./iterations/neb0_image03_iter14_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 01:10:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207672510 0.528235490 0.314025670
0.259635410 0.398081670 0.265191880
0.129438940 0.457017040 0.215281800
0.652522070 0.637586970 0.498653170
0.556018360 0.579906760 0.500002930
0.602586460 0.774689350 0.498523760
0.261601520 0.491256150 0.272242810
0.160988210 0.536723600 0.233015270
0.353090960 0.540469570 0.348324040
0.442189590 0.475929840 0.348920330
0.367435270 0.423344740 0.472682660
0.613060690 0.573767770 0.450751830
0.650173070 0.724233730 0.453799320
0.643324330 0.421139880 0.447135700
0.578452180 0.319681970 0.376723060
0.573293970 0.365617050 0.571598410
0.274189340 0.524339860 0.174424750
0.301611370 0.511515100 0.343136240
0.185504600 0.562542470 0.138751270
0.125656760 0.597873900 0.259978140
0.610682660 0.582046480 0.341065570
0.632767940 0.499031260 0.475030970
0.645915210 0.713463980 0.343304030
0.697774950 0.765599310 0.469469490
0.387819500 0.477546620 0.389914970
0.338302980 0.461136680 0.558104480
0.464088290 0.555658640 0.355008810
0.598014060 0.368955430 0.465343220
0.608542650 0.384391470 0.658679410
0.613456750 0.257038280 0.339412250
0.196071610 0.499622640 0.372501950
0.215523820 0.579065860 0.338190200
0.248676850 0.544471710 0.143650030
0.254485960 0.375085620 0.331021660
0.291354510 0.379043330 0.238434360
0.232867930 0.380967160 0.220500310
0.102924790 0.463213520 0.165226440
0.113902270 0.439270480 0.277470280
0.151849670 0.417212700 0.191668950
0.166993760 0.585647270 0.095570360
0.097264070 0.585515400 0.286023500
0.369458090 0.560429760 0.258442580
0.351936200 0.599295890 0.409329730
0.466261530 0.423610190 0.401607530
0.444353740 0.458630720 0.252234590
0.335956830 0.374181810 0.432423870
0.406900960 0.389085380 0.511980000
0.306687560 0.477633900 0.547165080
0.354300830 0.491547420 0.602096740
0.487079190 0.570629310 0.309282280
0.469930330 0.577874630 0.414884390
0.648389240 0.639125880 0.571733270
0.686585240 0.618825530 0.486194740
0.623050690 0.624384760 0.319257520
0.556111240 0.569973220 0.572114130
0.534053230 0.542889030 0.468160640
0.541530210 0.629829650 0.488999610
0.601816840 0.825114980 0.469116710
0.604627370 0.780215160 0.571469580
0.570511480 0.750536270 0.483326230
0.653887360 0.750878910 0.305339490
0.698119640 0.800643220 0.514077720
0.654875540 0.416078210 0.350385050
0.682528170 0.400759760 0.501939010
0.536669990 0.287742540 0.409596520
0.570273900 0.362591490 0.297152530
0.536135800 0.415011210 0.577994810
0.556142630 0.296182360 0.583472350
0.615119520 0.433008480 0.673636210
0.635578690 0.355287720 0.671827080
0.638074680 0.268102290 0.295173900
0.623005280 0.219266520 0.380639920
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)
0.20767251 0.52823549 0.31402567
0.25963541 0.39808167 0.26519188
0.12943894 0.45701704 0.21528180
0.65252207 0.63758697 0.49865317
0.55601836 0.57990676 0.50000293
0.60258646 0.77468935 0.49852376
0.26160152 0.49125615 0.27224281
0.16098821 0.53672360 0.23301527
0.35309096 0.54046957 0.34832404
0.44218959 0.47592984 0.34892033
0.36743527 0.42334474 0.47268266
0.61306069 0.57376777 0.45075183
0.65017307 0.72423373 0.45379932
0.64332433 0.42113988 0.44713570
0.57845218 0.31968197 0.37672306
0.57329397 0.36561705 0.57159841
0.27418934 0.52433986 0.17442475
0.30161137 0.51151510 0.34313624
0.18550460 0.56254247 0.13875127
0.12565676 0.59787390 0.25997814
0.61068266 0.58204648 0.34106557
0.63276794 0.49903126 0.47503097
0.64591521 0.71346398 0.34330403
0.69777495 0.76559931 0.46946949
0.38781950 0.47754662 0.38991497
0.33830298 0.46113668 0.55810448
0.46408829 0.55565864 0.35500881
0.59801406 0.36895543 0.46534322
0.60854265 0.38439147 0.65867941
0.61345675 0.25703828 0.33941225
0.19607161 0.49962264 0.37250195
0.21552382 0.57906586 0.33819020
0.24867685 0.54447171 0.14365003
0.25448596 0.37508562 0.33102166
0.29135451 0.37904333 0.23843436
0.23286793 0.38096716 0.22050031
0.10292479 0.46321352 0.16522644
0.11390227 0.43927048 0.27747028
0.15184967 0.41721270 0.19166895
0.16699376 0.58564727 0.09557036
0.09726407 0.58551540 0.28602350
0.36945809 0.56042976 0.25844258
0.35193620 0.59929589 0.40932973
0.46626153 0.42361019 0.40160753
0.44435374 0.45863072 0.25223459
0.33595683 0.37418181 0.43242387
0.40690096 0.38908538 0.51198000
0.30668756 0.47763390 0.54716508
0.35430083 0.49154742 0.60209674
0.48707919 0.57062931 0.30928228
0.46993033 0.57787463 0.41488439
0.64838924 0.63912588 0.57173327
0.68658524 0.61882553 0.48619474
0.62305069 0.62438476 0.31925752
0.55611124 0.56997322 0.57211413
0.53405323 0.54288903 0.46816064
0.54153021 0.62982965 0.48899961
0.60181684 0.82511498 0.46911671
0.60462737 0.78021516 0.57146958
0.57051148 0.75053627 0.48332623
0.65388736 0.75087891 0.30533949
0.69811964 0.80064322 0.51407772
0.65487554 0.41607821 0.35038505
0.68252817 0.40075976 0.50193901
0.53666999 0.28774254 0.40959652
0.57027390 0.36259149 0.29715253
0.53613580 0.41501121 0.57799481
0.55614263 0.29618236 0.58347235
0.61511952 0.43300848 0.67363621
0.63557869 0.35528772 0.67182708
0.63807468 0.26810229 0.29517390
0.62300528 0.21926652 0.38063992
position of ions in cartesian coordinates (Angst):
6.23017530 10.56470980 4.71038505
7.78906230 7.96163340 3.97787820
