./iterations/neb0_image03_iter21_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 02:35:57
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 35 1.10 36 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- 56 1.10 55 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 1.65 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 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.77
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 1.65
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- 49 1.02 48 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 1.75 16 1.77
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 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 0.585 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)
0.207699420 0.528232710 0.314022150
0.259637040 0.398056830 0.265238790
0.129444890 0.457016550 0.215285220
0.652545620 0.637642300 0.498630390
0.556081390 0.579930030 0.500130950
0.602576410 0.774700140 0.498505140
0.261618850 0.491236340 0.272235540
0.161005240 0.536708970 0.233043390
0.353086270 0.540435590 0.348331130
0.442185490 0.475883420 0.348909350
0.367440820 0.423337880 0.472722590
0.613089960 0.573784250 0.450770510
0.650151400 0.724235790 0.453747470
0.643362640 0.421170910 0.447195620
0.578434560 0.319800790 0.376765200
0.573324420 0.365617090 0.571876800
0.274176590 0.524245720 0.174371500
0.301625320 0.511512800 0.343111350
0.185519430 0.562545850 0.138752120
0.125682940 0.597855350 0.260041840
0.610617430 0.582086220 0.341126450
0.632803300 0.499062600 0.475007790
0.645974580 0.713455340 0.343285620
0.697788600 0.765628890 0.469446000
0.387803610 0.477537750 0.389978060
0.338301410 0.461125810 0.558130800
0.464012000 0.555707210 0.354832550
0.598000090 0.368901920 0.465111700
0.608501690 0.384386850 0.658547360
0.613429940 0.257004190 0.339348220
0.196076230 0.499623210 0.372510810
0.215543920 0.579078520 0.338168990
0.248687900 0.544474170 0.143632880
0.254479300 0.375045640 0.331057700
0.291352310 0.379027140 0.238471550
0.232862380 0.380977670 0.220516270
0.102931380 0.463233270 0.165228260
0.113901960 0.439293580 0.277471680
0.151844320 0.417201590 0.191682370
0.166994240 0.585655950 0.095592760
0.097285460 0.585490400 0.286044150
0.369483460 0.560462000 0.258479970
0.351944740 0.599337030 0.409411290
0.466263990 0.423614800 0.401563550
0.444341420 0.458541730 0.252106210
0.335974800 0.374183520 0.432419240
0.406913830 0.389075190 0.511967660
0.306689020 0.477617320 0.547153920
0.354290500 0.491550940 0.602087720
0.487095160 0.570573170 0.309194370
0.469796910 0.577883900 0.414788770
0.648389840 0.639126500 0.571706930
0.686610720 0.618872200 0.486168700
0.623028760 0.624365710 0.319235260
0.556137130 0.570031830 0.572306520
0.534177220 0.542803660 0.468291290
0.541546930 0.629805380 0.489048580
0.601808040 0.825122360 0.469098660
0.604619280 0.780234710 0.571447310
0.570510030 0.750557670 0.483328260
0.653885690 0.750878440 0.305306940
0.698108880 0.800682400 0.514088050
0.654853320 0.416090840 0.350400480
0.682516000 0.400782720 0.501929880
0.536651970 0.287767930 0.409599450
0.570262910 0.362586200 0.297195850
0.536090730 0.415000590 0.578031500
0.556143300 0.296147580 0.583464260
0.615094470 0.432974990 0.673595720
0.635551730 0.355330030 0.671821790
0.638047090 0.268119690 0.295103100
0.622969240 0.219234660 0.380587870
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)
0.20769942 0.52823271 0.31402215
0.25963704 0.39805683 0.26523879
0.12944489 0.45701655 0.21528522
0.65254562 0.63764230 0.49863039
0.55608139 0.57993003 0.50013095
0.60257641 0.77470014 0.49850514
0.26161885 0.49123634 0.27223554
0.16100524 0.53670897 0.23304339
0.35308627 0.54043559 0.34833113
0.44218549 0.47588342 0.34890935
0.36744082 0.42333788 0.47272259
0.61308996 0.57378425 0.45077051
0.65015140 0.72423579 0.45374747
0.64336264 0.42117091 0.44719562
0.57843456 0.31980079 0.37676520
0.57332442 0.36561709 0.57187680
0.27417659 0.52424572 0.17437150
0.30162532 0.51151280 0.34311135
0.18551943 0.56254585 0.13875212
0.12568294 0.59785535 0.26004184
0.61061743 0.58208622 0.34112645
0.63280330 0.49906260 0.47500779
0.64597458 0.71345534 0.34328562
0.69778860 0.76562889 0.46944600
0.38780361 0.47753775 0.38997806
0.33830141 0.46112581 0.55813080
0.46401200 0.55570721 0.35483255
0.59800009 0.36890192 0.46511170
0.60850169 0.38438685 0.65854736
0.61342994 0.25700419 0.33934822
0.19607623 0.49962321 0.37251081
0.21554392 0.57907852 0.33816899
0.24868790 0.54447417 0.14363288
0.25447930 0.37504564 0.33105770
0.29135231 0.37902714 0.23847155
0.23286238 0.38097767 0.22051627
0.10293138 0.46323327 0.16522826
0.11390196 0.43929358 0.27747168
0.15184432 0.41720159 0.19168237
0.16699424 0.58565595 0.09559276
0.09728546 0.58549040 0.28604415
0.36948346 0.56046200 0.25847997
0.35194474 0.59933703 0.40941129
0.46626399 0.42361480 0.40156355
0.44434142 0.45854173 0.25210621
