.00000
31 -11.7159 2.00000
32 -11.5997 2.00000
33 -11.4515 2.00000
34 -11.3393 2.00000
35 -11.2836 2.00000
36 -11.2658 2.00000
37 -10.5677 2.00000
38 -10.5079 2.00000
39 -10.2702 2.00000
40 -10.1665 2.00000
41 -10.0334 2.00000
42 -9.9170 2.00000
43 -9.8721 2.00000
44 -9.7752 2.00000
45 -9.6588 2.00000
46 -9.6506 2.00000
47 -9.5476 2.00000
48 -9.5127 2.00000
49 -9.4294 2.00000
50 -9.3856 2.00000
51 -9.3058 2.00000
52 -9.2211 2.00000
53 -9.1521 2.00000
54 -9.0861 2.00000
55 -9.0705 2.00000
56 -8.9200 2.00000
57 -8.8262 2.00000
58 -8.6966 2.00000
59 -8.6382 2.00000
60 -8.6271 2.00000
61 -8.4813 2.00000
62 -8.4335 2.00000
63 -8.2148 2.00000
64 -8.1716 2.00000
65 -8.1240 2.00000
66 -8.0576 2.00000
67 -7.9153 2.00000
68 -7.9103 2.00000
69 -7.8715 2.00000
70 -7.7802 2.00000
71 -7.5291 2.00000
72 -7.4567 2.00000
73 -7.4429 2.00000
74 -7.3428 2.00000
75 -7.1942 2.00000
76 -7.1146 2.00000
77 -7.0606 2.00000
78 -7.0270 2.00000
79 -6.8845 2.00000
80 -6.8347 2.00000
81 -6.7872 2.00000
82 -6.7128 2.00000
83 -6.7083 2.00000
84 -6.5498 2.00000
85 -6.1038 2.00000
86 -6.0490 2.00000
87 -5.9320 2.00000
88 -5.8738 2.00001
89 -5.3949 2.06294
90 -5.3873 2.05761
91 -5.3403 1.98279
92 -5.3129 1.89665
93 -0.8366 -0.00000
94 -0.7566 -0.00000
95 -0.3805 -0.00000
96 -0.3018 -0.00000
97 -0.1957 -0.00000
98 -0.1101 -0.00000
99 -0.0405 -0.00000
100 -0.0042 -0.00000
101 0.1549 0.00000
102 0.2527 0.00000
103 0.2818 0.00000
104 0.3445 0.00000
105 0.3892 0.00000
106 0.4077 0.00000
107 0.5224 0.00000
108 0.5423 0.00000
109 0.5660 0.00000
110 0.6223 0.00000
111 0.6539 0.00000
112 0.6758 0.00000
113 0.6855 0.00000
114 0.7083 0.00000
115 0.7574 0.00000
116 0.7893 0.00000
117 0.8078 0.00000
118 0.8243 0.00000
119 0.8456 0.00000
120 0.8650 0.00000
121 0.9133 0.00000
122 0.9213 0.00000
123 0.9471 0.00000
124 1.0567 0.00000
125 1.0772 0.00000
126 1.0836 0.00000
127 1.0979 0.00000
128 1.1224 0.00000
129 1.1670 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.100 0.201 -0.037 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4948.11572 4142.22175 5527.36557 662.04790 -459.50082 1322.05014
Hartree 6920.61065 6276.44793 7778.45751 564.56379 -389.37881 1274.94214
E(xc) -723.83479 -724.17010 -723.95428 0.25197 -0.29831 -0.06568
Local -13859.44464-12408.40823-15273.73374 -1219.44928 827.63598 -2599.55702
n-local -65.17769 -62.52326 -64.34167 -0.11413 -0.05315 -1.43742
augment 10.90642 10.19149 10.04820 -0.35593 1.43591 -0.03029
Kinetic 2746.17162 2742.26364 2722.28793 -6.19795 20.15131 4.94738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8899607 -11.2140265 -11.1077368 0.7463529 -0.0078931 0.8492521
in kB -1.7606079 -1.9963177 -1.9773960 0.1328655 -0.0014051 0.1511836
external PRESSURE = -1.9114405 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.311E+02 -.106E+03 -.982E+02 0.298E+02 0.103E+03 -.118E+01 0.136E+01 0.327E+01 -.372E-04 -.149E-04 0.113E-04
0.584E+02 0.183E+03 0.276E+02 -.581E+02 -.180E+03 -.274E+02 -.317E+00 -.302E+01 -.286E+00 -.107E-04 -.327E-04 -.257E-05
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.247E+02 -.167E+01 -.258E+01 -.246E+00 -.130E-04 0.201E-04 0.692E-05
