iterations/neb0_image05_iter8_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 2024.09.28 23:55:05
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 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 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 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.551 0.581 0.493- 55 1.09 56 1.09 57 1.10 12 1.86
6 0.597 0.776 0.490- 58 1.10 60 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 0.241- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 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 1.49 22 1.65 28 1.73
15 0.573 0.320 0.368- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.279 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 1.67
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.65 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 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.72
28 0.593 0.370 0.457- 14 1.73 16 1.75 15 1.76
29 0.603 0.385 0.650- 70 1.02 69 1.02 16 1.73
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.72
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 0.339- 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 0.102 0.585 0.294- 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 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 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 0.570 0.318- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.09
56 0.530 0.544 0.461- 5 1.09
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 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 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.494- 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 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212880230 0.527300860 0.322474390
0.264852190 0.397136870 0.273616410
0.134660210 0.456044210 0.223748970
0.647345430 0.638542610 0.490103850
0.551453620 0.581061640 0.492691270
0.597380080 0.775667800 0.490074470
0.266812540 0.490308350 0.280712710
0.166212970 0.535755630 0.241452860
0.358299700 0.539485950 0.356765530
0.447010510 0.474812310 0.356876300
0.372607410 0.422457370 0.481294410
0.608008320 0.574811000 0.442678730
0.644976820 0.725233510 0.445384830
0.638048170 0.422049800 0.438601870
0.573327940 0.320446010 0.368286790
0.567898920 0.366563280 0.562563770
0.279412520 0.523354200 0.182882460
0.306804480 0.510593560 0.351602170
0.190668380 0.561625720 0.147228650
0.130864780 0.596816510 0.268422280
0.605341980 0.583012270 0.332712140
0.627510740 0.500003120 0.466575380
0.640603470 0.714410470 0.334826800
0.692556430 0.766558680 0.461001020
0.393017940 0.476585770 0.398376910
0.343514430 0.460177990 0.566558120
0.468338610 0.554713010 0.362037740
0.592852830 0.370015230 0.457173780
0.603431180 0.385369060 0.650269200
0.608192540 0.258007620 0.330917910
0.201294980 0.498663130 0.380915700
0.220751980 0.578109090 0.346627370
0.253917860 0.543498520 0.152100070
0.259712070 0.374119060 0.339436440
0.296578830 0.378059250 0.246898160
0.238088120 0.380008630 0.228960220
0.108148500 0.462257440 0.173683750
0.119123670 0.438305070 0.285942350
0.157072000 0.416244360 0.200118320
0.172192450 0.584705380 0.103988240
0.102477720 0.584530870 0.294497590
0.374660130 0.559466120 0.266929730
0.357156290 0.598294470 0.417723760
0.471506040 0.422815540 0.410009520
0.449605570 0.457591450 0.260679970
0.341183040 0.373231250 0.440862340
0.412130320 0.388123300 0.520393370
0.311924740 0.476673870 0.555611700
0.359509720 0.490575220 0.610511190
0.492177410 0.569617790 0.317903450
0.474317120 0.576962840 0.421840860
0.643178370 0.640070640 0.563220210
0.681387950 0.619816530 0.477736300
0.617836120 0.625349100 0.310819130
0.551075690 0.571049950 0.564299350
0.530080980 0.543688030 0.460797740
0.536485550 0.630723430 0.480724080
0.596600450 0.826074780 0.460653360
0.599415170 0.781170040 0.563028500
0.565293940 0.751509680 0.474874600
0.648671840 0.751820140 0.296897280
0.692912660 0.801577480 0.505598280
0.649671370 0.417060470 0.341923090
0.677323260 0.401750120 0.493521310
0.531476350 0.288721850 0.401140930
0.565061180 0.363558770 0.288713850
0.530944120 0.415966960 0.569676380
0.550939370 0.297123460 0.575070780
0.609902470 0.433980100 0.665229170
0.630387090 0.356222030 0.663432920
0.632847220 0.269059730 0.286745810
0.617772750 0.220236590 0.372159230
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)
0.21288023 0.52730086 0.32247439
0.26485219 0.39713687 0.27361641
0.13466021 0.45604421 0.22374897
0.64734543 0.63854261 0.49010385
0.55145362 0.58106164 0.49269127
0.59738008 0.77566780 0.49007447
0.26681254 0.49030835 0.28071271
0.16621297 0.53575563 0.24145286
0.35829970 0.53948595 0.35676553
0.44701051 0.47481231 0.35687630
0.37260741 0.42245737 0.48129441
0.60800832 0.57481100 0.44267873
0.64497682 0.72523351 0.44538483
0.63804817 0.42204980 0.43860187
0.57332794 0.32044601 0.36828679
0.56789892 0.36656328 0.56256377
0.27941252 0.52335420 0.18288246
0.30680448 0.51059356 0.35160217
0.19066838 0.56162572 0.14722865
0.13086478 0.59681651 0.26842228
0.60534198 0.58301227 0.33271214
0.62751074 0.50000312 0.46657538
0.64060347 0.71441047 0.33482680
0.69255643 0.76655868 0.46100102
0.39301794 0.47658577 0.39837691
0.34351443 0.46017799 0.56655812
0.46833861 0.55471301 0.36203774
0.59285283 0.37001523 0.45717378
0.60343118 0.38536906 0.65026920
0.60819254 0.25800762 0.33091791
0.20129498 0.49866313 0.38091570
0.22075198 0.57810909 0.34662737
0.25391786 0.54349852 0.15210007
0.25971207 0.37411906 0.33943644
0.29657883 0.37805925 0.24689816
0.23808812 0.38000863 0.22896022
0.10814850 0.46225744 0.17368375
0.11912367 0.43830507 0.28594235
0.15707200 0.41624436 0.20011832
0.17219245 0.58470538 0.10398824
0.10247772 0.58453087 0.29449759
0.37466013 0.55946612 0.26692973
0.35715629 0.59829447 0.41772376
0.47150604 0.42281554 0.41000952
0.44960557 0.45759145 0.26067997
0.34118304 0.37323125 0.44086234
0.41213032 0.38812330 0.52039337
0.31192474 0.47667387 0.55561170
0.35950972 0.49057522 0.61051119
0.49217741 0.56961779 0.31790345
0.47431712 0.57696284 0.42184086
0.64317837 0.64007064 0.56322021
0.68138795 0.61981653 0.47773630
0.61783612 0.62534910 0.31081913
0.55107569 0.57104995 0.56429935
0.53008098 0.54368803 0.46079774
0.53648555 0.63072343 0.48072408
0.59660045 0.82607478 0.46065336
0.59941517 0.78117004 0.56302850
0.56529394 0.75150968 0.47487460
0.64867184 0.75182014 0.29689728