3.88316820 9.14034080 3.22922700
19.57566210 12.75173940 7.47979755
16.68055080 11.59813520 7.50004395
18.07759380 15.49378700 7.47785640
7.84804560 9.82512300 4.08364215
4.82964630 10.73447200 3.49522905
10.59272880 10.80939140 5.22486060
13.26568770 9.51859680 5.23380495
11.02305810 8.46689480 7.09023990
18.39182070 11.47535540 6.76127745
19.50519210 14.48467460 6.80698980
19.29972990 8.42279760 6.70703550
17.35356540 6.39363940 5.65084590
17.19881910 7.31234100 8.57397615
8.22568020 10.48679720 2.61637125
9.04834110 10.23030200 5.14704360
5.56513800 11.25084940 2.08126905
3.76970280 11.95747800 3.89967210
18.32047980 11.64092960 5.11598355
18.98303820 9.98062520 7.12546455
19.37745630 14.26927960 5.14956045
20.93324850 15.31198620 7.04204235
11.63458500 9.55093240 5.84872455
10.14908940 9.22273360 8.37156720
13.92264870 11.11317280 5.32513215
17.94042180 7.37910860 6.98014830
18.25627950 7.68782940 9.88019115
18.40370250 5.14076560 5.09118375
5.88214830 9.99245280 5.58752925
6.46571460 11.58131720 5.07285300
7.46030550 10.88943420 2.15475045
7.63457880 7.50171240 4.96532490
8.74063530 7.58086660 3.57651540
6.98603790 7.61934320 3.30750465
3.08774370 9.26427040 2.47839660
3.41706810 8.78540960 4.16205420
4.55549010 8.34425400 2.87503425
5.00981280 11.71294540 1.43355540
2.91792210 11.71030800 4.29035250
11.08374270 11.20859520 3.87663870
10.55808600 11.98591780 6.13994595
13.98784590 8.47220380 6.02411295
13.33061220 9.17261440 3.78351885
10.07870490 7.48363620 6.48635805
12.20702880 7.78170760 7.67970000
9.20062680 9.55267800 8.20747620
10.62902490 9.83094840 9.03145110
14.61237570 11.41258620 4.63923420
14.09790990 11.55749260 6.22326585
19.45167720 12.78251760 8.57599905
20.59755720 12.37651060 7.29292110
18.69152070 12.48769520 4.78886280
16.68333720 11.39946440 8.58171195
16.02159690 10.85778060 7.02240960
16.24590630 12.59659300 7.33499415
18.05450520 16.50229960 7.03675065
18.13882110 15.60430320 8.57204370
17.11534440 15.01072540 7.24989345
19.61662080 15.01757820 4.58009235
20.94358920 16.01286440 7.71116580
19.64626620 8.32156420 5.25577575
20.47584510 8.01519520 7.52908515
16.10009970 5.75485080 6.14394780
17.10821700 7.25182980 4.45728795
16.08407400 8.30022420 8.66992215
16.68427890 5.92364720 8.75208525
18.45358560 8.66016960 10.10454315
19.06736070 7.10575440 10.07740620
19.14224040 5.36204580 4.42760850
18.69015840 4.38533040 5.70959880
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 1421 (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) : 0.1448853E+04 (-0.4419523E+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 = 14194.36714612
-Hartree energ DENC = -19712.56636945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85166402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00199177
eigenvalues EBANDS = -1102.65113173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.85325292 eV
energy without entropy = 1448.85126115 energy(sigma->0) = 1448.85258899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224103E+04 (-0.1148308E+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 = 14194.36714612
-Hartree energ DENC = -19712.56636945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85166402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03524027
eigenvalues EBANDS = -2326.78707111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.75056204 eV
energy without entropy = 224.71532176 energy(sigma->0) = 224.73881528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872087E+03 (-0.5835753E+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 = 14194.36714612
-Hartree energ DENC = -19712.56636945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85166402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02608698
eigenvalues EBANDS = -2913.98664928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.45816943 eV
energy without entropy = -362.48425641 energy(sigma->0) = -362.46686509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7092905E+02 (-0.7069771E+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 = 14194.36714612
-Hartree energ DENC = -19712.56636945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85166402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930527
eigenvalues EBANDS = -2984.92891825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38722010 eV
energy without entropy = -433.42652537 energy(sigma->0) = -433.40032185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590698E+01 (-0.1587983E+01)
number of electron 183.9999987 magnetization
augmentation part 8.2855392 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -19712.56636945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85166402
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03952038
eigenvalues EBANDS = -2986.51983112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97791787 eV
energy without entropy = -435.01743825 energy(sigma->0) = -434.99109133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592876E+02 (-0.1479295E+02)
number of electron 183.9999993 magnetization
augmentation part 6.3927005 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20141.13568230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14943951
PAW double counting = 10122.36447660 -9976.87238405
entropy T*S EENTRO = 0.05058633