0.33597480 0.37418352 0.43241924
0.40691383 0.38907519 0.51196766
0.30668902 0.47761732 0.54715392
0.35429050 0.49155094 0.60208772
0.48709516 0.57057317 0.30919437
0.46979691 0.57788390 0.41478877
0.64838984 0.63912650 0.57170693
0.68661072 0.61887220 0.48616870
0.62302876 0.62436571 0.31923526
0.55613713 0.57003183 0.57230652
0.53417722 0.54280366 0.46829129
0.54154693 0.62980538 0.48904858
0.60180804 0.82512236 0.46909866
0.60461928 0.78023471 0.57144731
0.57051003 0.75055767 0.48332826
0.65388569 0.75087844 0.30530694
0.69810888 0.80068240 0.51408805
0.65485332 0.41609084 0.35040048
0.68251600 0.40078272 0.50192988
0.53665197 0.28776793 0.40959945
0.57026291 0.36258620 0.29719585
0.53609073 0.41500059 0.57803150
0.55614330 0.29614758 0.58346426
0.61509447 0.43297499 0.67359572
0.63555173 0.35533003 0.67182179
0.63804709 0.26811969 0.29510310
0.62296924 0.21923466 0.38058787
position of ions in cartesian coordinates (Angst):
6.23098260 10.56465420 4.71033225
7.78911120 7.96113660 3.97858185
3.88334670 9.14033100 3.22927830
19.57636860 12.75284600 7.47945585
16.68244170 11.59860060 7.50196425
18.07729230 15.49400280 7.47757710
7.84856550 9.82472680 4.08353310
4.83015720 10.73417940 3.49565085
10.59258810 10.80871180 5.22496695
13.26556470 9.51766840 5.23364025
11.02322460 8.46675760 7.09083885
18.39269880 11.47568500 6.76155765
19.50454200 14.48471580 6.80621205
19.30087920 8.42341820 6.70793430
17.35303680 6.39601580 5.65147800
17.19973260 7.31234180 8.57815200
8.22529770 10.48491440 2.61557250
9.04875960 10.23025600 5.14667025
5.56558290 11.25091700 2.08128180
3.77048820 11.95710700 3.90062760
18.31852290 11.64172440 5.11689675
18.98409900 9.98125200 7.12511685
19.37923740 14.26910680 5.14928430
20.93365800 15.31257780 7.04169000
11.63410830 9.55075500 5.84967090
10.14904230 9.22251620 8.37196200
13.92036000 11.11414420 5.32248825
17.94000270 7.37803840 6.97667550
18.25505070 7.68773700 9.87821040
18.40289820 5.14008380 5.09022330
5.88228690 9.99246420 5.58766215
6.46631760 11.58157040 5.07253485
7.46063700 10.88948340 2.15449320
7.63437900 7.50091280 4.96586550
8.74056930 7.58054280 3.57707325
6.98587140 7.61955340 3.30774405
3.08794140 9.26466540 2.47842390
3.41705880 8.78587160 4.16207520
4.55532960 8.34403180 2.87523555
5.00982720 11.71311900 1.43389140
2.91856380 11.70980800 4.29066225
11.08450380 11.20924000 3.87719955
10.55834220 11.98674060 6.14116935
13.98791970 8.47229600 6.02345325
13.33024260 9.17083460 3.78159315
10.07924400 7.48367040 6.48628860
12.20741490 7.78150380 7.67951490
9.20067060 9.55234640 8.20730880
10.62871500 9.83101880 9.03131580
14.61285480 11.41146340 4.63791555
14.09390730 11.55767800 6.22183155
19.45169520 12.78253000 8.57560395
20.59832160 12.37744400 7.29253050
18.69086280 12.48731420 4.78852890
16.68411390 11.40063660 8.58459780
16.02531660 10.85607320 7.02436935
16.24640790 12.59610760 7.33572870
18.05424120 16.50244720 7.03647990
18.13857840 15.60469420 8.57170965
17.11530090 15.01115340 7.24992390
19.61657070 15.01756880 4.57960410
20.94326640 16.01364800 7.71132075
19.64559960 8.32181680 5.25600720
20.47548000 8.01565440 7.52894820
16.09955910 5.75535860 6.14399175
17.10788730 7.25172400 4.45793775
16.08272190 8.30001180 8.67047250
16.68429900 5.92295160 8.75196390
18.45283410 8.65949980 10.10393580
19.06655190 7.10660060 10.07732685
19.14141270 5.36239380 4.42654650
18.68907720 4.38469320 5.70881805
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1422 (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) : 0.1448829E+04 (-0.4419510E+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 = 14193.72265178
-Hartree energ DENC = -19711.94451823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84853241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00126447
eigenvalues EBANDS = -1102.64882681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.82905580 eV
energy without entropy = 1448.82779133 energy(sigma->0) = 1448.82863431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224074E+04 (-0.1148309E+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 = 14193.72265178
-Hartree energ DENC = -19711.94451823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84853241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03321576
eigenvalues EBANDS = -2326.75450633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.75532758 eV
energy without entropy = 224.72211182 energy(sigma->0) = 224.74425566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871931E+03 (-0.5835183E+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 = 14193.72265178
-Hartree energ DENC = -19711.94451823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84853241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02480091
eigenvalues EBANDS = -2913.93916602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.43774697 eV