0.69291266 0.80157748 0.50559828
0.64967137 0.41706047 0.34192309
0.67732326 0.40175012 0.49352131
0.53147635 0.28872185 0.40114093
0.56506118 0.36355877 0.28871385
0.53094412 0.41596696 0.56967638
0.55093937 0.29712346 0.57507078
0.60990247 0.43398010 0.66522917
0.63038709 0.35622203 0.66343292
0.63284722 0.26905973 0.28674581
0.61777275 0.22023659 0.37215923
position of ions in cartesian coordinates (Angst):
6.38640690 10.54601720 4.83711585
7.94556570 7.94273740 4.10424615
4.03980630 9.12088420 3.35623455
19.42036290 12.77085220 7.35155775
16.54360860 11.62123280 7.39036905
17.92140240 15.51335600 7.35111705
8.00437620 9.80616700 4.21069065
4.98638910 10.71511260 3.62179290
10.74899100 10.78971900 5.35148295
13.41031530 9.49624620 5.35314450
11.17822230 8.44914740 7.21941615
18.24024960 11.49622000 6.64018095
19.34930460 14.50467020 6.68077245
19.14144510 8.44099600 6.57902805
17.19983820 6.40892020 5.52430185
17.03696760 7.33126560 8.43845655
8.38237560 10.46708400 2.74323690
9.20413440 10.21187120 5.27403255
5.72005140 11.23251440 2.20842975
3.92594340 11.93633020 4.02633420
18.16025940 11.66024540 4.99068210
18.82532220 10.00006240 6.99863070
19.21810410 14.28820940 5.02240200
20.77669290 15.33117360 6.91501530
11.79053820 9.53171540 5.97565365
10.30543290 9.20355980 8.49837180
14.05015830 11.09426020 5.43056610
17.78558490 7.40030460 6.85760670
18.10293540 7.70738120 9.75403800
18.24577620 5.16015240 4.96376865
6.03884940 9.97326260 5.71373550
6.62255940 11.56218180 5.19941055
7.61753580 10.86997040 2.28150105
7.79136210 7.48238120 5.09154660
8.89736490 7.56118500 3.70347240
7.14264360 7.60017260 3.43440330
3.24445500 9.24514880 2.60525625
3.57371010 8.76610140 4.28913525
4.71216000 8.32488720 3.00177480
5.16577350 11.69410760 1.55982360
3.07433160 11.69061740 4.41746385
11.23980390 11.18932240 4.00394595
10.71468870 11.96588940 6.26585640
14.14518120 8.45631080 6.15014280
13.48816710 9.15182900 3.91019955
10.23549120 7.46462500 6.61293510
12.36390960 7.76246600 7.80590055
9.35774220 9.53347740 8.33417550
10.78529160 9.81150440 9.15766785
14.76532230 11.39235580 4.76855175
14.22951360 11.53925680 6.32761290
19.29535110 12.80141280 8.44830315
20.44163850 12.39633060 7.16604450
18.53508360 12.50698200 4.66228695
16.53227070 11.42099900 8.46449025
15.90242940 10.87376060 6.91196610
16.09456650 12.61446860 7.21086120
17.89801350 16.52149560 6.90980040
17.98245510 15.62340080 8.44542750
16.95881820 15.03019360 7.12311900
19.46015520 15.03640280 4.45345920
20.78737980 16.03154960 7.58397420
19.49014110 8.34120940 5.12884635
20.31969780 8.03500240 7.40281965
15.94429050 5.77443700 6.01711395
16.95183540 7.27117540 4.33070775
15.92832360 8.31933920 8.54514570
16.52818110 5.94246920 8.62606170
18.29707410 8.67960200 9.97843755
18.91161270 7.12444060 9.95149380
18.98541660 5.38119460 4.30118715
18.53318250 4.40473180 5.58238845
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2384
Maximum index for augmentation-charges 1418 (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) : 0.1450798E+04 (-0.4421369E+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 = 14629.57094295
-Hartree energ DENC = -20145.99573123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12200530
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01225270
eigenvalues EBANDS = -1102.76156207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.79785984 eV
energy without entropy = 1450.78560714 energy(sigma->0) = 1450.79377561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218072E+04 (-0.1143154E+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 = 14629.57094295
-Hartree energ DENC = -20145.99573123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12200530
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06038597
eigenvalues EBANDS = -2320.88205290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72550227 eV
energy without entropy = 232.66511631 energy(sigma->0) = 232.70537362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5937593E+03 (-0.5905378E+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 = 14629.57094295
-Hartree energ DENC = -20145.99573123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12200530
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02453202
eigenvalues EBANDS = -2914.60554585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.03384463 eV
energy without entropy = -361.05837664 energy(sigma->0) = -361.04202197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7214596E+02 (-0.7190409E+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 = 14629.57094295
-Hartree energ DENC = -20145.99573123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12200530
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03974283
eigenvalues EBANDS = -2986.76671794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.17980590 eV
energy without entropy = -433.21954873 energy(sigma->0) = -433.19305351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647430E+01 (-0.1644606E+01)
number of electron 184.0000108 magnetization
augmentation part 8.2839794 magnetization
Broyden mixing:
rms(total) = 0.42633E+01 rms(broyden)= 0.42609E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20145.99573123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12200530
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04002089
eigenvalues EBANDS = -2988.41442597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82723587 eV
energy without entropy = -434.86725676 energy(sigma->0) = -434.84057617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588283E+02 (-0.1471309E+02)
number of electron 184.0000091 magnetization
augmentation part 6.3929978 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20574.30836562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38750805
PAW double counting = 10132.89585553 -9987.40452893
entropy T*S EENTRO = 0.05409760
eigenvalues EBANDS = -2534.38162357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94440840 eV
energy without entropy = -388.99850600 energy(sigma->0) = -388.96244093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3458910E+01 (-0.1332584E+01)
number of electron 184.0000091 magnetization
augmentation part 6.1018323 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20717.66630706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59010777
PAW double counting = 15045.97391371 -14901.21149149