eigenvalues EBANDS = -2532.21444964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04916183 eV
energy without entropy = -389.09974816 energy(sigma->0) = -389.06602394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446948E+01 (-0.1360601E+01)
number of electron 183.9999993 magnetization
augmentation part 6.0996988 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20284.17068600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36055016
PAW double counting = 15017.98791248 -14873.21817587
entropy T*S EENTRO = 0.02995078
eigenvalues EBANDS = -2393.20061723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60221396 eV
energy without entropy = -385.63216473 energy(sigma->0) = -385.61219755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475538E+01 (-0.1981537E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1956595 magnetization
Broyden mixing:
rms(total) = 0.42981E+00 rms(broyden)= 0.42974E+00
rms(prec ) = 0.44900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.2740 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20357.15635985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33030969
PAW double counting = 17235.52885318 -17090.96797914
entropy T*S EENTRO = 0.04871405
eigenvalues EBANDS = -2322.51906583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12667618 eV
energy without entropy = -384.17539024 energy(sigma->0) = -384.14291420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5461117E+00 (-0.1026132E+00)
number of electron 183.9999991 magnetization
augmentation part 6.1677633 magnetization
Broyden mixing:
rms(total) = 0.11974E+00 rms(broyden)= 0.11957E+00
rms(prec ) = 0.13929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.3178 1.0544 1.0544 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20440.26576337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52765854
PAW double counting = 18922.67036048 -18778.41739737
entropy T*S EENTRO = 0.03450256
eigenvalues EBANDS = -2242.73877708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58056452 eV
energy without entropy = -383.61506708 energy(sigma->0) = -383.59206538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5513920E-01 (-0.3033704E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1569228 magnetization
Broyden mixing:
rms(total) = 0.11787E+00 rms(broyden)= 0.11768E+00
rms(prec ) = 0.13575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.2820 1.1973 0.9302 0.9302 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20457.57098957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01408683
PAW double counting = 19002.13121462 -18857.85478010
entropy T*S EENTRO = 0.04523577
eigenvalues EBANDS = -2225.89904460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52542533 eV
energy without entropy = -383.57066110 energy(sigma->0) = -383.54050392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2980169E-01 (-0.2303244E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1574331 magnetization
Broyden mixing:
rms(total) = 0.88316E-01 rms(broyden)= 0.88035E-01
rms(prec ) = 0.10527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
2.2503 1.3472 1.0625 1.0625 0.8777 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20464.45318748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10250280
PAW double counting = 18984.18511171 -18839.87588308
entropy T*S EENTRO = 0.05508347
eigenvalues EBANDS = -2219.11810277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49562363 eV
energy without entropy = -383.55070710 energy(sigma->0) = -383.51398479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1872302E-01 (-0.8805913E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1582159 magnetization
Broyden mixing:
rms(total) = 0.10181E+00 rms(broyden)= 0.10153E+00
rms(prec ) = 0.11582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.1667 1.7034 1.0606 1.0606 0.6008 0.6008 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20478.82462487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35629016
PAW double counting = 18984.81159288 -18840.45214066
entropy T*S EENTRO = 0.05467737
eigenvalues EBANDS = -2205.03154720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47690061 eV
energy without entropy = -383.53157798 energy(sigma->0) = -383.49512640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1708318E-01 (-0.1052343E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1542085 magnetization
Broyden mixing:
rms(total) = 0.51062E-01 rms(broyden)= 0.50686E-01
rms(prec ) = 0.64616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.2731 2.2731 1.1104 1.1104 0.8533 0.5591 0.5591 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20486.13772276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49420717
PAW double counting = 18979.93615803 -18835.55949946
entropy T*S EENTRO = 0.05101543
eigenvalues EBANDS = -2197.85282757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45981743 eV
energy without entropy = -383.51083286 energy(sigma->0) = -383.47682257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1387036E-01 (-0.1595473E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1526296 magnetization
Broyden mixing:
rms(total) = 0.24292E-01 rms(broyden)= 0.24220E-01