energy without entropy = -362.46254788 energy(sigma->0) = -362.44601394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094499E+02 (-0.7071139E+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 = 14193.72265178
-Hartree energ DENC = -19711.94451823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84853241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923035
eigenvalues EBANDS = -2984.89858771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38273922 eV
energy without entropy = -433.42196957 energy(sigma->0) = -433.39581600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590985E+01 (-0.1588278E+01)
number of electron 183.9999996 magnetization
augmentation part 8.2853037 magnetization
Broyden mixing:
rms(total) = 0.42608E+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 = 14193.72265178
-Hartree energ DENC = -19711.94451823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84853241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943163
eigenvalues EBANDS = -2986.48977357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97372379 eV
energy without entropy = -435.01315542 energy(sigma->0) = -434.98686767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592244E+02 (-0.1479252E+02)
number of electron 184.0000001 magnetization
augmentation part 6.3925481 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20140.48529397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14506805
PAW double counting = 10122.92054587 -9977.42861092
entropy T*S EENTRO = 0.04900434
eigenvalues EBANDS = -2532.21635582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05128507 eV
energy without entropy = -389.10028941 energy(sigma->0) = -389.06761985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444449E+01 (-0.1381394E+01)
number of electron 184.0000000 magnetization
augmentation part 6.0993747 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20283.54095675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35532026
PAW double counting = 15018.82137114 -14874.05172201
entropy T*S EENTRO = 0.02693859
eigenvalues EBANDS = -2393.18214497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60683637 eV
energy without entropy = -385.63377496 energy(sigma->0) = -385.61581590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467482E+01 (-0.2214244E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1960128 magnetization
Broyden mixing:
rms(total) = 0.43499E+00 rms(broyden)= 0.43492E+00
rms(prec ) = 0.45442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.2707 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20356.46048868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31386879
PAW double counting = 17231.40652995 -17086.84505038
entropy T*S EENTRO = 0.03634719
eigenvalues EBANDS = -2322.55491883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13935458 eV
energy without entropy = -384.17570177 energy(sigma->0) = -384.15147031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5416543E+00 (-0.1707533E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1685337 magnetization
Broyden mixing:
rms(total) = 0.13392E+00 rms(broyden)= 0.13378E+00
rms(prec ) = 0.15210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.2876 1.0981 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20439.23399447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50903429
PAW double counting = 18923.46241689 -18779.21026204
entropy T*S EENTRO = 0.01978147
eigenvalues EBANDS = -2243.10903377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59770025 eV
energy without entropy = -383.61748172 energy(sigma->0) = -383.60429407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7826936E-01 (-0.1906181E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1601778 magnetization
Broyden mixing:
rms(total) = 0.92671E-01 rms(broyden)= 0.92583E-01
rms(prec ) = 0.10928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.2999 1.1415 1.0017 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20455.99635575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94226713
PAW double counting = 18985.42633826 -18841.14405916
entropy T*S EENTRO = 0.03444229
eigenvalues EBANDS = -2226.74642103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51943089 eV
energy without entropy = -383.55387318 energy(sigma->0) = -383.53091165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2774330E-01 (-0.1454214E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1554240 magnetization
Broyden mixing:
rms(total) = 0.86825E-01 rms(broyden)= 0.86705E-01
rms(prec ) = 0.10394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.2199 1.3948 1.1201 1.1201 0.8830 0.4657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20468.20104405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19930600
PAW double counting = 19007.21418968 -18862.89655370
entropy T*S EENTRO = 0.04233051
eigenvalues EBANDS = -2214.81427339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49168759 eV
