iterations/neb0_image03_iter40_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:29:22
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 0.212 0.529 0.313- 31 1.09 32 1.11 8 1.83 7 1.85
2 0.259 0.394 0.275- 34 1.09 36 1.09 35 1.10 7 1.84
3 0.131 0.458 0.216- 39 1.11 37 1.11 38 1.11 8 1.87
4 0.658 0.645 0.493- 53 1.09 52 1.11 12 1.79 13 1.83
5 0.572 0.583 0.542- 55 1.16 57 1.25 56 1.27 12 1.89
6 0.602 0.778 0.493- 60 1.11 58 1.12 59 1.12 13 1.93
7 0.263 0.486 0.277- 18 1.65 17 1.75 2 1.84 1 1.85
8 0.166 0.534 0.233- 20 1.67 19 1.67 1 1.83 3 1.87
9 0.357 0.545 0.359- 42 1.40 43 1.40 18 1.69 25 1.73
10 0.436 0.465 0.327- 45 1.41 44 1.52 25 1.77 27 1.83
11 0.370 0.421 0.478- 46 1.48 47 1.48 26 1.75 25 1.77
12 0.620 0.581 0.459- 22 1.67 4 1.79 21 1.83 5 1.89
13 0.652 0.729 0.447- 24 1.68 23 1.72 4 1.83 6 1.93
14 0.642 0.425 0.453- 64 1.52 63 1.55 22 1.67 28 1.75
15 0.578 0.320 0.378- 65 1.50 66 1.55 30 1.59 28 1.77
16 0.564 0.361 0.556- 67 1.52 68 1.55 28 1.69
17 0.269 0.497 0.162- 33 1.13 7 1.75
18 0.307 0.511 0.334- 7 1.65 9 1.69
19 0.190 0.564 0.140- 40 0.98 8 1.67
20 0.133 0.592 0.278- 41 0.99 8 1.67
21 0.593 0.590 0.350- 54 1.12 12 1.83
22 0.644 0.507 0.475- 14 1.67 12 1.67
23 0.661 0.709 0.336- 61 1.11 13 1.72
24 0.697 0.776 0.468- 62 0.91 13 1.68
25 0.389 0.479 0.397- 9 1.73 11 1.77 10 1.77
26 0.337 0.454 0.563- 48 1.01 49 1.11 11 1.75
27 0.441 0.555 0.308- 51 1.02 10 1.83
28 0.597 0.371 0.466- 16 1.69 14 1.75 15 1.77
29 0.618 0.389 0.660- 70 0.61 69 0.86
30 0.601 0.261 0.323- 71 1.05 72 1.21 15 1.59
31 0.199 0.501 0.371- 1 1.09
32 0.222 0.580 0.331- 1 1.11
33 0.252 0.544 0.138- 17 1.13
34 0.253 0.365 0.335- 2 1.09
35 0.290 0.372 0.250- 2 1.10
36 0.233 0.382 0.228- 2 1.09
37 0.105 0.469 0.165- 3 1.11
38 0.113 0.445 0.279- 3 1.11
39 0.151 0.414 0.195- 3 1.11
40 0.167 0.587 0.104- 19 0.98
41 0.102 0.579 0.292- 20 0.99
42 0.374 0.566 0.277- 9 1.40
43 0.354 0.599 0.419- 9 1.40
44 0.467 0.428 0.388- 10 1.52
45 0.441 0.439 0.241- 10 1.41
46 0.340 0.374 0.433- 11 1.48
47 0.410 0.386 0.510- 11 1.48
48 0.307 0.474 0.546- 26 1.01
49 0.351 0.495 0.602- 26 1.11
50 0.488 0.558 0.306-
51 0.437 0.581 0.366- 27 1.02
52 0.651 0.641 0.566- 4 1.11
53 0.693 0.634 0.481- 4 1.09
54 0.618 0.621 0.314- 21 1.12
55 0.564 0.587 0.617- 5 1.16
56 0.569 0.524 0.510- 5 1.27
57 0.546 0.621 0.502- 5 1.25
58 0.599 0.829 0.462- 6 1.12
59 0.603 0.785 0.567- 6 1.12
60 0.569 0.756 0.482- 6 1.11
61 0.654 0.753 0.293- 23 1.11
62 0.695 0.807 0.512- 24 0.91
63 0.651 0.420 0.351- 14 1.55
64 0.683 0.405 0.507- 14 1.52
65 0.533 0.297 0.410- 15 1.50
66 0.566 0.367 0.299- 15 1.55
67 0.528 0.408 0.592- 16 1.52
68 0.558 0.287 0.587- 16 1.55
69 0.607 0.429 0.666- 29 0.86
70 0.628 0.365 0.672- 29 0.61
71 0.628 0.271 0.281- 30 1.05
72 0.613 0.212 0.364- 30 1.21
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.211515910 0.528638570 0.313291110
0.259203600 0.394487030 0.275290660
0.130609910 0.457816250 0.216379800
0.657944160 0.644780330 0.493448130
0.572399280 0.582902060 0.542067650
0.601928080 0.778079190 0.493294710
0.263115540 0.486465740 0.276644890
0.165849830 0.534033300 0.232620690
0.357075540 0.544993790 0.359043320
0.435562230 0.465362790 0.326952180
0.370230790 0.421321510 0.477630940
0.619766940 0.581330320 0.458718810
0.651886080 0.728567490 0.446676890
0.642499090 0.425113230 0.452886980
0.577906170 0.319867470 0.377655040
0.563701390 0.360551150 0.556015350
0.269216670 0.496878300 0.161702690
0.306963410 0.510995800 0.333909050
0.189621480 0.563782860 0.139811910
0.133072070 0.592480010 0.278180600
0.592614010 0.590366440 0.350195740
0.644099280 0.507019020 0.474902650
0.660768060 0.709321460 0.336207320
0.696614040 0.776182770 0.467672010
0.389160530 0.479353180 0.397365340
0.336703620 0.453951470 0.562587200
0.440655670 0.555288200 0.307594750
0.596999450 0.371258490 0.465984940
0.617682100 0.389054720 0.660127470
0.600985470 0.261154120 0.322769480
0.199412080 0.500861520 0.371233580
0.221882510 0.580152790 0.331281920
0.252192990 0.544082300 0.138418660
0.253033640 0.365394460 0.335151510
0.289949620 0.371676130 0.249851430
0.232649640 0.382266800 0.227952520
0.104983390 0.469483630 0.165312250
0.113147110 0.444576160 0.279475390
0.150640810 0.414153410 0.195018670
0.167296740 0.587067440 0.104049020
0.102229970 0.578694240 0.292357680
0.373720490 0.566316640 0.276946920
0.353511400 0.598534120 0.418702770
0.467068140 0.427645490 0.388072980
0.440575220 0.438614970 0.240520510
0.340069940 0.373664620 0.432695870
0.410292830 0.385513840 0.510248190
0.306842430 0.474179280 0.545723310
0.351262760 0.495275880 0.602244390
0.488011830 0.557679430 0.306305740
0.436843170 0.581466500 0.365538300
0.650528450 0.641348980 0.565716400
0.692875230 0.633924200 0.480648750
0.617687640 0.621480680 0.313683540
0.563769520 0.586510940 0.617443830
0.568825230 0.524292790 0.509529390
0.545827810 0.620688170 0.501681200
0.598824210 0.828569000 0.462361430
0.602917190 0.785085800 0.567486210
0.568592560 0.755662770 0.482408230
0.654213620 0.753271380 0.293423470
0.695437960 0.807492360 0.511717220
0.651281970 0.419534670 0.351334940
0.683069190 0.404888100 0.506735300
0.532915450 0.297370330 0.409955080
0.566174550 0.367067910 0.299093960
0.528113190 0.407763020 0.591766130
0.557843330 0.286896620 0.586520000
0.607375880 0.429052930 0.665978330
0.628197290 0.364669320 0.672345950
0.628399070 0.270637190 0.281126300
0.612842490 0.212396440 0.364121480
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)