rms(prec ) = 0.36147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.6752 2.6752 1.0842 1.0842 0.9975 0.9975 0.5303 0.5303 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20504.58361474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79987733
PAW double counting = 18970.48787454 -18826.06706475
entropy T*S EENTRO = 0.05014567
eigenvalues EBANDS = -2179.74201683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44594707 eV
energy without entropy = -383.49609274 energy(sigma->0) = -383.46266230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1133723E-02 (-0.1319298E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1491003 magnetization
Broyden mixing:
rms(total) = 0.16180E-01 rms(broyden)= 0.16168E-01
rms(prec ) = 0.24096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
3.1315 2.5281 1.2039 1.2039 1.0183 0.9125 0.9125 0.5148 0.5148 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20521.83427400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05555077
PAW double counting = 18953.65800981 -18809.21103402
entropy T*S EENTRO = 0.04945641
eigenvalues EBANDS = -2162.77137403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44481335 eV
energy without entropy = -383.49426976 energy(sigma->0) = -383.46129882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8491779E-02 (-0.5358672E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1491821 magnetization
Broyden mixing:
rms(total) = 0.21368E-01 rms(broyden)= 0.21325E-01
rms(prec ) = 0.25873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
3.5625 2.4941 1.3089 1.3089 0.9497 0.9497 1.0906 0.8924 0.5271 0.5271
0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20530.51900590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12488688
PAW double counting = 18933.54741152 -18789.09097602
entropy T*S EENTRO = 0.04989822
eigenvalues EBANDS = -2154.17437154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45330513 eV
energy without entropy = -383.50320335 energy(sigma->0) = -383.46993787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1052543E-01 (-0.2697353E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1486143 magnetization
Broyden mixing:
rms(total) = 0.10083E-01 rms(broyden)= 0.10000E-01
rms(prec ) = 0.13363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
4.6312 2.5241 2.1943 1.1787 1.1787 0.9323 0.9323 0.9664 0.7535 0.5300
0.5300 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20539.19860106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18606423
PAW double counting = 18917.62097773 -18773.15893254
entropy T*S EENTRO = 0.05009348
eigenvalues EBANDS = -2145.57228412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46383056 eV
energy without entropy = -383.51392403 energy(sigma->0) = -383.48052838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9688009E-02 (-0.2772717E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1483451 magnetization
Broyden mixing:
rms(total) = 0.10846E-01 rms(broyden)= 0.10838E-01
rms(prec ) = 0.12334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
4.7536 2.5185 2.2565 1.1503 1.1503 0.8976 0.8976 0.9567 0.8211 0.5325
0.5325 0.3043 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20546.12292782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22430417
PAW double counting = 18908.55608949 -18764.09195191
entropy T*S EENTRO = 0.04976019
eigenvalues EBANDS = -2138.69764440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47351857 eV
energy without entropy = -383.52327876 energy(sigma->0) = -383.49010530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2742474E-02 (-0.6591600E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1487873 magnetization
Broyden mixing:
rms(total) = 0.62986E-02 rms(broyden)= 0.62871E-02
rms(prec ) = 0.76031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
4.7965 2.3980 2.3980 1.1756 1.1756 1.1383 0.9288 0.9288 0.8349 0.3043
0.5230 0.5230 0.5997 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20546.90530171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22453681
PAW double counting = 18909.92827129 -18765.46438403
entropy T*S EENTRO = 0.04998380
eigenvalues EBANDS = -2137.91821892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47626104 eV
energy without entropy = -383.52624484 energy(sigma->0) = -383.49292231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6325436E-02 (-0.3888095E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1483465 magnetization
Broyden mixing:
rms(total) = 0.32755E-02 rms(broyden)= 0.32730E-02
rms(prec ) = 0.46735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
6.1688 2.9411 2.4287 1.4888 1.2935 1.2935 0.9199 0.9199 0.8817 0.8817
0.3043 0.5281 0.5281 0.6201 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20548.05506757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22385229
PAW double counting = 18919.02671999 -18774.56422613
entropy T*S EENTRO = 0.04987329
eigenvalues EBANDS = -2136.77259007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48258648 eV
energy without entropy = -383.53245977 energy(sigma->0) = -383.49921091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7966385E-02 (-0.4975586E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1480513 magnetization
Broyden mixing:
rms(total) = 0.32899E-02 rms(broyden)= 0.32818E-02
rms(prec ) = 0.39224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