energy without entropy = -383.53401810 energy(sigma->0) = -383.50579776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7954911E-02 (-0.3306526E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1587905 magnetization
Broyden mixing:
rms(total) = 0.89719E-01 rms(broyden)= 0.89506E-01
rms(prec ) = 0.10237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.1163 1.7895 1.0578 1.0578 0.7590 0.7590 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20481.54718242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39774681
PAW double counting = 18986.37316297 -18842.00550980
entropy T*S EENTRO = 0.03823178
eigenvalues EBANDS = -2201.70453940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48373268 eV
energy without entropy = -383.52196446 energy(sigma->0) = -383.49647660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1721423E-01 (-0.1546906E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1539033 magnetization
Broyden mixing:
rms(total) = 0.73399E-01 rms(broyden)= 0.73132E-01
rms(prec ) = 0.85997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.0530 2.0530 1.0883 1.0883 0.8468 0.8468 0.4134 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20489.58435970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55106584
PAW double counting = 18983.35134971 -18838.96862272
entropy T*S EENTRO = 0.04300439
eigenvalues EBANDS = -2193.82331334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46651845 eV
energy without entropy = -383.50952284 energy(sigma->0) = -383.48085324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1139630E-01 (-0.8145653E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1534653 magnetization
Broyden mixing:
rms(total) = 0.57378E-01 rms(broyden)= 0.57236E-01
rms(prec ) = 0.67852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
2.5596 2.5596 1.0676 1.0676 0.9888 0.9888 0.7087 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20499.56246259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71270169
PAW double counting = 18979.19122379 -18834.78599180
entropy T*S EENTRO = 0.04250859
eigenvalues EBANDS = -2184.01745920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45512215 eV
energy without entropy = -383.49763073 energy(sigma->0) = -383.46929168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5554604E-02 (-0.2332644E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1509097 magnetization
Broyden mixing:
rms(total) = 0.45123E-01 rms(broyden)= 0.44899E-01
rms(prec ) = 0.52615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.9580 2.5725 0.9451 0.9451 1.0913 1.0913 1.0158 0.4574 0.4574 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20518.09565288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97528749
PAW double counting = 18946.79909894 -18802.35212981
entropy T*S EENTRO = 0.04129222
eigenvalues EBANDS = -2165.78182087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44956754 eV
energy without entropy = -383.49085976 energy(sigma->0) = -383.46333161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1247226E-02 (-0.2562109E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1501057 magnetization
Broyden mixing:
rms(total) = 0.19167E-01 rms(broyden)= 0.19089E-01
rms(prec ) = 0.24794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
3.1964 2.5313 0.9524 0.9524 1.1000 1.1000 0.9213 0.9213 0.4764 0.4764
0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20525.94298303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08423113
PAW double counting = 18943.13004648 -18798.67556780
entropy T*S EENTRO = 0.04061314
eigenvalues EBANDS = -2158.05151206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45081477 eV
energy without entropy = -383.49142790 energy(sigma->0) = -383.46435248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6930278E-02 (-0.2837474E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1489776 magnetization
Broyden mixing:
rms(total) = 0.16300E-01 rms(broyden)= 0.16296E-01
rms(prec ) = 0.20969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
3.6566 2.4648 1.0307 1.0307 1.2380 1.2380 1.1197 0.9134 0.9134 0.4654
0.4654 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20531.58735460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13014477
PAW double counting = 18932.77792851 -18788.31966231
entropy T*S EENTRO = 0.04065106
eigenvalues EBANDS = -2152.46380985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45774505 eV
energy without entropy = -383.49839611 energy(sigma->0) = -383.47129540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1112138E-01 (-0.2887535E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1483232 magnetization
Broyden mixing:
rms(total) = 0.81490E-02 rms(broyden)= 0.80837E-02
rms(prec ) = 0.11365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
4.4505 2.5141 2.1505 0.9897 0.9897 0.9890 0.9890 1.0899 1.0899 0.9497