0.21151591 0.52863857 0.31329111
0.25920360 0.39448703 0.27529066
0.13060991 0.45781625 0.21637980
0.65794416 0.64478033 0.49344813
0.57239928 0.58290206 0.54206765
0.60192808 0.77807919 0.49329471
0.26311554 0.48646574 0.27664489
0.16584983 0.53403330 0.23262069
0.35707554 0.54499379 0.35904332
0.43556223 0.46536279 0.32695218
0.37023079 0.42132151 0.47763094
0.61976694 0.58133032 0.45871881
0.65188608 0.72856749 0.44667689
0.64249909 0.42511323 0.45288698
0.57790617 0.31986747 0.37765504
0.56370139 0.36055115 0.55601535
0.26921667 0.49687830 0.16170269
0.30696341 0.51099580 0.33390905
0.18962148 0.56378286 0.13981191
0.13307207 0.59248001 0.27818060
0.59261401 0.59036644 0.35019574
0.64409928 0.50701902 0.47490265
0.66076806 0.70932146 0.33620732
0.69661404 0.77618277 0.46767201
0.38916053 0.47935318 0.39736534
0.33670362 0.45395147 0.56258720
0.44065567 0.55528820 0.30759475
0.59699945 0.37125849 0.46598494
0.61768210 0.38905472 0.66012747
0.60098547 0.26115412 0.32276948
0.19941208 0.50086152 0.37123358
0.22188251 0.58015279 0.33128192
0.25219299 0.54408230 0.13841866
0.25303364 0.36539446 0.33515151
0.28994962 0.37167613 0.24985143
0.23264964 0.38226680 0.22795252
0.10498339 0.46948363 0.16531225
0.11314711 0.44457616 0.27947539
0.15064081 0.41415341 0.19501867
0.16729674 0.58706744 0.10404902
0.10222997 0.57869424 0.29235768
0.37372049 0.56631664 0.27694692
0.35351140 0.59853412 0.41870277
0.46706814 0.42764549 0.38807298
0.44057522 0.43861497 0.24052051
0.34006994 0.37366462 0.43269587
0.41029283 0.38551384 0.51024819
0.30684243 0.47417928 0.54572331
0.35126276 0.49527588 0.60224439
0.48801183 0.55767943 0.30630574
0.43684317 0.58146650 0.36553830
0.65052845 0.64134898 0.56571640
0.69287523 0.63392420 0.48064875
0.61768764 0.62148068 0.31368354
0.56376952 0.58651094 0.61744383
0.56882523 0.52429279 0.50952939
0.54582781 0.62068817 0.50168120
0.59882421 0.82856900 0.46236143
0.60291719 0.78508580 0.56748621
0.56859256 0.75566277 0.48240823
0.65421362 0.75327138 0.29342347
0.69543796 0.80749236 0.51171722
0.65128197 0.41953467 0.35133494
0.68306919 0.40488810 0.50673530
0.53291545 0.29737033 0.40995508
0.56617455 0.36706791 0.29909396
0.52811319 0.40776302 0.59176613
0.55784333 0.28689662 0.58652000
0.60737588 0.42905293 0.66597833
0.62819729 0.36466932 0.67234595
0.62839907 0.27063719 0.28112630
0.61284249 0.21239644 0.36412148
position of ions in cartesian coordinates (Angst):
6.34547730 10.57277140 4.69936665
7.77610800 7.88974060 4.12935990
3.91829730 9.15632500 3.24569700
19.73832480 12.89560660 7.40172195
17.17197840 11.65804120 8.13101475
18.05784240 15.56158380 7.39942065
7.89346620 9.72931480 4.14967335
4.97549490 10.68066600 3.48931035
10.71226620 10.89987580 5.38564980
13.06686690 9.30725580 4.90428270
11.10692370 8.42643020 7.16446410
18.59300820 11.62660640 6.88078215
19.55658240 14.57134980 6.70015335
19.27497270 8.50226460 6.79330470
17.33718510 6.39734940 5.66482560
16.91104170 7.21102300 8.34023025
8.07650010 9.93756600 2.42554035
9.20890230 10.21991600 5.00863575
5.68864440 11.27565720 2.09717865
3.99216210 11.84960020 4.17270900
17.77842030 11.80732880 5.25293610
19.32297840 10.14038040 7.12353975
19.82304180 14.18642920 5.04310980
20.89842120 15.52365540 7.01508015
11.67481590 9.58706360 5.96048010
10.10110860 9.07902940 8.43880800
13.21967010 11.10576400 4.61392125
17.90998350 7.42516980 6.98977410
18.53046300 7.78109440 9.90191205
18.02956410 5.22308240 4.84154220
5.98236240 10.01723040 5.56850370
6.65647530 11.60305580 4.96922880
7.56578970 10.88164600 2.07627990
7.59100920 7.30788920 5.02727265
8.69848860 7.43352260 3.74777145
6.97948920 7.64533600 3.41928780
3.14950170 9.38967260 2.47968375
3.39441330 8.89152320 4.19213085
4.51922430 8.28306820 2.92528005
5.01890220 11.74134880 1.56073530
3.06689910 11.57388480 4.38536520
11.21161470 11.32633280 4.15420380
10.60534200 11.97068240 6.28054155
14.01204420 8.55290980 5.82109470
13.21725660 8.77229940 3.60780765
10.20209820 7.47329240 6.49043805
12.30878490 7.71027680 7.65372285
9.20527290 9.48358560 8.18584965
10.53788280 9.90551760 9.03366585
14.64035490 11.15358860 4.59458610
13.10529510 11.62933000 5.48307450
19.51585350 12.82697960 8.48574600
20.78625690 12.67848400 7.20973125
18.53062920 12.42961360 4.70525310
16.91308560 11.73021880 9.26165745
17.06475690 10.48585580 7.64294085
16.37483430 12.41376340 7.52521800
17.96472630 16.57138000 6.93542145
18.08751570 15.70171600 8.51229315
17.05777680 15.11325540 7.23612345
19.62640860 15.06542760 4.40135205
20.86313880 16.14984720 7.67575830
19.53845910 8.39069340 5.27002410
20.49207570 8.09776200 7.60102950
15.98746350 5.94740660 6.14932620
16.98523650 7.34135820 4.48640940
15.84339570 8.15526040 8.87649195
16.73529990 5.73793240 8.79780000
18.22127640 8.58105860 9.98967495
18.84591870 7.29338640 10.08518925
18.85197210 5.41274380 4.21689450
18.38527470 4.24792880 5.46182220
--------------------------------------------------------------------------------------------------------
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 563066. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8034. 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 2427
Maximum index for augmentation-charges 1427 (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) : 0.1445502E+04 (-0.4406018E+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 = 13919.45698863