entropy T*S EENTRO = 0.03889429
eigenvalues EBANDS = -2395.02326401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48549824 eV
energy without entropy = -385.52439253 energy(sigma->0) = -385.49846301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1436341E+01 (-0.1975642E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1947949 magnetization
Broyden mixing:
rms(total) = 0.44007E+00 rms(broyden)= 0.43998E+00
rms(prec ) = 0.46052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.2182 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20790.94373204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56899936
PAW double counting = 17270.55494270 -17126.00607201
entropy T*S EENTRO = 0.04437554
eigenvalues EBANDS = -2324.08031888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04915678 eV
energy without entropy = -384.09353231 energy(sigma->0) = -384.06394862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5437209E+00 (-0.2000161E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1753427 magnetization
Broyden mixing:
rms(total) = 0.13894E+00 rms(broyden)= 0.13875E+00
rms(prec ) = 0.15692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.3141 1.0484 1.0484 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20871.16365458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53532773
PAW double counting = 18885.30282179 -18741.04543554
entropy T*S EENTRO = 0.03804805
eigenvalues EBANDS = -2246.98519190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50543591 eV
energy without entropy = -383.54348396 energy(sigma->0) = -383.51811859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7760583E-01 (-0.1741049E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1582745 magnetization
Broyden mixing:
rms(total) = 0.10705E+00 rms(broyden)= 0.10689E+00
rms(prec ) = 0.12359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.3027 1.1400 0.9512 0.7480 0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20891.68908709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20774388
PAW double counting = 19050.39691322 -18906.13343151
entropy T*S EENTRO = 0.04056488
eigenvalues EBANDS = -2227.06318200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42783008 eV
energy without entropy = -383.46839495 energy(sigma->0) = -383.44135170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2053682E-01 (-0.2015251E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1573952 magnetization
Broyden mixing:
rms(total) = 0.78776E-01 rms(broyden)= 0.78604E-01
rms(prec ) = 0.94659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.2066 1.4831 1.0620 1.0620 0.8195 0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20899.88894869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34801045
PAW double counting = 19047.96015507 -18903.66477116
entropy T*S EENTRO = 0.04055249
eigenvalues EBANDS = -2219.01493997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40729326 eV
energy without entropy = -383.44784575 energy(sigma->0) = -383.42081075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3391148E-01 (-0.3806429E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1595276 magnetization
Broyden mixing:
rms(total) = 0.53532E-01 rms(broyden)= 0.53493E-01
rms(prec ) = 0.68208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.1662 1.7204 1.1591 1.1591 0.9329 0.5489 0.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20915.86854608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58845794
PAW double counting = 19018.91515363 -18874.55667774
entropy T*S EENTRO = 0.05149644
eigenvalues EBANDS = -2203.31591450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37338178 eV
energy without entropy = -383.42487821 energy(sigma->0) = -383.39054726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1216547E-01 (-0.8415291E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1548155 magnetization
Broyden mixing:
rms(total) = 0.69583E-01 rms(broyden)= 0.69427E-01
rms(prec ) = 0.81675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
2.2299 2.2299 1.0890 1.0890 0.8595 0.8595 0.4416 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20929.46178351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84864796
PAW double counting = 19024.71733716 -18880.33519337
entropy T*S EENTRO = 0.04990610
eigenvalues EBANDS = -2189.99277919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36121631 eV
energy without entropy = -383.41112241 energy(sigma->0) = -383.37785168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7584787E-02 (-0.7659344E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1534379 magnetization
Broyden mixing:
rms(total) = 0.56482E-01 rms(broyden)= 0.56314E-01
rms(prec ) = 0.65067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
2.3014 2.3014 1.0579 1.0579 1.0180 1.0180 0.5035 0.5035 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20940.02873539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01564984
PAW double counting = 19015.65521572 -18871.25141847
entropy T*S EENTRO = 0.04994296
eigenvalues EBANDS = -2179.60693474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35363152 eV
energy without entropy = -383.40357448 energy(sigma->0) = -383.37027918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8593175E-03 (-0.1351303E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1516100 magnetization
Broyden mixing:
rms(total) = 0.43061E-01 rms(broyden)= 0.42952E-01
rms(prec ) = 0.52194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.4250 2.4250 1.0912 1.0912 0.9504 0.9504 0.7602 0.4512 0.4512 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20946.08339588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09989601
PAW double counting = 19011.21852339 -18866.80686467
entropy T*S EENTRO = 0.05236166
eigenvalues EBANDS = -2173.64594127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35277221 eV
energy without entropy = -383.40513386 energy(sigma->0) = -383.37022609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4110689E-03 (-0.1553888E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1517604 magnetization
Broyden mixing:
rms(total) = 0.25382E-01 rms(broyden)= 0.25214E-01
rms(prec ) = 0.32579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
3.0741 2.5689 1.1254 1.1254 0.9715 0.9715 0.9031 0.9031 0.4740 0.3651
0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20954.00386894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18321629