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0.672E+02 -.641E+02 -.101E+03 -.644E+02 0.636E+02 0.999E+02 -.280E+01 0.443E+00 0.110E+01 0.762E-04 -.140E-04 0.216E-05
0.522E+02 -.151E+03 -.632E+02 -.500E+02 0.150E+03 0.619E+02 -.217E+01 0.166E+01 0.123E+01 0.298E-04 -.503E-04 0.322E-04
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0.791E+02 -.564E+02 -.104E+03 -.861E+02 0.536E+02 0.122E+03 0.697E+01 0.279E+01 -.177E+02 -.826E-04 -.421E-05 -.341E-04
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0.235E+03 -.228E+03 -.522E+02 -.219E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.849E+01 -.259E-05 -.554E-04 0.751E-04
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0.941E+01 -.738E+02 -.427E+02 -.828E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.103E-04 -.931E-06 0.760E-05
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0.496E+02 0.582E+02 0.412E+02 -.535E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.154E-05 -.708E-05 0.699E-06
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0.321E+01 0.677E+02 0.277E+02 0.385E-01 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.175E+01 -.718E-05 0.101E-04 0.257E-05
0.647E+02 -.602E+02 0.932E+02 -.693E+02 0.642E+02 -.989E+02 0.460E+01 -.401E+01 0.566E+01 0.891E-05 -.199E-04 0.114E-04
0.113E+03 0.426E+00 -.450E+02 -.121E+03 -.232E+01 0.483E+02 0.737E+01 0.188E+01 -.336E+01 0.104E-04 -.453E-05 0.919E-05
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0.267E+02 0.601E+02 -.177E+01 -.287E+02 -.622E+02 0.532E+00 0.194E+01 0.205E+01 0.126E+01 -.628E-06 -.322E-04 -.176E-04
-.158E+02 0.441E+02 -.322E+02 0.182E+02 -.455E+02 0.334E+02 -.248E+01 0.145E+01 -.123E+01 0.189E-04 -.254E-04 -.962E-05
0.865E+02 -.192E+02 -.262E+02 -.932E+02 0.214E+02 0.251E+02 0.673E+01 -.224E+01 0.115E+01 -.514E-04 0.213E-04 -.106E-05
-.181E+02 -.434E+02 -.789E+02 0.215E+02 0.476E+02 0.836E+02 -.339E+01 -.423E+01 -.472E+01 0.181E-04 0.377E-04 0.358E-04
-.418E+02 -.358E+02 0.682E+02 0.469E+02 0.377E+02 -.727E+02 -.515E+01 -.187E+01 0.457E+01 0.658E-04 0.204E-04 -.504E-04
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-.378E+02 -.624E+02 0.760E+02 0.409E+02 0.692E+02 -.789E+02 -.306E+01 -.680E+01 0.299E+01 0.171E-04 0.311E-05 -.901E-05
0.126E+02 -.568E+01 -.830E+02 -.126E+02 0.477E+01 0.883E+02 0.653E-01 0.933E+00 -.529E+01 0.983E-05 0.480E-06 0.830E-05
0.362E+02 0.259E+02 0.261E+01 -.393E+02 -.297E+02 -.487E+01 0.303E+01 0.386E+01 0.236E+01 0.246E-04 -.114E-04 0.462E-05
0.394E+02 -.668E+02 -.104E+02 -.417E+02 0.716E+02 0.953E+01 0.223E+01 -.475E+01 0.916E+00 0.124E-04 0.528E-05 0.638E-05
0.108E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 0.488E-05 -.217E-04 0.106E-04
0.378E+01 -.359E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.229E+00 -.561E+00 -.533E+01 0.385E-05 -.939E-05 0.148E-04
0.616E+02 -.156E+02 -.365E+00 -.664E+02 0.133E+02 -.742E+00 0.475E+01 0.232E+01 0.110E+01 0.131E-04 -.677E-05 0.825E-05
-.361E+02 -.890E+02 0.871E+02 0.381E+02 0.952E+02 -.921E+02 -.206E+01 -.626E+01 0.505E+01 0.486E-05 -.182E-04 -.104E-04
-.376E+02 -.903E+02 -.712E+02 0.379E+02 0.963E+02 0.769E+02 -.326E+00 -.602E+01 -.569E+01 -.649E-05 -.353E-04 -.759E-05
-.474E+02 0.152E+02 0.516E+02 0.481E+02 -.153E+02 -.545E+02 -.720E+00 0.152E+00 0.298E+01 -.999E-06 -.255E-04 0.125E-04