-Hartree energ DENC = -19452.17351565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.00279506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01277474
eigenvalues EBANDS = -1089.62123798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.50220751 eV
energy without entropy = 1445.51498225 energy(sigma->0) = 1445.50646576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1210424E+04 (-0.1139310E+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 = 13919.45698863
-Hartree energ DENC = -19452.17351565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.00279506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06216275
eigenvalues EBANDS = -2300.11995508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.07842791 eV
energy without entropy = 235.01626515 energy(sigma->0) = 235.05770699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5761258E+03 (-0.5714273E+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 = 13919.45698863
-Hartree energ DENC = -19452.17351565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.00279506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01206448
eigenvalues EBANDS = -2876.19561287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -341.04732816 eV
energy without entropy = -341.05939264 energy(sigma->0) = -341.05134965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7304316E+02 (-0.7259311E+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 = 13919.45698863
-Hartree energ DENC = -19452.17351565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.00279506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02758501
eigenvalues EBANDS = -2949.25428966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09048442 eV
energy without entropy = -414.11806942 energy(sigma->0) = -414.09967942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1794615E+01 (-0.1790027E+01)
number of electron 184.0000180 magnetization
augmentation part 8.2170719 magnetization
Broyden mixing:
rms(total) = 0.43345E+01 rms(broyden)= 0.43317E+01
rms(prec ) = 0.45043E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -19452.17351565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.00279506
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02752477
eigenvalues EBANDS = -2951.04884415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88509914 eV
energy without entropy = -415.91262391 energy(sigma->0) = -415.89427407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4940734E+02 (-0.1556511E+02)
number of electron 184.0000155 magnetization
augmentation part 6.1514952 magnetization
Broyden mixing:
rms(total) = 0.21001E+01 rms(broyden)= 0.20991E+01
rms(prec ) = 0.21367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -19880.13258103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.28979126
PAW double counting = 9886.44485712 -9740.82882707
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2493.96128884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.47775852 eV
energy without entropy = -366.48935433 energy(sigma->0) = -366.48162379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3135408E+01 (-0.1367160E+01)
number of electron 184.0000154 magnetization
augmentation part 5.9273207 magnetization
Broyden mixing:
rms(total) = 0.10772E+01 rms(broyden)= 0.10769E+01
rms(prec ) = 0.11029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
1.2574 1.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -19998.62463083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.09573014
PAW double counting = 14245.81313175 -14100.67053385
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2378.66633818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.34235093 eV
energy without entropy = -363.35394674 energy(sigma->0) = -363.34621620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1499191E+01 (-0.2454939E+00)
number of electron 184.0000153 magnetization
augmentation part 6.0149368 magnetization
Broyden mixing:
rms(total) = 0.43670E+00 rms(broyden)= 0.43665E+00
rms(prec ) = 0.45574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
2.2267 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20072.58605634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.12085660
PAW double counting = 16385.22989135 -16240.31069515
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2307.00744631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.84315981 eV
energy without entropy = -361.85475562 energy(sigma->0) = -361.84702508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5742669E+00 (-0.6755293E-01)
number of electron 184.0000152 magnetization
augmentation part 5.9660697 magnetization
Broyden mixing:
rms(total) = 0.10350E+00 rms(broyden)= 0.10341E+00
rms(prec ) = 0.12226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.2752 0.9842 0.9842 1.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20154.32432779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.25527614
PAW double counting = 17991.74461611 -17847.09718267
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2228.55756470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.26889286 eV
energy without entropy = -361.28048868 energy(sigma->0) = -361.27275813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6113766E-01 (-0.8736697E-02)
number of electron 184.0000152 magnetization
augmentation part 5.9618808 magnetization
Broyden mixing:
rms(total) = 0.69553E-01 rms(broyden)= 0.69538E-01