6.4352 2.9735 2.3670 1.7501 1.2182 1.2182 0.9905 0.9905 0.8452 0.7944
0.7944 0.3043 0.5289 0.5289 0.5944 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20550.44093122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22183028
PAW double counting = 18924.01969287 -18779.55678284
entropy T*S EENTRO = 0.04997846
eigenvalues EBANDS = -2134.39319213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49055286 eV
energy without entropy = -383.54053132 energy(sigma->0) = -383.50721235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1869437E-02 (-0.9791728E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1481780 magnetization
Broyden mixing:
rms(total) = 0.21787E-02 rms(broyden)= 0.21771E-02
rms(prec ) = 0.26971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
6.8506 3.1363 2.3951 1.4675 1.4675 1.1787 1.1336 1.1336 1.0186 1.0186
0.3043 0.5291 0.5291 0.6767 0.6767 0.7182 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20550.70753577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21833113
PAW double counting = 18922.95494822 -18778.49097398
entropy T*S EENTRO = 0.04994281
eigenvalues EBANDS = -2134.12598642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49242230 eV
energy without entropy = -383.54236511 energy(sigma->0) = -383.50906990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2975394E-02 (-0.1345826E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1480863 magnetization
Broyden mixing:
rms(total) = 0.14700E-02 rms(broyden)= 0.14637E-02
rms(prec ) = 0.18284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
7.5125 3.7537 2.2894 2.2894 1.3670 1.3670 1.1891 1.1891 0.9843 0.9843
0.9275 0.3043 0.5290 0.5290 0.6783 0.6783 0.6946 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.06728292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21452394
PAW double counting = 18923.21406249 -18778.74993064
entropy T*S EENTRO = 0.04997087
eigenvalues EBANDS = -2133.76559313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49539769 eV
energy without entropy = -383.54536856 energy(sigma->0) = -383.51205465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2375160E-02 (-0.1220112E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1481301 magnetization
Broyden mixing:
rms(total) = 0.10554E-02 rms(broyden)= 0.10518E-02
rms(prec ) = 0.12527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
7.8810 4.1693 2.5072 2.5072 1.3281 1.3281 1.2069 1.2069 1.1101 0.9639
0.9639 0.3043 0.8091 0.8091 0.5291 0.5291 0.6855 0.6855 0.5927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.30162121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20913274
PAW double counting = 18924.62249239 -18780.15824689
entropy T*S EENTRO = 0.04993957
eigenvalues EBANDS = -2133.52832116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49777285 eV
energy without entropy = -383.54771242 energy(sigma->0) = -383.51441937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7796305E-03 (-0.2979302E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1480762 magnetization
Broyden mixing:
rms(total) = 0.50166E-03 rms(broyden)= 0.50068E-03
rms(prec ) = 0.63949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
8.1266 4.6726 2.5971 2.5971 1.5276 1.5276 1.1518 1.1518 1.0929 1.0929
0.9738 0.9738 0.3043 0.8162 0.8162 0.6811 0.6811 0.5291 0.5291 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.37090100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20820692
PAW double counting = 18924.29517964 -18779.83082197
entropy T*S EENTRO = 0.04994384
eigenvalues EBANDS = -2133.45901163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49855248 eV
energy without entropy = -383.54849632 energy(sigma->0) = -383.51520043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4917977E-03 (-0.1791141E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1480336 magnetization
Broyden mixing:
rms(total) = 0.32353E-03 rms(broyden)= 0.32247E-03
rms(prec ) = 0.41187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
8.2845 4.9980 2.6261 2.6261 1.5507 1.5507 1.5228 1.1794 1.1794 1.1308
1.1308 0.9181 0.9181 0.3043 0.8015 0.8015 0.5291 0.5291 0.6805 0.6805
0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.39661610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20758777
PAW double counting = 18923.92004332 -18779.45573416
entropy T*S EENTRO = 0.04994283
eigenvalues EBANDS = -2133.43311965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49904428 eV
energy without entropy = -383.54898711 energy(sigma->0) = -383.51569189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2163374E-03 (-0.7772926E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1480337 magnetization
Broyden mixing:
rms(total) = 0.39330E-03 rms(broyden)= 0.39300E-03
rms(prec ) = 0.45018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.4307 5.5021 2.8155 2.8155 2.2155 1.5927 1.5927 1.1475 1.1475 1.2397
1.0459 1.0459 0.9468 0.9468 0.3043 0.7917 0.7917 0.6828 0.6828 0.5291
0.5291 0.5894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.41145925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20749349
PAW double counting = 18923.83162335 -18779.36733104
entropy T*S EENTRO = 0.04993617
eigenvalues EBANDS = -2133.41837506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49926062 eV