PAW double counting = 18993.19429980 -18848.76676689
entropy T*S EENTRO = 0.04881451
eigenvalues EBANDS = -2165.82152659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35318328 eV
energy without entropy = -383.40199778 energy(sigma->0) = -383.36945478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5380145E-02 (-0.6772644E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1501256 magnetization
Broyden mixing:
rms(total) = 0.24477E-01 rms(broyden)= 0.24451E-01
rms(prec ) = 0.29093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
3.4697 2.5329 1.2934 1.2934 1.0503 1.0503 0.9150 0.7215 0.7215 0.4547
0.4547 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20966.06979775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33079587
PAW double counting = 18978.74035658 -18834.29674090
entropy T*S EENTRO = 0.04861430
eigenvalues EBANDS = -2153.92444008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35856342 eV
energy without entropy = -383.40717772 energy(sigma->0) = -383.37476819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8155231E-02 (-0.3629687E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1503425 magnetization
Broyden mixing:
rms(total) = 0.13312E-01 rms(broyden)= 0.13205E-01
rms(prec ) = 0.16529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
3.9553 2.4608 1.2119 1.2119 1.3121 1.1651 1.1651 0.8005 0.8005 0.5264
0.5264 0.4120 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20972.78983700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37724898
PAW double counting = 18966.25530225 -18821.80723139
entropy T*S EENTRO = 0.04977420
eigenvalues EBANDS = -2147.26462424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36671865 eV
energy without entropy = -383.41649285 energy(sigma->0) = -383.38331005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8550946E-02 (-0.1809190E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1498808 magnetization
Broyden mixing:
rms(total) = 0.11370E-01 rms(broyden)= 0.11354E-01
rms(prec ) = 0.13534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
5.0236 2.4402 2.2032 1.2353 1.2353 1.2648 1.0253 1.0253 0.6957 0.6957
0.6838 0.4486 0.4486 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20978.32633162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41493596
PAW double counting = 18962.87358987 -18818.42433010
entropy T*S EENTRO = 0.04937843
eigenvalues EBANDS = -2141.77516067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37526960 eV
energy without entropy = -383.42464802 energy(sigma->0) = -383.39172907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1005423E-01 (-0.1443806E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1494251 magnetization
Broyden mixing:
rms(total) = 0.56458E-02 rms(broyden)= 0.56077E-02
rms(prec ) = 0.67639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
5.7987 2.6933 2.4848 1.3111 1.3111 1.0519 1.0519 0.9387 0.9387 0.7515
0.7515 0.7271 0.4480 0.4480 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20983.32768702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43073805
PAW double counting = 18960.74029584 -18816.29022023
entropy T*S EENTRO = 0.04984500
eigenvalues EBANDS = -2136.80094403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38532383 eV
energy without entropy = -383.43516883 energy(sigma->0) = -383.40193883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5755109E-02 (-0.5827397E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1495189 magnetization
Broyden mixing:
rms(total) = 0.57859E-02 rms(broyden)= 0.57815E-02
rms(prec ) = 0.64703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
6.0777 2.9300 2.5294 1.4123 1.4123 1.0614 1.0614 1.0456 1.0456 0.9865
0.6593 0.6593 0.5909 0.4512 0.4512 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20985.00703910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43052058
PAW double counting = 18962.42607185 -18817.97593904
entropy T*S EENTRO = 0.04978925
eigenvalues EBANDS = -2135.12713103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39107894 eV
energy without entropy = -383.44086818 energy(sigma->0) = -383.40767535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4344854E-02 (-0.2804517E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1494373 magnetization
Broyden mixing:
rms(total) = 0.38819E-02 rms(broyden)= 0.38689E-02
rms(prec ) = 0.43931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
6.7788 3.1288 2.3990 1.5179 1.2875 1.2875 1.1362 1.1362 1.0575 1.0575
0.7154 0.7154 0.7453 0.7453 0.4485 0.4485 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20985.62758053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42627726
PAW double counting = 18967.64522716 -18823.19525976
entropy T*S EENTRO = 0.04959300
eigenvalues EBANDS = -2134.50632948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39542379 eV
energy without entropy = -383.44501679 energy(sigma->0) = -383.41195479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2713080E-02 (-0.1396490E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1495367 magnetization
Broyden mixing:
rms(total) = 0.18057E-02 rms(broyden)= 0.17942E-02
rms(prec ) = 0.21432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
7.0056 3.2016 2.0785 2.0785 1.4101 1.4101 1.0637 1.0637 1.1388 1.1388
0.7048 0.7048 0.8123 0.7016 0.7016 0.4484 0.4484 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.04756455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41918690
PAW double counting = 18968.64544447 -18824.19423089
entropy T*S EENTRO = 0.04955829
eigenvalues EBANDS = -2134.08317963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39813687 eV
energy without entropy = -383.44769516 energy(sigma->0) = -383.41465630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1510058E-02 (-0.5725714E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1495443 magnetization
Broyden mixing:
rms(total) = 0.12806E-02 rms(broyden)= 0.12792E-02
rms(prec ) = 0.15484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
7.4285 3.6161 2.3932 2.3932 1.4051 1.4051 1.0616 1.0616 1.1428 1.1428
0.8950 0.8950 0.7116 0.7116 0.6920 0.6920 0.4483 0.4483 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.17455397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41584527
PAW double counting = 18968.93828764 -18824.48680788
entropy T*S EENTRO = 0.04958830