rms(prec ) = 0.85986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.0604 1.8897 1.0674 1.0674 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20175.64571288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.80484938
PAW double counting = 18081.69212267 -17936.98660906
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2207.78269536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.20775521 eV
energy without entropy = -361.21935102 energy(sigma->0) = -361.21162048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3492835E-01 (-0.2933649E-02)
number of electron 184.0000151 magnetization
augmentation part 5.9641781 magnetization
Broyden mixing:
rms(total) = 0.37598E-01 rms(broyden)= 0.37589E-01
rms(prec ) = 0.53264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.3484 2.3484 0.9878 0.9878 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20196.29626610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.14930807
PAW double counting = 18059.33364150 -17914.54002606
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2187.52977430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.17282686 eV
energy without entropy = -361.18442267 energy(sigma->0) = -361.17669213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1651523E-01 (-0.1374414E-02)
number of electron 184.0000151 magnetization
augmentation part 5.9589094 magnetization
Broyden mixing:
rms(total) = 0.20620E-01 rms(broyden)= 0.20614E-01
rms(prec ) = 0.33974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.9405 2.4582 1.1542 1.1542 0.9505 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20215.39168318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.50220190
PAW double counting = 18055.27885172 -17910.44578508
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2168.81018702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.15631163 eV
energy without entropy = -361.16790744 energy(sigma->0) = -361.16017690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8797008E-03 (-0.1389813E-02)
number of electron 184.0000151 magnetization
augmentation part 5.9569587 magnetization
Broyden mixing:
rms(total) = 0.14775E-01 rms(broyden)= 0.14769E-01
rms(prec ) = 0.23031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
3.0669 2.5076 1.1544 1.1544 0.9650 0.9650 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20232.41146953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.73788971
PAW double counting = 18040.30142897 -17895.43685180
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2152.05847872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.15719133 eV
energy without entropy = -361.16878714 energy(sigma->0) = -361.16105660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1249240E-01 (-0.5436959E-03)
number of electron 184.0000151 magnetization
augmentation part 5.9563785 magnetization
Broyden mixing:
rms(total) = 0.10161E-01 rms(broyden)= 0.10154E-01
rms(prec ) = 0.16097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
3.7119 2.4770 1.9516 1.0641 1.0641 1.0989 1.0989 0.9940 0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20241.33874077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.79651447
PAW double counting = 18021.56506532 -17876.69179626
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2143.21101652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.16968373 eV
energy without entropy = -361.18127954 energy(sigma->0) = -361.17354900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1381799E-01 (-0.3653779E-03)
number of electron 184.0000151 magnetization
augmentation part 5.9556331 magnetization
Broyden mixing:
rms(total) = 0.63213E-02 rms(broyden)= 0.63186E-02
rms(prec ) = 0.93462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
4.8896 2.6896 2.3421 1.0146 1.0146 1.1233 1.0112 1.0112 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20251.97684933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.87809052
PAW double counting = 18012.77008639 -17867.89050661
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2132.67461273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.18350172 eV
energy without entropy = -361.19509753 energy(sigma->0) = -361.18736699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8054531E-02 (-0.2174032E-03)
number of electron 184.0000151 magnetization
augmentation part 5.9550035 magnetization
Broyden mixing:
rms(total) = 0.47329E-02 rms(broyden)= 0.47307E-02
rms(prec ) = 0.63342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
5.5908 2.6866 2.3527 1.1062 1.1062 1.0231 1.0231 1.0992 1.0642 1.0642
0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20257.08035562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.90424300
PAW double counting = 18009.25724156 -17864.37682429
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2127.60615093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.19155625 eV
energy without entropy = -361.20315206 energy(sigma->0) = -361.19542152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7752343E-02 (-0.7210550E-04)
number of electron 184.0000151 magnetization
augmentation part 5.9550904 magnetization
Broyden mixing:
rms(total) = 0.41446E-02 rms(broyden)= 0.41427E-02
rms(prec ) = 0.51003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7501
5.7976 2.8578 2.4413 1.5401 1.5401 1.0229 1.0229 1.0121 1.0121 0.9917
0.8811 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20259.07864796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.90345910
PAW double counting = 18011.35912285 -17866.47686210