-.721E+02 0.258E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.834E+00 -.171E+01 -.721E-05 -.165E-04 -.246E-04
0.365E+02 0.451E+02 0.233E+00 -.391E+02 -.464E+02 0.758E+00 0.263E+01 0.134E+01 -.991E+00 0.456E-04 -.603E-05 -.791E-05
0.594E+01 0.208E+01 0.531E+02 -.648E+01 -.289E+00 -.556E+02 0.539E+00 -.179E+01 0.249E+01 0.356E-04 -.345E-04 0.273E-04
0.352E+02 -.183E+01 -.292E+02 -.375E+02 0.383E+01 0.294E+02 0.232E+01 -.201E+01 -.210E+00 0.191E-04 -.112E-04 -.260E-04
0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.609E+02 0.258E+02 0.109E+01 0.285E+01 -.394E+00 0.175E-04 -.370E-05 -.441E-04
-.291E+02 -.572E+02 -.560E+02 0.304E+02 0.637E+02 0.577E+02 -.130E+01 -.673E+01 -.170E+01 0.124E-04 0.252E-04 -.186E-04
-.760E+02 0.570E+02 -.454E+02 0.812E+02 -.609E+02 0.468E+02 -.552E+01 0.402E+01 -.150E+01 0.313E-04 -.198E-04 -.305E-04
-.709E+02 0.117E+02 0.649E+02 0.761E+02 -.101E+02 -.698E+02 -.517E+01 -.157E+01 0.478E+01 -.816E-04 -.706E-05 0.925E-04
-.356E+02 0.837E+02 -.330E+02 0.376E+02 -.892E+02 0.375E+02 -.196E+01 0.544E+01 -.436E+01 -.339E-04 0.110E-03 -.606E-04
-----------------------------------------------------------------------------------------------
0.370E+02 -.572E+02 -.319E+02 -.995E-13 -.298E-12 -.433E-12 -.370E+02 0.572E+02 0.319E+02 0.808E-03 -.143E-02 -.755E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39199 10.54528 4.83897 -0.011028 0.002517 -0.007098
7.94917 7.94017 4.10889 -0.005650 -0.002867 -0.000665
4.04434 9.11953 3.35894 -0.001918 0.003053 -0.002249
19.43663 12.77916 7.34921 0.024522 -0.024609 -0.003277
16.56207 11.62603 7.41597 0.043558 -0.070719 0.039316
17.91775 15.51426 7.34781 0.011190 -0.000328 -0.004156
8.00833 9.80384 4.21190 0.013870 0.007173 0.028011
4.99089 10.71393 3.62494 -0.011328 0.001917 -0.006937
10.74914 10.79043 5.35432 0.014103 0.007081 -0.001846
13.40729 9.49448 5.33967 -0.017416 -0.052460 -0.010136
11.17985 8.44423 7.22362 0.018006 0.013533 -0.027184
18.25457 11.50306 6.64777 -0.012376 -0.000875 -0.020206
19.34782 14.50934 6.67503 0.001639 -0.025741 -0.002667
19.14169 8.44153 6.57780 0.008198 -0.002538 0.016925
17.19331 6.41347 5.52137 0.028596 -0.000193 0.003683
17.03888 7.33216 8.44570 -0.100697 -0.052024 -0.088381
8.38647 10.46109 2.74294 -0.019778 0.001514 -0.019140
9.20463 10.21356 5.27848 -0.035111 -0.001768 -0.012961
5.72313 11.23372 2.21021 0.012014 -0.015106 0.028428
3.92922 11.93424 4.03263 0.016709 -0.002824 -0.003830
18.14419 11.66626 5.00204 -0.015881 -0.004951 0.054389
18.83074 10.00036 6.99547 0.035714 0.011242 0.010264
19.21507 14.28929 5.01889 0.008108 0.016961 -0.002423
20.77535 15.33550 6.90891 0.025327 0.072081 0.018290
11.78569 9.52594 5.97690 -0.014741 0.000399 -0.017455
10.30753 9.20268 8.50472 -0.024473 -0.015896 -0.035544
14.01033 11.11380 5.39366 0.010034 -0.058121 -0.086260
17.78059 7.39899 6.85021 0.004287 -0.005766 -0.057404
18.09354 7.70707 9.74190 0.444231 0.076307 0.289925
18.24163 5.15625 4.95796 -0.113358 0.137989 -0.028762
6.04279 9.97356 5.71631 0.004201 0.003739 -0.004715
6.62738 11.56230 5.20075 0.003248 -0.004743 -0.005265
7.62223 10.86922 2.28312 0.019918 -0.013153 0.008208