eigenvalues EBANDS = -2133.95465484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39964693 eV
energy without entropy = -383.44923523 energy(sigma->0) = -383.41617636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1570701E-02 (-0.7079576E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1494467 magnetization
Broyden mixing:
rms(total) = 0.12934E-02 rms(broyden)= 0.12900E-02
rms(prec ) = 0.14984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
7.6461 4.2594 2.4324 2.4324 1.4114 1.4114 1.0857 1.0857 1.1830 1.1830
1.0368 1.0368 0.7133 0.7133 0.8434 0.7000 0.7000 0.4484 0.4484 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.35326855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41410405
PAW double counting = 18970.67498857 -18826.22384767
entropy T*S EENTRO = 0.04967073
eigenvalues EBANDS = -2133.77551331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40121763 eV
energy without entropy = -383.45088836 energy(sigma->0) = -383.41777454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6119802E-03 (-0.1940115E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1493391 magnetization
Broyden mixing:
rms(total) = 0.10199E-02 rms(broyden)= 0.10142E-02
rms(prec ) = 0.11304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
8.1245 4.5524 2.5704 2.5704 1.5093 1.5093 1.3064 1.3064 1.0376 1.0376
1.0741 0.9923 0.9923 0.7214 0.7214 0.3489 0.4484 0.4484 0.7099 0.7099
0.7248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.42278581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41376544
PAW double counting = 18971.08236943 -18826.63151987
entropy T*S EENTRO = 0.04953117
eigenvalues EBANDS = -2133.70583852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40182961 eV
energy without entropy = -383.45136078 energy(sigma->0) = -383.41834000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3810869E-03 (-0.1256655E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1493580 magnetization
Broyden mixing:
rms(total) = 0.72095E-03 rms(broyden)= 0.72081E-03
rms(prec ) = 0.80310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
8.1917 4.9289 2.6161 2.6161 1.4575 1.4575 1.4319 1.2615 1.2615 1.0790
1.0790 1.0377 1.0377 0.3489 0.4484 0.4484 0.7221 0.7221 0.7197 0.7197
0.8085 0.7871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.45422707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41284239
PAW double counting = 18970.10318277 -18825.65220551
entropy T*S EENTRO = 0.04954828
eigenvalues EBANDS = -2133.67400010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40221070 eV
energy without entropy = -383.45175898 energy(sigma->0) = -383.41872679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1795731E-03 (-0.7101341E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1493757 magnetization
Broyden mixing:
rms(total) = 0.35505E-03 rms(broyden)= 0.35213E-03
rms(prec ) = 0.40463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
8.3714 5.3101 2.6870 2.6870 1.9873 1.9873 1.2598 1.2598 1.0149 1.0149
1.1423 1.1423 1.0697 0.9966 0.9966 0.3489 0.4484 0.4484 0.7200 0.7200
0.7871 0.7039 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.46879544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41266029
PAW double counting = 18969.74051756 -18825.28957950
entropy T*S EENTRO = 0.04959659
eigenvalues EBANDS = -2133.65943832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40239027 eV
energy without entropy = -383.45198686 energy(sigma->0) = -383.41892247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1398860E-03 (-0.3728502E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1493860 magnetization
Broyden mixing:
rms(total) = 0.31576E-03 rms(broyden)= 0.31468E-03
rms(prec ) = 0.34778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
8.5732 5.6321 3.0652 2.5395 2.1562 2.1562 1.2685 1.2685 1.0468 1.0468
1.2506 0.9884 0.9884 1.0575 1.0575 0.3489 0.4484 0.4484 0.7193 0.7193
0.8437 0.8437 0.6894 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.48612910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41248698
PAW double counting = 18969.39110532 -18824.94019515
entropy T*S EENTRO = 0.04958987
eigenvalues EBANDS = -2133.64203662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40253016 eV
energy without entropy = -383.45212002 energy(sigma->0) = -383.41906011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4618768E-04 (-0.1927015E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1493855 magnetization
Broyden mixing:
rms(total) = 0.17852E-03 rms(broyden)= 0.17840E-03
rms(prec ) = 0.19937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
8.6187 5.8153 3.2799 2.5198 2.0241 2.0241 1.7602 1.2833 1.2833 1.1513
1.1513 0.9781 0.9781 1.0166 1.0166 1.0707 0.3489 0.4484 0.4484 0.7186
0.7186 0.8513 0.8513 0.6980 0.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.49871396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41263957
PAW double counting = 18969.34295775 -18824.89205260
entropy T*S EENTRO = 0.04958283
eigenvalues EBANDS = -2133.62963849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40257634 eV
energy without entropy = -383.45215917 energy(sigma->0) = -383.41910395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2876365E-04 (-0.1078459E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1493805 magnetization
Broyden mixing:
rms(total) = 0.10045E-03 rms(broyden)= 0.10025E-03
rms(prec ) = 0.11715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
8.7450 6.2604 3.7946 2.5240 2.2875 2.0613 2.0613 1.2110 1.2110 1.1213
1.1213 1.1866 1.1063 1.1063 1.0075 1.0075 0.9153 0.9153 0.7186 0.7186
0.3489 0.4484 0.4484 0.7979 0.6977 0.6977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.50816544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41281114
PAW double counting = 18969.41947557 -18824.96858412
entropy T*S EENTRO = 0.04958671
eigenvalues EBANDS = -2133.62037752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40260511 eV
energy without entropy = -383.45219182 energy(sigma->0) = -383.41913401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2019703E-04 (-0.8119330E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1493763 magnetization
Broyden mixing:
rms(total) = 0.10219E-03 rms(broyden)= 0.10202E-03
rms(prec ) = 0.11207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
8.7245 6.4834 3.9715 2.5005 2.5005 2.0186 2.0186 1.2246 1.2246 1.2000
1.2000 1.2044 1.2044 0.9600 0.9600 1.0175 1.0175 0.9711 0.3489 0.4484