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.61667052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.19930859 eV
energy without entropy = -361.21090440 energy(sigma->0) = -361.20317386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8185133E-02 (-0.5051310E-04)
number of electron 184.0000151 magnetization
augmentation part 5.9548043 magnetization
Broyden mixing:
rms(total) = 0.20062E-02 rms(broyden)= 0.20056E-02
rms(prec ) = 0.26775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
6.8471 3.2222 2.4117 2.4117 1.0431 1.0431 1.1498 1.1498 0.9631 0.9631
0.9063 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20260.32097762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89766406
PAW double counting = 18019.04950256 -17874.16746686
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.37650591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.20749373 eV
energy without entropy = -361.21908954 energy(sigma->0) = -361.21135900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3654256E-02 (-0.2205366E-04)
number of electron 184.0000151 magnetization
augmentation part 5.9550874 magnetization
Broyden mixing:
rms(total) = 0.17192E-02 rms(broyden)= 0.17186E-02
rms(prec ) = 0.20780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
7.0807 3.6536 2.3758 2.3758 1.0049 1.0049 1.3125 1.1922 1.1922 0.9869
0.9869 0.8213 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20260.94402568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89010885
PAW double counting = 18020.00112109 -17875.11748952
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.75115276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21114798 eV
energy without entropy = -361.22274379 energy(sigma->0) = -361.21501325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2020251E-02 (-0.1093111E-04)
number of electron 184.0000151 magnetization
augmentation part 5.9548890 magnetization
Broyden mixing:
rms(total) = 0.10648E-02 rms(broyden)= 0.10643E-02
rms(prec ) = 0.13166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
7.4602 3.7530 2.3802 2.3802 1.3439 1.3439 1.1177 1.1177 0.9978 0.9978
1.0218 1.0218 0.8856 0.8352 0.8352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.14010977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88739829
PAW double counting = 18020.53791532 -17875.65475911
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.55390300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21316823 eV
energy without entropy = -361.22476404 energy(sigma->0) = -361.21703350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7632211E-03 (-0.2095322E-05)
number of electron 184.0000151 magnetization
augmentation part 5.9548314 magnetization
Broyden mixing:
rms(total) = 0.76257E-03 rms(broyden)= 0.76237E-03
rms(prec ) = 0.97363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8664
7.7080 3.9994 2.5003 2.5003 1.4487 1.4487 1.3149 1.1011 1.1011 1.0657
1.0657 0.9899 0.9899 0.9008 0.9008 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.22997770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88566348
PAW double counting = 18019.91261233 -17875.02941048
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.46310913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21393145 eV
energy without entropy = -361.22552726 energy(sigma->0) = -361.21779672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1030826E-02 (-0.4835412E-05)
number of electron 184.0000151 magnetization
augmentation part 5.9548751 magnetization
Broyden mixing:
rms(total) = 0.40441E-03 rms(broyden)= 0.40404E-03
rms(prec ) = 0.54076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9108
7.9858 4.8508 2.6028 2.6028 1.9502 1.1684 1.1684 1.3136 1.3136 0.9833
0.9833 0.9992 0.9992 0.9340 0.9340 0.8474 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.32278984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88429944
PAW double counting = 18019.29410386 -17874.41057240
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.37029338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21496228 eV
energy without entropy = -361.22655809 energy(sigma->0) = -361.21882755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4094423E-03 (-0.1650372E-05)
number of electron 184.0000151 magnetization
augmentation part 5.9549105 magnetization
Broyden mixing:
rms(total) = 0.43247E-03 rms(broyden)= 0.43231E-03
rms(prec ) = 0.49809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
8.3363 5.0911 2.7877 2.6310 1.9331 1.1012 1.1012 1.0634 1.0634 1.1833
1.1833 1.1832 1.1832 0.9977 0.9977 0.8837 0.8837 0.8308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.35570330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88315223
PAW double counting = 18019.11121379 -17874.22779992
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.33652456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21537172 eV
energy without entropy = -361.22696753 energy(sigma->0) = -361.21923699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1585899E-03 (-0.4856661E-06)
number of electron 184.0000151 magnetization
augmentation part 5.9549015 magnetization
Broyden mixing:
rms(total) = 0.25636E-03 rms(broyden)= 0.25628E-03
rms(prec ) = 0.30952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9238
8.3851 5.4809 2.9267 2.5388 2.0097 1.1692 1.1692 1.5226 1.2188 1.2188
1.3271 0.9960 0.9960 1.0040 1.0040 0.9467 0.8971 0.8971 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.38482711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88322374