energy without entropy = -383.54919679 energy(sigma->0) = -383.51590601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1509017E-03 (-0.5457939E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1480460 magnetization
Broyden mixing:
rms(total) = 0.18177E-03 rms(broyden)= 0.18083E-03
rms(prec ) = 0.20799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
8.5377 5.8594 3.2399 2.5309 2.0737 2.0737 1.3579 1.3579 1.1723 1.1723
1.1500 1.1500 0.9349 0.9349 0.3043 0.9346 0.5291 0.5291 0.6812 0.6812
0.7692 0.7692 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.42695455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20734623
PAW double counting = 18923.86828891 -18779.40408826
entropy T*S EENTRO = 0.04994334
eigenvalues EBANDS = -2133.40279891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49941152 eV
energy without entropy = -383.54935486 energy(sigma->0) = -383.51605930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3413304E-04 (-0.2093062E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1480412 magnetization
Broyden mixing:
rms(total) = 0.17376E-03 rms(broyden)= 0.17351E-03
rms(prec ) = 0.19496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
8.5206 5.9842 3.3137 2.5603 2.0575 2.0575 1.5920 1.5920 1.1661 1.1661
1.2100 1.2100 0.3043 0.9609 0.9609 0.5291 0.5291 0.6826 0.6826 0.8503
0.8503 0.7914 0.7914 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.43767900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20744975
PAW double counting = 18923.88990014 -18779.42573240
entropy T*S EENTRO = 0.04994070
eigenvalues EBANDS = -2133.39217656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49944565 eV
energy without entropy = -383.54938635 energy(sigma->0) = -383.51609255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3269788E-04 (-0.1620193E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1480250 magnetization
Broyden mixing:
rms(total) = 0.12891E-03 rms(broyden)= 0.12872E-03
rms(prec ) = 0.14072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
8.5421 6.3313 3.7187 2.6587 2.3392 1.9891 1.9891 1.1727 1.1727 1.1834
1.1834 1.1546 1.1546 0.9355 0.9355 1.0021 0.3043 0.5291 0.5291 0.6819
0.6819 0.7848 0.7848 0.5900 0.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.45059517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20758126
PAW double counting = 18923.77465334 -18779.31051706
entropy T*S EENTRO = 0.04994482
eigenvalues EBANDS = -2133.37939725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49947835 eV
energy without entropy = -383.54942317 energy(sigma->0) = -383.51612662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1348760E-04 (-0.6930031E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1480241 magnetization
Broyden mixing:
rms(total) = 0.13203E-03 rms(broyden)= 0.13186E-03
rms(prec ) = 0.14134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
8.6166 6.4011 3.7887 2.5404 2.5404 1.8733 1.8733 1.2468 1.2468 1.1753
1.1753 1.1927 1.1927 0.3043 0.9672 0.9672 0.9893 0.5291 0.5291 0.6814
0.6814 0.7686 0.7686 0.7935 0.7935 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.45475047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20755448
PAW double counting = 18923.66849151 -18779.20433689
entropy T*S EENTRO = 0.04994318
eigenvalues EBANDS = -2133.37524537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49949184 eV
energy without entropy = -383.54943502 energy(sigma->0) = -383.51613956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3118294E-05 (-0.2494353E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1480241 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.36714612
-Hartree energ DENC = -20551.45595908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20754843
PAW double counting = 18923.65917870 -18779.19500143
entropy T*S EENTRO = 0.04994279
eigenvalues EBANDS = -2133.37405609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49949495 eV
energy without entropy = -383.54943775 energy(sigma->0) = -383.51614255
--------------------------------------------------------------------------------------------------------
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 -57.5858 2 -57.4228 3 -57.9687 4 -57.6536 5 -57.5698
6 -58.0283 7 -93.0675 8 -93.5239 9 -93.0517 10 -92.7872
11 -92.7732 12 -93.1829 13 -93.5809 14 -93.1342 15 -92.8257
16 -92.7905 17 -79.3677 18 -79.7114 19 -80.4340 20 -80.2459
21 -79.5151 22 -79.8123 23 -80.5038 24 -80.3016 25 -71.9778
26 -72.2232 27 -72.2477 28 -71.9388 29 -72.1545 30 -72.3277
31 -41.7030 32 -41.6082 33 -43.4113 34 -41.2202 35 -41.1750
36 -41.2808 37 -41.7660 38 -41.8006 39 -41.7350 40 -44.7563
41 -44.6885 42 -39.7556 43 -39.7369 44 -39.7017 45 -39.7701
46 -39.7216 47 -39.8009 48 -42.9183 49 -42.9345 50 -42.9116
51 -42.9690 52 -41.7721 53 -41.6851 54 -43.5472 55 -41.3897
56 -41.3296 57 -41.4757 58 -41.8216 59 -41.8518 60 -41.8000
61 -44.8270 62 -44.7437 63 -39.9162 64 -39.8369 65 -39.8481
66 -39.8283 67 -39.7403 68 -39.7988 69 -42.9043 70 -42.9082
71 -43.0366 72 -43.0544
E-fermi : -5.1837 XC(G=0): -1.0349 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0669 2.00000
2 -25.0089 2.00000
3 -24.5195 2.00000
4 -24.4513 2.00000
5 -24.1620 2.00000
6 -24.0617 2.00000
7 -23.6529 2.00000
8 -23.5294 2.00000
9 -20.5173 2.00000
10 -20.5128 2.00000
11 -20.3267 2.00000
12 -20.3216 2.00000