0.4484 0.7189 0.7189 0.8188 0.8188 0.6953 0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.51518990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41285117
PAW double counting = 18969.45033947 -18824.99944844
entropy T*S EENTRO = 0.04958644
eigenvalues EBANDS = -2133.61341261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40262530 eV
energy without entropy = -383.45221175 energy(sigma->0) = -383.41915412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5559205E-05 (-0.2740273E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1493763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.57094295
-Hartree energ DENC = -20986.51582423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41283396
PAW double counting = 18969.42844659 -18824.97754929
entropy T*S EENTRO = 0.04958741
eigenvalues EBANDS = -2133.61277386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40263086 eV
energy without entropy = -383.45221827 energy(sigma->0) = -383.41916000
--------------------------------------------------------------------------------------------------------
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 -57.5777 2 -57.4147 3 -57.9600 4 -57.6508 5 -57.5567
6 -58.0326 7 -93.0591 8 -93.5131 9 -93.0412 10 -92.7619
11 -92.7603 12 -93.1800 13 -93.5885 14 -93.1319 15 -92.8237
16 -92.7942 17 -79.3610 18 -79.7032 19 -80.4288 20 -80.2391
21 -79.5252 22 -79.8136 23 -80.5037 24 -80.3141 25 -71.9717
26 -72.2043 27 -72.2426 28 -71.9365 29 -72.1567 30 -72.3064
31 -41.6979 32 -41.6041 33 -43.4096 34 -41.2118 35 -41.1660
36 -41.2748 37 -41.7568 38 -41.7920 39 -41.7262 40 -44.7538
41 -44.6864 42 -39.7426 43 -39.7317 44 -39.6837 45 -39.7770
46 -39.7014 47 -39.7810 48 -42.9115 49 -42.9285 50 -42.8940
51 -42.9806 52 -41.7751 53 -41.6958 54 -43.5322 55 -41.4730
56 -41.4226 57 -41.5089 58 -41.8286 59 -41.8552 60 -41.8009
61 -44.8211 62 -44.7611 63 -39.9252 64 -39.8097 65 -39.8449
66 -39.8060 67 -39.7560 68 -39.8078 69 -42.9026 70 -42.9115
71 -43.0243 72 -43.0379
E-fermi : -5.1780 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0694 2.00000
2 -25.0063 2.00000
3 -24.5301 2.00000
4 -24.4471 2.00000
5 -24.1596 2.00000
6 -24.0556 2.00000
7 -23.6492 2.00000
8 -23.5231 2.00000
9 -20.5482 2.00000
10 -20.5121 2.00000
11 -20.3358 2.00000
12 -20.3072 2.00000
13 -19.5617 2.00000
14 -19.5534 2.00000
15 -17.3166 2.00000
16 -17.2219 2.00000
17 -16.8529 2.00000
18 -16.6935 2.00000
19 -16.4492 2.00000
20 -16.2696 2.00000
21 -13.7223 2.00000
22 -13.5938 2.00000
23 -13.3789 2.00000
24 -13.2282 2.00000
25 -12.8216 2.00000
26 -12.7605 2.00000
27 -12.5734 2.00000
28 -12.5117 2.00000
29 -12.2699 2.00000
30 -12.1372 2.00000
31 -11.7000 2.00000
32 -11.6235 2.00000
33 -11.4318 2.00000
34 -11.3349 2.00000
35 -11.3011 2.00000
36 -11.2736 2.00000
37 -10.5658 2.00000
38 -10.5206 2.00000
39 -10.2572 2.00000
40 -10.1721 2.00000
41 -10.0341 2.00000
42 -9.9173 2.00000
43 -9.8669 2.00000
44 -9.7784 2.00000
45 -9.6680 2.00000
46 -9.6546 2.00000
47 -9.5615 2.00000
48 -9.5430 2.00000
49 -9.4468 2.00000
50 -9.3969 2.00000
51 -9.3096 2.00000
52 -9.2132 2.00000
53 -9.1593 2.00000
54 -9.0974 2.00000
55 -9.0739 2.00000
56 -8.9345 2.00000
57 -8.8197 2.00000
58 -8.7086 2.00000
59 -8.6375 2.00000
60 -8.6315 2.00000
61 -8.4793 2.00000
62 -8.4456 2.00000
63 -8.2210 2.00000
64 -8.1726 2.00000
65 -8.1183 2.00000
66 -8.0655 2.00000
67 -7.9282 2.00000
68 -7.9201 2.00000
69 -7.8642 2.00000
70 -7.7843 2.00000
71 -7.5488 2.00000
72 -7.4573 2.00000
73 -7.4436 2.00000
74 -7.3448 2.00000
75 -7.1989 2.00000
76 -7.1172 2.00000
77 -7.0550 2.00000
78 -7.0294 2.00000
79 -6.8811 2.00000
80 -6.8455 2.00000
81 -6.7837 2.00000
82 -6.7225 2.00000
83 -6.7157 2.00000
84 -6.5568 2.00000
85 -6.1106 2.00000
86 -6.0531 2.00000
87 -5.9433 2.00000
88 -5.8871 2.00001
89 -5.3876 2.05880
90 -5.3684 2.03873
91 -5.3470 2.00131
92 -5.3129 1.90116
93 -0.8347 -0.00000
94 -0.7581 -0.00000
95 -0.3773 -0.00000
96 -0.2999 -0.00000
97 -0.1919 -0.00000
98 -0.1077 -0.00000
99 -0.0432 -0.00000
100 -0.0013 -0.00000
101 0.1544 0.00000
102 0.2568 0.00000
103 0.2870 0.00000
104 0.3483 0.00000
105 0.3895 0.00000
106 0.4098 0.00000
107 0.5243 0.00000
108 0.5434 0.00000
109 0.5706 0.00000
110 0.6212 0.00000
111 0.6608 0.00000
112 0.6746 0.00000
113 0.6809 0.00000
114 0.7094 0.00000
115 0.7534 0.00000
116 0.7857 0.00000
117 0.8101 0.00000
118 0.8232 0.00000
119 0.8459 0.00000
120 0.8610 0.00000
121 0.9131 0.00000
122 0.9218 0.00000
123 0.9439 0.00000
124 1.0576 0.00000
125 1.0739 0.00000
126 1.0851 0.00000
127 1.0967 0.00000
128 1.1219 0.00000
129 1.1682 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 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -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
7.249 -3.071 0.100 0.203 -0.036 0.015 0.031 -0.006
-3.071 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 4971.99452 4138.17261 5519.39100 665.85702 -458.37327 1328.22178
Hartree 6938.83970 6273.55383 7774.12034 566.16071 -386.87189 1280.90750
E(xc) -723.97718 -724.31590 -724.10047 0.27979 -0.30026 -0.00532
Local -13901.60073-12400.98932-15261.54500 -1224.30550 823.59620 -2611.40616
n-local -65.15146 -62.89176 -64.75505 -0.29397 -0.26644 -2.12783
augment 10.91598 10.19503 10.07454 -0.34627 1.45212 -0.00055
Kinetic 2746.76781 2742.95910 2723.47167 -6.96768 21.00427 4.49816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4486108 -10.5536708 -10.5802239 0.3840868 0.2407290 0.0875706
in kB -1.6820389 -1.8787614 -1.8834883 0.0683750 0.0428545 0.0155893
external PRESSURE = -1.8147629 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.113E+01 0.135E+01 0.328E+01 0.112E-03 -.323E-04 0.750E-04
0.583E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.306E+00 -.305E+01 -.255E+00 0.152E-03 0.152E-04 0.356E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.253E+00 0.904E-04 0.254E-04 0.221E-04
-.132E+03 -.314E+02 -.105E+03 0.129E+03 0.316E+02 0.102E+03 0.273E+01 -.140E+00 0.261E+01 -.880E-04 0.831E-04 -.104E-03
0.650E+02 -.650E+02 -.991E+02 -.621E+02 0.645E+02 0.979E+02 -.290E+01 0.721E+00 0.115E+01 -.371E-03 0.106E-03 -.247E-03
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.222E+01 0.165E+01 0.125E+01 -.856E-04 -.105E-03 0.441E-04
0.851E+02 0.548E+02 -.123E+01 -.873E+02 -.566E+02 -.379E+00 0.217E+01 0.182E+01 0.160E+01 0.140E-03 -.171E-04 -.766E-04
0.117E+03 0.232E+02 -.217E+02 -.118E+03 -.261E+02 0.233E+02 0.160E+00 0.283E+01 -.162E+01 0.124E-03 -.419E-04 0.306E-04