PAW double counting = 18018.98012551 -17874.09679294
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.30754955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21553031 eV
energy without entropy = -361.22712612 energy(sigma->0) = -361.21939558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1189013E-03 (-0.5195915E-06)
number of electron 184.0000151 magnetization
augmentation part 5.9548508 magnetization
Broyden mixing:
rms(total) = 0.21016E-03 rms(broyden)= 0.20998E-03
rms(prec ) = 0.24259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
8.5094 5.6865 3.1916 2.6422 2.1774 1.7610 1.1716 1.1716 1.2458 1.2458
1.1885 1.1885 1.0275 1.0275 0.9869 0.9869 0.9191 0.9191 0.8605 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.40386437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88346215
PAW double counting = 18018.98275237 -17874.09959129
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.28869811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21564921 eV
energy without entropy = -361.22724502 energy(sigma->0) = -361.21951448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7496321E-04 (-0.2260420E-06)
number of electron 184.0000151 magnetization
augmentation part 5.9548535 magnetization
Broyden mixing:
rms(total) = 0.15352E-03 rms(broyden)= 0.15348E-03
rms(prec ) = 0.17200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9702
8.5777 6.1447 3.6557 2.5809 2.4860 1.9351 1.1955 1.1955 1.3362 1.3362
1.1721 1.1721 0.9985 0.9985 0.9897 0.9897 0.9951 0.9951 0.8922 0.8922
0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.41830282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88336444
PAW double counting = 18018.77725015 -17873.89405935
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.27426663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21572418 eV
energy without entropy = -361.22731999 energy(sigma->0) = -361.21958945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3643212E-04 (-0.1661188E-06)
number of electron 184.0000151 magnetization
augmentation part 5.9548651 magnetization
Broyden mixing:
rms(total) = 0.83054E-04 rms(broyden)= 0.82995E-04
rms(prec ) = 0.95099E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
8.6276 6.4559 3.9883 2.6143 2.6143 1.9780 1.2268 1.2268 1.1983 1.1983
1.0109 1.0109 1.2182 1.2182 1.2744 0.9956 0.9956 1.1435 0.8948 0.8948
0.8584 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.42721947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88339986
PAW double counting = 18018.80275675 -17873.91954080
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.26544699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21576061 eV
energy without entropy = -361.22735642 energy(sigma->0) = -361.21962588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1465632E-04 (-0.6539406E-07)
number of electron 184.0000151 magnetization
augmentation part 5.9548614 magnetization
Broyden mixing:
rms(total) = 0.39909E-04 rms(broyden)= 0.39887E-04
rms(prec ) = 0.50131E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9933
8.8262 6.5614 4.2939 2.6233 2.6233 1.8810 1.8810 1.2470 1.2470 1.2026
1.2026 1.0085 1.0085 1.2152 1.2152 1.2507 0.9943 0.9943 0.9667 0.9667
0.8972 0.8972 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.43319689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88349594
PAW double counting = 18018.88774733 -17874.00453880
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.25957289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21577527 eV
energy without entropy = -361.22737108 energy(sigma->0) = -361.21964054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9344338E-05 (-0.3928301E-07)
number of electron 184.0000151 magnetization
augmentation part 5.9548614 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13919.45698863
-Hartree energ DENC = -20261.43426736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88341444
PAW double counting = 18018.90551990 -17874.02227367
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.25846796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21578461 eV
energy without entropy = -361.22738042 energy(sigma->0) = -361.21964988
--------------------------------------------------------------------------------------------------------
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 -57.4278 2 -57.1011 3 -58.0557 4 -57.7748 5 -58.2138
6 -58.2700 7 -92.8254 8 -93.3881 9 -92.9719 10 -93.1801
11 -92.9665 12 -93.7024 13 -93.7974 14 -93.5809 15 -93.3433
16 -94.0025 17 -78.7481 18 -79.4304 19 -80.4648 20 -80.0158
21 -79.6553 22 -80.0368 23 -80.4911 24 -80.1727 25 -72.0553
26 -72.5214 27 -72.4404 28 -72.9187 29 -71.9812 30 -73.4717
31 -41.7401 32 -41.5662 33 -41.8614 34 -41.0536 35 -40.9464
36 -41.0392 37 -41.7914 38 -41.7594 39 -41.6698 40 -44.7025
41 -44.2670 42 -40.1146 43 -40.7620 44 -39.9086 45 -40.8298
46 -39.7450 47 -40.1986 48 -43.1637 49 -42.3713 50 -40.9605
51 -42.9941 52 -41.9948 53 -41.9941 54 -42.6382 55 -41.4966
56 -41.1049 57 -40.6396 58 -41.7772 59 -41.8610 60 -41.7386
61 -43.6762 62 -45.4797 63 -39.7473 64 -39.6677 65 -40.4493
66 -39.4917 67 -40.9461 68 -40.5240 69 -44.6319 70 -59.6438
71 -43.6765 72 -42.7330
E-fermi : -4.1228 XC(G=0): -1.0470 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9647 2.00000
2 -24.9513 2.00000
3 -24.2347 2.00000
4 -24.0608 2.00000
5 -24.0137 2.00000
6 -23.4324 2.00000
7 -22.9755 2.00000
8 -22.2839 2.00000
9 -21.2978 2.00000
10 -21.1602 2.00000
11 -20.5760 2.00000