13 -19.5514 2.00000
14 -19.5395 2.00000
15 -17.3016 2.00000
16 -17.2293 2.00000
17 -16.8121 2.00000
18 -16.7011 2.00000
19 -16.4080 2.00000
20 -16.2764 2.00000
21 -13.7171 2.00000
22 -13.5939 2.00000
23 -13.3739 2.00000
24 -13.2311 2.00000
25 -12.8101 2.00000
26 -12.7628 2.00000
27 -12.5674 2.00000
28 -12.5127 2.00000
29 -12.2679 2.00000
30 -12.1381 2.00000
31 -11.7058 2.00000
32 -11.6252 2.00000
33 -11.4447 2.00000
34 -11.3514 2.00000
35 -11.3048 2.00000
36 -11.3024 2.00000
37 -10.5633 2.00000
38 -10.5173 2.00000
39 -10.2491 2.00000
40 -10.1761 2.00000
41 -10.0148 2.00000
42 -9.9246 2.00000
43 -9.8575 2.00000
44 -9.7852 2.00000
45 -9.6594 2.00000
46 -9.6375 2.00000
47 -9.5536 2.00000
48 -9.5049 2.00000
49 -9.4532 2.00000
50 -9.3893 2.00000
51 -9.2807 2.00000
52 -9.1862 2.00000
53 -9.1585 2.00000
54 -9.1006 2.00000
55 -9.0810 2.00000
56 -8.9445 2.00000
57 -8.8075 2.00000
58 -8.7188 2.00000
59 -8.6431 2.00000
60 -8.6339 2.00000
61 -8.4761 2.00000
62 -8.4450 2.00000
63 -8.2255 2.00000
64 -8.1863 2.00000
65 -8.1069 2.00000
66 -8.0730 2.00000
67 -7.9280 2.00000
68 -7.9269 2.00000
69 -7.8636 2.00000
70 -7.7918 2.00000
71 -7.5336 2.00000
72 -7.4672 2.00000
73 -7.4351 2.00000
74 -7.3515 2.00000
75 -7.1975 2.00000
76 -7.1101 2.00000
77 -7.0703 2.00000
78 -7.0389 2.00000
79 -6.8797 2.00000
80 -6.8538 2.00000
81 -6.7726 2.00000
82 -6.7325 2.00000
83 -6.7113 2.00000
84 -6.5657 2.00000
85 -6.0988 2.00000
86 -6.0485 2.00000
87 -5.9534 2.00000
88 -5.8948 2.00001
89 -5.3927 2.05842
90 -5.3880 2.05442
91 -5.3442 1.98144
92 -5.3198 1.90571
93 -0.8344 -0.00000
94 -0.7647 -0.00000
95 -0.3722 -0.00000
96 -0.3232 -0.00000
97 -0.2001 -0.00000
98 -0.1083 -0.00000
99 -0.0521 -0.00000
100 -0.0270 -0.00000
101 0.1464 0.00000
102 0.2462 0.00000
103 0.2865 0.00000
104 0.3412 0.00000
105 0.3809 0.00000
106 0.4062 0.00000
107 0.5203 0.00000
108 0.5284 0.00000
109 0.5536 0.00000
110 0.6086 0.00000
111 0.6453 0.00000
112 0.6640 0.00000
113 0.6748 0.00000
114 0.7024 0.00000
115 0.7494 0.00000
116 0.7707 0.00000
117 0.8039 0.00000
118 0.8189 0.00000
119 0.8358 0.00000
120 0.8512 0.00000
121 0.9067 0.00000
122 0.9208 0.00000
123 0.9270 0.00000
124 1.0473 0.00000
125 1.0541 0.00000
126 1.0812 0.00000
127 1.0970 0.00000
128 1.1148 0.00000
129 1.1574 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 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 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -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
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.44816 3841.14410 5329.76198 626.18474 -454.64987 1362.04552
Hartree 7007.63213 5973.18835 7570.64241 526.95825 -382.13436 1314.55965
E(xc) -723.83399 -724.09909 -723.90311 0.27793 -0.29708 -0.07845
Local -14022.72759-11803.35655-14867.61909 -1145.22875 815.09476 -2678.48331
n-local -65.30383 -62.96146 -64.65905 -0.03534 -0.29686 -1.36434
augment 10.96336 10.20324 10.07375 -0.36036 1.46492 -0.05233
Kinetic 2746.12261 2742.12060 2721.81748 -7.57109 20.75969 3.44974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9364055 -10.9980676 -11.1228803 0.2253730 -0.0587995 0.0764786
in kB -1.9468957 -1.9578727 -1.9800919 0.0401208 -0.0104675 0.0136147
external PRESSURE = -1.9616201 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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0.552E+02 0.183E+03 0.276E+02 -.548E+02 -.179E+03 -.274E+02 -.312E+00 -.304E+01 -.262E+00 0.910E-04 -.400E-04 0.863E-04
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0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 0.298E-03 -.114E-03 0.592E-04
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0.145E+02 -.408E+01 -.813E+02 -.145E+02 0.309E+01 0.866E+02 0.384E-01 0.100E+01 -.529E+01 0.622E-07 0.197E-04 0.128E-04
0.416E+02 0.249E+02 0.518E+01 -.448E+02 -.285E+02 -.752E+01 0.325E+01 0.367E+01 0.235E+01 0.968E-04 0.310E-04 0.113E-03
0.403E+02 -.653E+02 -.103E+02 -.425E+02 0.701E+02 0.951E+01 0.213E+01 -.481E+01 0.783E+00 0.418E-04 -.204E-04 0.697E-04
0.111E+02 -.819E+02 0.139E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.436E-05 0.468E-04 -.282E-05
0.425E+01 -.354E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.228E+00 -.558E+00 -.532E+01 0.349E-06 0.739E-06 0.134E-03
0.620E+02 -.147E+02 -.419E+00 -.668E+02 0.124E+02 -.684E+00 0.474E+01 0.232E+01 0.111E+01 -.640E-04 -.313E-04 0.168E-04
-.354E+02 -.889E+02 0.867E+02 0.374E+02 0.952E+02 -.918E+02 -.204E+01 -.628E+01 0.504E+01 0.262E-04 0.209E-04 -.760E-04
-.371E+02 -.903E+02 -.711E+02 0.375E+02 0.963E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 -.123E-04 0.365E-04 0.831E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.726E+00 0.157E+00 0.298E+01 0.297E-04 -.219E-04 -.127E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.178E-04 -.125E-04 -.301E-04
0.374E+02 0.437E+02 -.230E+00 -.400E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.983E+00 0.230E-04 -.394E-04 -.240E-04
0.705E+01 0.132E+01 0.522E+02 -.759E+01 0.468E+00 -.547E+02 0.539E+00 -.179E+01 0.249E+01 0.343E-04 -.643E-04 -.713E-05
0.374E+02 -.279E+01 -.277E+02 -.398E+02 0.480E+01 0.279E+02 0.232E+01 -.202E+01 -.201E+00 -.320E-04 -.126E-04 0.165E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.397E+00 -.122E-04 -.297E-04 -.380E-04