-.203E+02 -.159E+03 0.265E+02 0.220E+02 0.162E+03 -.277E+02 -.166E+01 -.249E+01 0.123E+01 0.420E-03 -.974E-04 0.101E-03
-.427E+02 0.984E+02 0.776E+02 0.442E+02 -.991E+02 -.786E+02 -.139E+01 0.605E+00 0.105E+01 -.102E-03 0.355E-03 0.478E-04
0.193E+02 0.163E+03 -.770E+02 -.196E+02 -.165E+03 0.784E+02 0.262E+00 0.213E+01 -.148E+01 -.898E-04 0.325E-03 0.684E-04
-.401E+02 -.519E+02 -.457E+02 0.384E+02 0.547E+02 0.464E+02 0.179E+01 -.278E+01 -.887E+00 -.172E-03 0.161E-03 -.231E-03
-.432E+02 -.900E+02 -.560E+02 0.411E+02 0.896E+02 0.586E+02 0.202E+01 0.361E+00 -.267E+01 -.928E-04 -.798E-04 -.294E-04
-.212E+03 0.102E+03 0.511E+02 0.214E+03 -.104E+03 -.525E+02 -.184E+01 0.236E+01 0.147E+01 0.150E-03 0.414E-04 -.612E-03
0.507E+02 0.102E+03 0.884E+02 -.525E+02 -.103E+03 -.902E+02 0.176E+01 0.756E+00 0.184E+01 0.388E-04 -.347E-03 -.367E-03
0.718E+02 0.113E+03 -.104E+03 -.732E+02 -.113E+03 0.106E+03 0.163E+01 0.240E+00 -.127E+01 -.997E-03 -.202E-03 -.114E-02
-.841E+02 -.650E+02 0.262E+03 0.120E+03 0.623E+02 -.272E+03 -.360E+02 0.272E+01 0.104E+02 0.275E-03 -.103E-03 0.671E-04
0.783E+02 -.558E+02 -.103E+03 -.852E+02 0.530E+02 0.121E+03 0.689E+01 0.285E+01 -.176E+02 0.487E-03 -.991E-04 0.844E-04
0.657E+02 -.111E+03 0.243E+03 -.319E+02 0.103E+03 -.241E+03 -.338E+02 0.870E+01 -.169E+01 0.183E-03 -.152E-03 0.166E-04
0.235E+03 -.228E+03 -.519E+02 -.219E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.859E+01 0.127E-03 -.123E-03 0.142E-03
-.383E+02 0.195E+02 0.295E+03 0.230E+02 -.482E+02 -.314E+03 0.153E+02 0.287E+02 0.185E+02 -.248E-03 0.664E-05 -.183E-03
-.212E+03 0.465E+02 -.836E+02 0.217E+03 -.450E+02 0.983E+02 -.530E+01 -.154E+01 -.147E+02 -.606E-04 0.420E-03 -.708E-03
-.872E+02 -.121E+03 0.251E+03 0.764E+02 0.879E+02 -.256E+03 0.108E+02 0.327E+02 0.556E+01 -.106E-03 -.153E-03 -.109E-03
-.311E+03 -.172E+03 -.277E+02 0.337E+03 0.158E+03 0.434E+01 -.264E+02 0.139E+02 0.234E+02 -.153E-03 -.144E-03 -.294E-04
-.348E+00 0.507E+02 -.752E+01 0.718E-01 -.523E+02 0.816E+01 0.130E+00 0.156E+01 -.587E+00 0.285E-03 0.253E-03 0.882E-04
0.995E+02 0.415E+02 -.204E+03 -.984E+02 -.567E+02 0.207E+03 -.109E+01 0.153E+02 -.317E+01 0.100E-03 -.178E-04 -.193E-03
0.238E+02 -.121E+03 0.750E+02 -.380E+02 0.122E+03 -.801E+02 0.142E+02 -.304E+00 0.509E+01 -.674E-03 0.419E-05 -.207E-03
-.441E+02 0.132E+03 0.568E+00 0.431E+02 -.133E+03 -.438E+00 0.921E+00 0.702E+00 -.387E+00 -.206E-03 -.179E-03 -.123E-02
-.700E+02 0.802E+02 -.212E+03 0.565E+02 -.855E+02 0.217E+03 0.133E+02 0.532E+01 -.576E+01 0.328E-03 0.180E-03 -.659E-03
-.746E+02 0.185E+03 0.101E+03 0.608E+02 -.186E+03 -.107E+03 0.139E+02 0.130E+01 0.606E+01 -.138E-03 -.424E-04 -.178E-03
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.223E-04 0.323E-05 0.258E-04
0.936E+01 -.738E+02 -.428E+02 -.822E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.219E-04 -.216E-04 0.241E-04
0.456E+02 -.464E+02 0.776E+02 -.518E+02 0.498E+02 -.815E+02 0.614E+01 -.336E+01 0.395E+01 0.101E-03 -.509E-04 0.389E-04
0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.714E+00 0.230E+01 -.482E+01 0.425E-04 0.101E-04 0.111E-05
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.227E-04 0.902E-05 0.208E-04
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.458E-04 0.135E-05 0.996E-05
0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.709E-05 0.473E-05 -.129E-04
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.912E-05 0.475E-05 0.334E-04
0.313E+01 0.677E+02 0.277E+02 0.125E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.332E-04 -.453E-05 -.628E-05
0.644E+02 -.602E+02 0.934E+02 -.690E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.567E+01 0.325E-04 -.258E-04 -.384E-05
0.113E+03 0.179E+00 -.450E+02 -.121E+03 -.205E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.178E-04 -.206E-04 0.447E-04
-.114E+02 -.345E+02 0.490E+02 0.124E+02 0.354E+02 -.519E+02 -.102E+01 -.869E+00 0.287E+01 0.678E-04 -.319E-04 0.718E-04
0.901E+01 -.629E+02 -.272E+02 -.907E+01 0.654E+02 0.292E+02 0.618E-01 -.246E+01 -.190E+01 0.650E-04 -.673E-04 -.670E-05
-.108E+02 0.411E+02 -.871E+01 0.122E+02 -.432E+02 0.103E+02 -.148E+01 0.209E+01 -.159E+01 -.107E-03 0.944E-04 -.645E-04
-.553E+01 0.231E+02 0.576E+02 0.566E+01 -.239E+02 -.608E+02 -.161E+00 0.726E+00 0.303E+01 -.207E-04 0.719E-04 0.976E-04
0.267E+02 0.601E+02 -.172E+01 -.286E+02 -.621E+02 0.477E+00 0.194E+01 0.205E+01 0.125E+01 0.416E-04 0.645E-04 0.156E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.334E+02 -.246E+01 0.146E+01 -.123E+01 -.633E-04 0.781E-04 -.685E-04
0.867E+02 -.192E+02 -.264E+02 -.935E+02 0.214E+02 0.252E+02 0.676E+01 -.225E+01 0.112E+01 0.244E-03 -.739E-04 0.221E-04
-.180E+02 -.432E+02 -.791E+02 0.214E+02 0.475E+02 0.838E+02 -.338E+01 -.421E+01 -.474E+01 -.107E-03 -.132E-03 -.193E-03
-.395E+02 -.384E+02 0.696E+02 0.444E+02 0.405E+02 -.744E+02 -.498E+01 -.216E+01 0.471E+01 -.188E-03 -.616E-04 0.915E-04
0.424E+01 -.548E+02 -.590E+02 -.321E+01 0.580E+02 0.653E+02 -.122E+01 -.323E+01 -.634E+01 -.104E-03 -.959E-04 -.174E-03
-.214E+02 -.108E+02 -.860E+02 0.208E+02 0.109E+02 0.912E+02 0.554E+00 -.102E+00 -.522E+01 -.217E-04 0.387E-04 -.147E-04
-.946E+02 0.159E+02 -.782E+01 0.996E+02 -.177E+02 0.697E+01 -.491E+01 0.182E+01 0.842E+00 -.267E-04 0.219E-04 -.267E-04
-.375E+02 -.628E+02 0.750E+02 0.404E+02 0.695E+02 -.778E+02 -.299E+01 -.681E+01 0.287E+01 -.406E-04 -.271E-04 -.239E-04
0.131E+02 -.488E+01 -.832E+02 -.131E+02 0.386E+01 0.889E+02 0.116E+00 0.104E+01 -.538E+01 -.875E-04 0.652E-04 -.455E-04
0.358E+02 0.249E+02 0.243E+01 -.390E+02 -.288E+02 -.483E+01 0.321E+01 0.379E+01 0.241E+01 -.138E-03 0.374E-04 -.910E-04
0.386E+02 -.675E+02 -.109E+02 -.407E+02 0.722E+02 0.101E+02 0.216E+01 -.473E+01 0.840E+00 -.750E-04 -.248E-04 -.370E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 -.201E-04 -.310E-04 0.980E-05
0.377E+01 -.358E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.226E+00 -.555E+00 -.532E+01 -.211E-04 -.148E-04 0.380E-04
0.615E+02 -.157E+02 -.405E+00 -.663E+02 0.133E+02 -.696E+00 0.474E+01 0.232E+01 0.110E+01 -.332E-04 -.286E-04 0.261E-05
-.362E+02 -.891E+02 0.868E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.626E+01 0.503E+01 -.128E-04 -.210E-04 -.391E-04
-.377E+02 -.905E+02 -.711E+02 0.381E+02 0.966E+02 0.768E+02 -.340E+00 -.606E+01 -.569E+01 -.172E-04 -.213E-05 0.340E-04
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.735E+00 0.154E+00 0.298E+01 0.721E-05 -.125E-04 -.570E-04