12 -20.5414 2.00000
13 -20.1840 2.00000
14 -19.0497 2.00000
15 -17.5329 2.00000
16 -17.1849 2.00000
17 -16.8884 2.00000
18 -16.6707 2.00000
19 -16.1702 2.00000
20 -16.0499 2.00000
21 -13.8989 2.00000
22 -13.7968 2.00000
23 -13.5175 2.00000
24 -13.4291 2.00000
25 -13.1013 2.00000
26 -13.0601 2.00000
27 -12.8026 2.00000
28 -12.5504 2.00000
29 -12.2526 2.00000
30 -12.0923 2.00000
31 -11.9115 2.00000
32 -11.4913 2.00000
33 -11.2523 2.00000
34 -11.1261 2.00000
35 -10.8075 2.00000
36 -10.7616 2.00000
37 -10.5795 2.00000
38 -10.5440 2.00000
39 -10.2302 2.00000
40 -10.1822 2.00000
41 -10.0767 2.00000
42 -10.0266 2.00000
43 -9.9772 2.00000
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45 -9.7927 2.00000
46 -9.7292 2.00000
47 -9.7182 2.00000
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50 -9.3948 2.00000
51 -9.2213 2.00000
52 -9.1585 2.00000
53 -9.0726 2.00000
54 -8.9067 2.00000
55 -8.8830 2.00000
56 -8.7698 2.00000
57 -8.7471 2.00000
58 -8.6633 2.00000
59 -8.5636 2.00000
60 -8.5541 2.00000
61 -8.3663 2.00000
62 -8.3139 2.00000
63 -8.1881 2.00000
64 -8.0035 2.00000
65 -7.9879 2.00000
66 -7.9180 2.00000
67 -7.8081 2.00000
68 -7.7333 2.00000
69 -7.6636 2.00000
70 -7.6279 2.00000
71 -7.5084 2.00000
72 -7.4875 2.00000
73 -7.3876 2.00000
74 -7.2686 2.00000
75 -7.2419 2.00000
76 -7.1477 2.00000
77 -7.0000 2.00000
78 -6.9066 2.00000
79 -6.8705 2.00000
80 -6.7425 2.00000
81 -6.7410 2.00000
82 -6.5903 2.00000
83 -6.5626 2.00000
84 -6.2888 2.00000
85 -5.9961 2.00000
86 -5.9888 2.00000
87 -5.8749 2.00000
88 -5.7378 2.00000
89 -5.7197 2.00000
90 -5.5458 2.00000
91 -5.2731 2.00000
92 -4.2912 2.00000
93 -1.3808 -0.00000
94 -1.2519 -0.00000
95 -0.9766 -0.00000
96 -0.9308 -0.00000
97 -0.7883 -0.00000
98 -0.5314 -0.00000
99 -0.4615 -0.00000
100 -0.4566 -0.00000
101 -0.2997 -0.00000
102 -0.1335 -0.00000
103 -0.0150 -0.00000
104 0.0092 -0.00000
105 0.0365 -0.00000
106 0.1504 -0.00000
107 0.2116 -0.00000
108 0.2648 -0.00000
109 0.3137 -0.00000
110 0.3682 -0.00000
111 0.4234 -0.00000
112 0.4656 -0.00000
113 0.5172 -0.00000
114 0.5586 -0.00000
115 0.5700 -0.00000
116 0.5940 -0.00000
117 0.6356 -0.00000
118 0.6787 -0.00000
119 0.7008 -0.00000
120 0.7362 -0.00000
121 0.7540 -0.00000
122 0.7888 -0.00000
123 0.8015 -0.00000
124 0.8245 -0.00000
125 0.8550 -0.00000
126 0.8784 -0.00000
127 0.9171 -0.00000
128 0.9716 -0.00000
129 1.0181 -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
10.172 13.527 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.527 17.986 0.001 0.004 -0.000 -0.004 -0.013 0.001
0.001 0.001 -4.307 0.002 -0.004 8.427 -0.004 0.007
0.003 0.004 0.002 -4.304 0.001 -0.004 8.420 -0.002
-0.000 -0.000 -0.004 0.001 -4.301 0.007 -0.002 8.415
-0.003 -0.004 8.427 -0.004 0.007 -18.621 0.007 -0.013
-0.010 -0.013 -0.004 8.420 -0.002 0.007 -18.609 0.004
0.001 0.001 0.007 -0.002 8.415 -0.013 0.004 -18.599
total augmentation occupancy for first ion, spin component: 1
7.499 -3.216 0.048 0.150 -0.012 0.007 0.024 -0.002
-3.216 1.406 -0.041 -0.128 0.004 -0.004 -0.014 0.000
0.048 -0.041 1.608 -0.012 -0.018 0.140 -0.006 0.007
0.150 -0.128 -0.012 1.610 0.007 -0.006 0.133 -0.002
-0.012 0.004 -0.018 0.007 1.646 0.007 -0.002 0.130
0.007 -0.004 0.140 -0.006 0.007 0.012 -0.001 0.001
0.024 -0.014 -0.006 0.133 -0.002 -0.001 0.011 -0.000
-0.002 0.000 0.007 -0.002 0.130 0.001 -0.000 0.011
------------------------ 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 4704.89388 3844.67051 5369.88011 506.45599 -346.08818 1117.03966
Hartree 6731.46219 5837.24356 7692.72907 537.25031 -348.32850 1170.40060
E(xc) -719.89087 -720.49374 -720.63756 -0.03372 -0.32820 -0.14049
Local -13417.42855-11626.67014-15056.39946 -1084.69309 681.18555 -2290.71728
n-local -60.08968 -49.26382 -56.91641 -4.49819 3.89698 -7.88523
augment 9.57860 7.57714 9.73207 1.26564 0.82831 -0.05668
Kinetic 2731.71215 2711.15372 2727.89660 21.61192 5.36457 12.66027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9995442 16.9799843 -20.9528313 -22.6411422 -3.4694598 1.3008303
in kB -1.2460568 3.0227718 -3.7300168 -4.0305694 -0.6176322 0.2315734
external PRESSURE = -0.6511006 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.867E+02 -.714E+02 -.450E+02 0.533E-13 -.327E-12 0.192E-12 -.867E+02 0.714E+02 0.450E+02 0.969E-03 -.224E-03 -.154E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34548 10.57277 4.69937 0.722596 -0.065336 0.033398
7.77611 7.88974 4.12936 0.124838 -0.704388 0.052091
3.91830 9.15633 3.24570 -0.022052 -0.078991 -0.033555
19.73832 12.89561 7.40172 0.719593 0.646826 0.428860
17.17198 11.65804 8.13101 -2.507618 -0.688474 -2.667036
18.05784 15.56158 7.39942 -0.447408 0.147295 -0.347362
7.89347 9.72931 4.14967 0.938859 -0.185708 -2.125376
4.97549 10.68067 3.48931 -0.092046 0.247464 0.735535
10.71227 10.89988 5.38565 -2.370440 -2.698408 -0.857214
13.06687 9.30726 4.90428 0.185462 2.619144 2.818635
11.10692 8.42643 7.16446 -0.605597 0.415690 -0.466767
18.59301 11.62661 6.88078 -1.884109 -0.807965 -0.746640
19.55658 14.57135 6.70015 0.410472 0.812591 -0.166533
19.27497 8.50226 6.79330 1.718578 0.292217 -0.403217
17.33719 6.39735 5.66483 -3.259039 4.868233 0.190230
16.91104 7.21102 8.34023 2.735589 -0.271844 4.650548
8.07650 9.93757 2.42554 -1.656479 3.676814 0.359881
9.20890 10.21992 5.00864 0.069973 0.645172 0.565414
5.68864 11.27566 2.09718 -0.801934 0.259625 -0.133481
3.99216 11.84960 4.17271 -1.132832 -0.081076 -0.153092
17.77842 11.80733 5.25294 4.155097 1.807522 0.746548