7.79379 7.47949 5.09605 -0.002682 -0.000366 -0.003056
8.90059 7.55970 3.70710 -0.000444 -0.006683 0.000186
7.14569 7.60045 3.43731 0.003306 -0.003234 0.004396
3.24873 9.24540 2.60841 0.002733 -0.002139 0.000261
3.57742 8.76641 4.29210 0.001406 0.001417 -0.003459
4.71495 8.32204 3.00483 -0.003797 -0.001741 -0.000475
5.16709 11.69468 1.56331 -0.021043 0.016223 -0.020050
3.07795 11.68611 4.42266 -0.013458 -0.012529 0.008840
11.24227 11.18915 4.00629 -0.021051 -0.003303 0.007613
10.71851 11.96739 6.27217 0.000282 -0.016505 -0.006791
14.14869 8.46663 6.14569 -0.006016 0.061610 -0.048823
13.48215 9.12439 3.89292 -0.036981 -0.036116 0.023881
10.23758 7.46112 6.61704 -0.009248 -0.010005 0.014732
12.36835 7.76190 7.80838 -0.010274 0.000777 0.001727
9.35937 9.53316 8.33667 0.017851 -0.005582 0.007458
10.78773 9.81292 9.16176 0.005742 0.013431 0.012018
14.75824 11.37501 4.74900 -0.064672 0.014713 0.056885
14.15966 11.54713 6.30283 -0.032144 0.057828 -0.068349
19.29660 12.80263 8.44338 0.056912 0.020551 0.012550
20.45842 12.40537 7.16337 0.039258 0.039544 0.022088
18.52505 12.50315 4.66158 -0.015316 0.005386 0.010925
16.56009 11.44113 8.50083 0.053836 0.027716 -0.024380
15.94543 10.85065 6.93852 -0.039604 0.023367 0.098073
16.10414 12.60821 7.22367 -0.021139 -0.007960 0.016998
17.89481 16.52262 6.90654 -0.000459 0.003817 -0.001439
17.97937 15.62533 8.44179 0.004242 0.001475 0.001124
16.95539 15.03167 7.12028 0.002760 -0.002764 -0.002847
19.45662 15.03612 4.44830 -0.001851 -0.004032 -0.005237
20.78455 16.03456 7.58095 0.009014 -0.011776 -0.023609
19.48597 8.34258 5.12605 0.002398 -0.006198 -0.000526
20.31763 8.03657 7.40056 0.003051 -0.013734 -0.004928
15.94071 5.77590 6.01603 -0.009030 -0.006782 -0.001135
16.94856 7.27249 4.32897 0.000018 -0.001903 -0.003332
15.92218 8.31857 8.54582 0.001944 -0.008024 -0.010977
16.52454 5.94174 8.62253 0.007589 0.012485 -0.011051
18.29117 8.68244 9.97606 -0.060240 -0.225500 -0.065063
18.90997 7.12242 9.94903 -0.280234 0.187335 -0.080441
18.97956 5.38121 4.29638 0.036294 0.000729 -0.032844
18.52655 4.40290 5.57496 0.037325 -0.102354 0.070181
-----------------------------------------------------------------------------------
total drift: -0.010634 -0.005819 0.027923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4346264769 eV
energy without entropy= -383.4851838874 energy(sigma->0) = -383.45147895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.496 0.013 2.181
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.678 0.961 0.266 1.904
10 0.679 0.984 0.237 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.964 0.337 1.968
13 0.672 0.960 0.319 1.951
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.894
16 0.680 0.982 0.239 1.901
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.979 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.967 2.229 0.014 3.211
28 0.975 2.195 0.006 3.175
29 0.961 2.237 0.014 3.211
30 0.964 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 745.074
User time (sec): 658.337
System time (sec): 86.737
Elapsed time (sec): 747.184
Maximum memory used (kb): 1305120.
Average memory used (kb): N/A
Minor page faults: 366116
Major page faults: 0
Voluntary context switches: 13311