-.721E+02 0.257E+02 -.192E+02 0.745E+02 -.265E+02 0.209E+02 -.242E+01 0.834E+00 -.170E+01 0.986E-04 -.394E-05 -.142E-03
0.366E+02 0.451E+02 0.309E+00 -.392E+02 -.464E+02 0.683E+00 0.264E+01 0.133E+01 -.980E+00 -.271E-04 -.196E-04 -.735E-04
0.599E+01 0.217E+01 0.531E+02 -.652E+01 -.415E+00 -.555E+02 0.542E+00 -.178E+01 0.247E+01 -.211E-04 -.261E-04 -.203E-04
0.351E+02 -.185E+01 -.294E+02 -.375E+02 0.391E+01 0.297E+02 0.232E+01 -.204E+01 -.225E+00 -.246E-03 0.836E-04 -.157E-03
0.175E+02 0.580E+02 -.256E+02 -.186E+02 -.609E+02 0.260E+02 0.108E+01 0.287E+01 -.422E+00 -.154E-03 -.146E-03 -.150E-03
-.291E+02 -.577E+02 -.556E+02 0.304E+02 0.646E+02 0.573E+02 -.130E+01 -.688E+01 -.167E+01 0.109E-03 0.622E-03 0.106E-03
-.764E+02 0.576E+02 -.451E+02 0.821E+02 -.618E+02 0.466E+02 -.568E+01 0.417E+01 -.148E+01 0.506E-03 -.352E-03 0.695E-04
-.709E+02 0.120E+02 0.649E+02 0.761E+02 -.104E+02 -.697E+02 -.516E+01 -.153E+01 0.477E+01 -.157E-03 -.330E-04 0.126E-03
-.357E+02 0.836E+02 -.329E+02 0.376E+02 -.889E+02 0.372E+02 -.196E+01 0.538E+01 -.431E+01 -.745E-04 0.157E-03 -.154E-03
-----------------------------------------------------------------------------------------------
0.384E+02 -.592E+02 -.324E+02 -.249E-12 -.270E-12 0.412E-12 -.385E+02 0.591E+02 0.325E+02 -.877E-03 0.803E-04 -.616E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38641 10.54602 4.83712 0.018435 -0.007221 -0.013315
7.94557 7.94274 4.10425 0.012668 -0.013401 0.010604
4.03981 9.12088 3.35623 0.006082 -0.004417 -0.002477
19.42036 12.77085 7.35156 0.064149 0.066483 0.035510
16.54361 11.62123 7.39037 -0.027949 0.176879 -0.079076
17.92140 15.51336 7.35112 -0.011569 -0.010355 0.004660
8.00438 9.80617 4.21069 0.004677 -0.002328 -0.011164
4.98639 10.71511 3.62179 -0.008936 -0.018578 0.015468
10.74899 10.78972 5.35148 -0.028046 0.000477 -0.016039
13.41032 9.49625 5.35314 0.116399 -0.099199 0.048142
11.17822 8.44915 7.21942 0.026205 -0.055844 -0.039862
18.24025 11.49622 6.64018 0.098291 0.017090 -0.098952
19.34930 14.50467 6.68077 -0.037493 -0.029611 -0.046823
19.14145 8.44100 6.57903 0.103664 0.066761 0.075717
17.19984 6.40892 5.52430 -0.051426 0.178654 0.044441
17.03697 7.33127 8.43846 0.215091 0.044549 0.399762
8.38238 10.46708 2.74324 0.010554 -0.012648 -0.003674
9.20413 10.21187 5.27403 0.000572 0.002922 0.008479
5.72005 11.23251 2.20843 0.010599 0.006140 -0.015166
3.92594 11.93633 4.02633 -0.003731 0.011894 0.005990
18.16026 11.66025 4.99068 -0.009246 0.056184 0.096415
18.82532 10.00006 6.99863 0.025045 -0.046329 -0.011488
19.21810 14.28821 5.02240 0.009839 0.018593 0.022952
20.77669 15.33117 6.91502 0.030228 -0.000919 -0.017007
11.79054 9.53172 5.97565 -0.146066 -0.027947 0.049414
10.30543 9.20356 8.49837 -0.008589 0.009330 0.023200
14.05016 11.09426 5.43057 0.022500 0.194565 -0.061295
17.78558 7.40030 6.85761 -0.051957 -0.123003 -0.258269
18.10294 7.70738 9.75404 -0.232468 -0.053621 -0.214429
18.24578 5.16015 4.96377 0.071895 -0.090420 -0.017838
6.03885 9.97326 5.71374 -0.006797 -0.002095 0.008312
6.62256 11.56218 5.19941 0.000667 0.010460 0.000559
7.61754 10.86997 2.28150 -0.007200 0.003493 -0.007137
7.79136 7.48238 5.09155 -0.005257 -0.004820 0.006800
8.89736 7.56118 3.70347 -0.007085 0.004554 0.000494
7.14264 7.60017 3.43440 -0.010402 0.000495 -0.009096
3.24445 9.24515 2.60526 0.000982 0.000861 0.001033
3.57371 8.76610 4.28914 0.000689 0.003374 -0.003482
4.71216 8.32489 3.00177 -0.005839 -0.003262 0.000612
5.16577 11.69411 1.55982 -0.009209 0.005141 -0.003907
3.07433 11.69062 4.41746 -0.006036 -0.010928 0.006300
11.23980 11.18932 4.00395 0.002275 0.002814 -0.010654
10.71469 11.96589 6.26586 0.000732 0.017361 0.020843
14.14518 8.45631 6.15014 -0.031599 0.054312 -0.047032
13.48817 9.15183 3.91020 -0.028822 -0.082712 -0.131702
10.23549 7.46463 6.61294 0.006371 0.010468 0.005035
12.36391 7.76247 7.80590 -0.009536 0.010103 -0.005046
9.35774 9.53348 8.33418 -0.028863 0.005185 -0.007514
10.78529 9.81150 9.15767 0.008020 0.013476 0.016702
14.76532 11.39236 4.76855 -0.043895 -0.073551 -0.091630
14.22951 11.53926 6.32761 -0.184972 -0.004399 -0.008486
19.29535 12.80141 8.44830 0.006351 -0.002272 -0.018345
20.44164 12.39633 7.16604 0.049151 0.008276 -0.005199
18.53508 12.50698 4.66229 -0.037625 -0.062645 0.031142
16.53227 11.42100 8.46449 0.074879 0.018171 0.246568
15.90243 10.87376 6.91197 0.020118 -0.128357 0.002766
16.09457 12.61447 7.21086 0.068215 -0.075958 0.054355
17.89801 16.52150 6.90980 0.003104 0.007836 -0.000551
17.98246 15.62340 8.44543 0.001400 0.005351 -0.003861
16.95882 15.03019 7.12312 0.014682 0.005696 0.002741
19.46016 15.03640 4.45346 -0.002308 -0.012016 0.003296
20.78738 16.03155 7.58397 0.004070 0.024054 0.018676
19.49014 8.34121 5.12885 -0.012391 -0.003568 -0.006177
20.31970 8.03500 7.40282 -0.026111 0.013479 -0.026955
15.94429 5.77444 6.01711 0.003482 -0.003330 0.011640
16.95184 7.27118 4.33071 0.013239 -0.025632 0.046034
15.92832 8.31934 8.54515 -0.055779 0.029757 0.000202
16.52818 5.94247 8.62606 -0.015309 -0.011715 -0.015844
18.29707 8.67960 9.97844 0.011932 0.007287 0.002984
18.91161 7.12444 9.95149 0.033211 -0.010412 0.001235
18.98542 5.38119 4.30119 -0.007322 0.004979 -0.006949
18.53318 4.40473 5.58239 -0.010625 -0.003990 -0.012642
-----------------------------------------------------------------------------------
total drift: -0.027723 -0.007133 0.023975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4026308629 eV
energy without entropy= -383.4522182702 energy(sigma->0) = -383.41916000
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.674 1.514 0.017 2.206
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.266 1.906
10 0.679 0.990 0.242 1.912
11 0.679 0.981 0.235 1.896
12 0.666 0.964 0.337 1.967
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.915
15 0.679 0.980 0.235 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.964 2.236 0.014 3.214
27 0.967 2.236 0.014 3.216
28 0.975 2.198 0.006 3.179
29 0.961 2.235 0.014 3.211
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
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 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 716.523
User time (sec): 640.219
System time (sec): 76.304
Elapsed time (sec): 718.968
Maximum memory used (kb): 1306264.
Average memory used (kb): N/A
Minor page faults: 298632
Major page faults: 0
Voluntary context switches: 12609