19.32298 10.14038 7.12354 -0.893975 -0.092913 -0.571482
19.82304 14.18643 5.04311 -1.692498 3.658609 -1.594472
20.89842 15.52366 7.01508 -0.078047 -2.545975 -2.592236
11.67482 9.58706 5.96048 -0.011194 -1.211978 0.102502
10.10111 9.07903 8.43881 1.710588 2.354763 1.586134
13.21967 11.10576 4.61392 6.584885 -0.954815 -0.912044
17.90998 7.42517 6.98977 -0.282941 -0.123808 -0.957316
18.53046 7.78109 9.90191 -44.115129 57.736336 -30.811742
18.02956 5.22308 4.84154 4.845156 -7.017777 0.061419
5.98236 10.01723 5.56850 -0.090942 0.187005 0.449216
6.65648 11.60306 4.96923 -0.381707 -0.183574 0.174175
7.56579 10.88165 2.07628 1.768850 -3.644891 1.327782
7.59101 7.30789 5.02727 -0.263428 0.132133 0.657304
8.69849 7.43352 3.74777 0.159395 0.190771 -0.324004
6.97949 7.64534 3.41929 -0.111235 -0.133129 -0.185380
3.14950 9.38967 2.47968 0.167231 -0.269931 0.134419
3.39441 8.89152 4.19213 0.207277 0.085623 -0.340688
4.51922 8.28307 2.92528 -0.254792 0.183127 -0.028705
5.01890 11.74135 1.56074 0.294621 0.064904 -0.215315
3.06690 11.57388 4.38537 0.797031 0.308636 -0.266982
11.21161 11.32633 4.15420 0.285129 0.792444 -1.568869
10.60534 11.97068 6.28054 -0.280583 1.305426 1.445500
14.01204 8.55291 5.82109 -0.028508 0.122335 -0.313657
13.21726 8.77230 3.60781 -0.390833 -0.833363 -1.481167
10.20210 7.47329 6.49044 -0.130024 -0.328078 -0.049080
12.30878 7.71028 7.65372 0.079737 0.056544 0.285071
9.20527 9.48359 8.18585 -0.424319 -0.279138 -0.403284
10.53788 9.90552 9.03367 -0.708001 -2.157747 -1.272046
14.64035 11.15359 4.59459 -4.453145 0.081111 -0.094998
13.10530 11.62933 5.48307 0.181705 0.074307 0.497449
19.51585 12.82698 8.48575 0.448758 0.318944 -0.167002
20.78626 12.67848 7.20973 0.486258 -0.285052 0.032981
18.53063 12.42961 4.70525 -2.660576 -2.031999 1.872193
16.91309 11.73022 9.26166 1.049669 -0.378183 -1.855462
17.06476 10.48586 7.64294 -1.205799 2.476925 1.734743
16.37483 12.41376 7.52522 1.528574 -2.185336 1.546236
17.96473 16.57138 6.93542 0.256662 -0.286766 0.217890
18.08752 15.70172 8.51229 0.432627 -0.114648 -0.615282
17.05778 15.11326 7.23612 0.289763 -0.233444 -0.166445
19.62641 15.06543 4.40135 0.846672 -3.265497 2.291400
20.86314 16.14985 7.67576 -0.170789 2.485235 2.632838
19.53846 8.39069 5.27002 -0.154496 -0.079161 0.727229
20.49208 8.09776 7.60103 -0.519022 -0.245520 -0.382569
15.98746 5.94741 6.14933 0.219164 -0.212336 0.343449
16.98524 7.34136 4.48641 0.257854 -0.248361 0.655357
15.84340 8.15526 8.87649 0.241933 -0.311263 -0.740894
16.73530 5.73793 8.79780 -0.232145 0.917641 -0.629605
18.22128 8.58106 9.98967 -2.757901 9.605988 2.368937
18.84592 7.29339 10.08519 44.450713 -67.595553 26.593289
18.85197 5.41274 4.21689 -0.959481 -0.068399 0.525588
18.38527 4.24793 5.46182 -1.340247 3.323425 -2.203245
-----------------------------------------------------------------------------------
total drift: -0.026283 -0.035550 0.007248
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -361.2157846098 eV
energy without entropy= -361.2273804205 energy(sigma->0) = -361.21964988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.515 0.014 2.202
2 0.676 1.520 0.018 2.214
3 0.669 1.493 0.017 2.178
4 0.680 1.535 0.014 2.228
5 0.659 1.361 0.012 2.031
6 0.667 1.469 0.016 2.153
7 0.666 0.945 0.315 1.925
8 0.677 0.971 0.321 1.969
9 0.694 1.011 0.276 1.981
10 0.689 0.962 0.210 1.860
11 0.681 0.978 0.225 1.885
12 0.666 0.906 0.294 1.865
13 0.668 0.933 0.295 1.896
14 0.668 0.919 0.251 1.838
15 0.688 1.027 0.284 1.999
16 0.690 0.881 0.163 1.734
17 1.257 2.835 0.007 4.099
18 1.231 2.964 0.004 4.200
19 1.250 2.935 0.011 4.196
20 1.247 2.929 0.010 4.187
21 1.265 2.795 0.007 4.067
22 1.243 2.940 0.005 4.188
23 1.258 2.842 0.008 4.108
24 1.245 2.978 0.012 4.235
25 0.978 2.187 0.007 3.172
26 0.976 2.163 0.014 3.153
27 1.028 2.005 0.013 3.046
28 0.980 2.194 0.007 3.181
29 1.042 2.530 0.024 3.595
30 0.989 2.165 0.013 3.166
31 0.161 0.002 0.000 0.163
32 0.157 0.002 0.000 0.159
33 0.118 0.003 0.000 0.122
34 0.165 0.002 0.000 0.167
35 0.162 0.002 0.000 0.164
36 0.163 0.002 0.000 0.166
37 0.159 0.002 0.000 0.162
38 0.159 0.002 0.000 0.161
39 0.159 0.002 0.000 0.161
40 0.154 0.006 0.000 0.160
41 0.150 0.005 0.000 0.156
42 0.163 0.001 0.000 0.164
43 0.164 0.001 0.000 0.164
44 0.149 0.001 0.000 0.150
45 0.160 0.001 0.000 0.161
46 0.154 0.001 0.000 0.155
47 0.152 0.001 0.000 0.153
48 0.162 0.004 0.000 0.166
49 0.142 0.003 0.000 0.145
50 0.108 0.001 0.000 0.108
51 0.164 0.004 0.000 0.168
52 0.157 0.002 0.000 0.159
53 0.161 0.002 0.000 0.164
54 0.121 0.003 0.000 0.124
55 0.146 0.002 0.000 0.148
56 0.136 0.001 0.000 0.138
57 0.137 0.001 0.000 0.138
58 0.159 0.002 0.000 0.161
59 0.157 0.002 0.000 0.159
60 0.160 0.002 0.000 0.162
61 0.124 0.003 0.000 0.128
62 0.175 0.008 0.001 0.183
63 0.146 0.001 0.000 0.147
64 0.148 0.001 0.000 0.148
65 0.150 0.001 0.000 0.151
66 0.146 0.001 0.000 0.147
67 0.143 0.001 0.000 0.143
68 0.141 0.001 0.000 0.142
69 0.209 0.008 0.001 0.218
70 0.373 0.022 0.002 0.397
71 0.151 0.003 0.000 0.155
72 0.125 0.002 0.000 0.127
--------------------------------------------------
tot 33.39 55.00 2.87 91.26
total amount of memory used by VASP MPI-rank0 563066. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8034. 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): 685.149
User time (sec): 623.713
System time (sec): 61.437
Elapsed time (sec): 686.122
Maximum memory used (kb): 1292356.
Average memory used (kb): N/A
Minor page faults: 363090
Major page faults: 0
Voluntary context switches: 12291