-.282E+02 -.579E+02 -.550E+02 0.295E+02 0.648E+02 0.567E+02 -.132E+01 -.686E+01 -.167E+01 0.150E-04 0.692E-04 0.700E-05
-.756E+02 0.572E+02 -.448E+02 0.813E+02 -.613E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 0.619E-04 -.428E-04 -.202E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.478E+01 -.103E-03 -.104E-04 0.108E-03
-.350E+02 0.831E+02 -.331E+02 0.370E+02 -.886E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 -.478E-04 0.138E-03 -.818E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.319E+02 -.284E-12 0.853E-13 -.163E-12 -.395E+02 0.588E+02 0.320E+02 -.154E-03 -.444E-02 0.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23018 10.56471 4.71039 0.006733 -0.001198 -0.001524
7.78906 7.96163 3.97788 -0.002001 -0.005338 0.004413
3.88317 9.14034 3.22923 -0.000461 0.000601 -0.001550
19.57566 12.75174 7.47980 0.009367 0.010436 -0.000997
16.68055 11.59814 7.50004 0.014434 0.000472 0.014336
18.07759 15.49379 7.47786 -0.000570 0.001633 -0.000728
7.84805 9.82512 4.08364 0.001842 -0.004038 -0.006509
4.82965 10.73447 3.49523 0.000221 -0.001572 0.003003
10.59273 10.80939 5.22486 -0.011049 -0.007386 -0.005323
13.26569 9.51860 5.23380 0.002811 -0.006700 0.000265
11.02306 8.46689 7.09024 -0.001778 -0.004812 0.005150
18.39182 11.47536 6.76128 0.010600 -0.000475 0.005477
19.50519 14.48467 6.80699 -0.004872 -0.000671 -0.005046
19.29973 8.42280 6.70704 0.018969 0.005967 0.017855
17.35357 6.39364 5.65085 -0.011090 0.040021 0.015058
17.19882 7.31234 8.57398 0.035378 0.004475 0.084367
8.22568 10.48680 2.61637 -0.002198 -0.011743 -0.008985
9.04834 10.23030 5.14704 0.000752 0.000637 -0.002273
5.56514 11.25085 2.08127 0.000080 0.000726 -0.001416
3.76970 11.95748 3.89967 0.003673 -0.001558 0.004262
18.32048 11.64093 5.11598 -0.011717 0.005782 0.011767
18.98304 9.98063 7.12546 0.007462 0.005516 -0.004842
19.37746 14.26928 5.14956 0.013787 -0.001468 0.001246
20.93325 15.31199 7.04204 0.008173 0.005321 -0.000239
11.63458 9.55093 5.84872 -0.008230 -0.002204 0.006363
10.14909 9.22273 8.37157 -0.002533 0.000209 0.000062
13.92265 11.11317 5.32513 -0.015792 0.012483 -0.018722
17.94042 7.37911 6.98015 -0.005954 -0.019854 -0.059999
18.25628 7.68783 9.88019 -0.013946 -0.002921 -0.019743
18.40370 5.14077 5.09118 0.000783 -0.009196 -0.006891
5.88215 9.99245 5.58753 -0.002125 0.000856 0.000369
6.46571 11.58132 5.07285 0.000960 0.002689 -0.003499
7.46031 10.88943 2.15475 -0.000484 0.000086 -0.002576
7.63458 7.50171 4.96532 -0.004433 -0.005821 0.004874
8.74064 7.58087 3.57652 -0.001697 -0.001010 0.001113
6.98604 7.61934 3.30750 -0.003955 0.002395 -0.000883
3.08774 9.26427 2.47840 -0.000580 0.002579 -0.001273
3.41707 8.78541 4.16205 -0.001962 0.004019 -0.002390
4.55549 8.34425 2.87503 -0.003799 -0.001692 -0.000557
5.00981 11.71295 1.43356 -0.002164 0.002182 -0.000498
2.91792 11.71031 4.29035 0.002430 -0.003588 0.000265
11.08374 11.20860 3.87664 0.005558 0.006037 -0.000995
10.55809 11.98592 6.13995 0.000016 0.009335 0.010515
13.98785 8.47220 6.02411 -0.001579 0.000111 -0.006362
13.33061 9.17261 3.78352 -0.006499 -0.014822 -0.020972
10.07870 7.48364 6.48636 0.001712 0.000991 -0.002742
12.20703 7.78171 7.67970 -0.000090 -0.000075 -0.003374
9.20063 9.55268 8.20748 -0.002695 -0.002873 -0.003862
10.62902 9.83095 9.03145 -0.002704 0.001135 -0.001445
14.61238 11.41259 4.63923 0.003499 -0.009156 -0.019930
14.09791 11.55749 6.22327 -0.033318 0.001804 -0.003868
19.45168 12.78252 8.57600 0.001953 -0.000458 -0.001186
20.59756 12.37651 7.29292 0.009259 0.005692 -0.001128
18.69152 12.48770 4.78886 -0.002701 -0.003245 -0.000477
16.68334 11.39946 8.58171 0.009943 0.008365 0.021225
16.02160 10.85778 7.02241 0.024618 -0.014429 0.015225
16.24591 12.59659 7.33499 0.005064 -0.001468 0.007017
18.05451 16.50230 7.03675 0.001034 0.000553 0.000672
18.13882 15.60430 8.57204 0.001183 0.002571 -0.002062
17.11534 15.01073 7.24989 0.002128 0.002197 0.002093
19.61662 15.01758 4.58009 0.002041 -0.000521 -0.000988
20.94359 16.01286 7.71117 -0.000085 0.005666 0.003452
19.64627 8.32156 5.25578 -0.003820 0.001184 0.003153
20.47585 8.01520 7.52909 -0.002440 0.003091 -0.002590
16.10010 5.75485 6.14395 -0.001190 0.001662 0.001583
17.10822 7.25183 4.45729 0.000968 -0.003333 0.008393
16.08407 8.30022 8.66992 -0.012187 -0.000248 0.000532
16.68428 5.92365 8.75209 0.000014 -0.005446 -0.004246
18.45359 8.66017 10.10454 -0.005342 -0.016846 -0.007920
19.06736 7.10575 10.07741 -0.015757 0.014081 -0.004731
19.14224 5.36205 4.42761 -0.000652 0.002582 -0.008713
18.69016 4.38533 5.70960 -0.002996 -0.009979 -0.000050
-----------------------------------------------------------------------------------
total drift: 0.022571 -0.043925 0.013581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4994949549 eV
energy without entropy= -383.5494377476 energy(sigma->0) = -383.51614255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.984 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.239 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 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 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 735.733
User time (sec): 663.377
System time (sec): 72.356
Elapsed time (sec): 737.268
Maximum memory used (kb): 1307564.
Average memory used (kb): N/A
Minor page faults: 385114
Major page faults: 0
Voluntary context switches: 13162