0.4647 0.4647 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20539.94953549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19191598
PAW double counting = 18923.19232594 -18778.73157054
entropy T*S EENTRO = 0.04067094
eigenvalues EBANDS = -2144.17703063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46886642 eV
energy without entropy = -383.50953737 energy(sigma->0) = -383.48242340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1121542E-01 (-0.2215799E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1483391 magnetization
Broyden mixing:
rms(total) = 0.65650E-02 rms(broyden)= 0.65579E-02
rms(prec ) = 0.79638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
5.3220 2.6509 2.4196 1.0410 1.0410 1.1931 1.0094 1.0094 1.0415 1.0415
0.7517 0.4648 0.4648 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20546.50309095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21837300
PAW double counting = 18914.24794951 -18769.78558927
entropy T*S EENTRO = 0.04065438
eigenvalues EBANDS = -2137.66273588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48008184 eV
energy without entropy = -383.52073622 energy(sigma->0) = -383.49363330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6589782E-02 (-0.9421730E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1483813 magnetization
Broyden mixing:
rms(total) = 0.53585E-02 rms(broyden)= 0.53475E-02
rms(prec ) = 0.61492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
5.7437 2.6420 2.5067 1.0841 1.0841 1.0913 1.0308 1.0308 0.9188 0.9188
0.8826 0.8826 0.4650 0.4650 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20548.85739923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22215058
PAW double counting = 18914.99340987 -18770.53082312
entropy T*S EENTRO = 0.04060863
eigenvalues EBANDS = -2135.31897573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48667162 eV
energy without entropy = -383.52728026 energy(sigma->0) = -383.50020783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2650904E-02 (-0.1411826E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1481154 magnetization
Broyden mixing:
rms(total) = 0.51844E-02 rms(broyden)= 0.51823E-02
rms(prec ) = 0.58962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
6.1765 2.9446 2.5363 1.4780 1.4780 1.0410 1.0410 1.2265 0.9509 0.9509
0.9347 0.9347 0.7993 0.4649 0.4649 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20549.54761878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22328897
PAW double counting = 18918.02879194 -18773.56606368
entropy T*S EENTRO = 0.04055236
eigenvalues EBANDS = -2134.63263071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48932253 eV
energy without entropy = -383.52987488 energy(sigma->0) = -383.50283998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6963205E-02 (-0.5777930E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1483878 magnetization
Broyden mixing:
rms(total) = 0.30399E-02 rms(broyden)= 0.30260E-02
rms(prec ) = 0.35035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
7.0922 3.3120 2.2970 2.2272 1.1499 1.1499 1.0025 1.0025 1.0222 1.0222
0.9316 0.9316 0.8998 0.8338 0.4649 0.4649 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20550.41392202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21106699
PAW double counting = 18927.15707182 -18782.69316508
entropy T*S EENTRO = 0.04048023
eigenvalues EBANDS = -2133.76217506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49628573 eV
energy without entropy = -383.53676597 energy(sigma->0) = -383.50977914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1932169E-02 (-0.9826145E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1482783 magnetization
Broyden mixing:
rms(total) = 0.26957E-02 rms(broyden)= 0.26932E-02
rms(prec ) = 0.29770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
7.1735 3.2673 2.2592 2.2592 1.0047 1.0047 1.1090 1.1090 1.1835 1.1835
0.9549 0.9549 0.8443 0.8161 0.8161 0.4649 0.4649 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20550.79756709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20848675
PAW double counting = 18927.53794283 -18783.07358885
entropy T*S EENTRO = 0.04045870
eigenvalues EBANDS = -2133.37830761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49821790 eV
energy without entropy = -383.53867660 energy(sigma->0) = -383.51170413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6150891E-03 (-0.4356213E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1481265 magnetization
Broyden mixing:
rms(total) = 0.14113E-02 rms(broyden)= 0.14048E-02
rms(prec ) = 0.16679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
7.3721 3.6482 2.1945 2.1945 1.0445 1.0445 1.3023 1.3023 1.1735 1.1735
0.9501 0.9501 1.0970 0.8943 0.8943 0.8529 0.4649 0.4649 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20550.83874338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20718960
PAW double counting = 18925.91735739 -18781.45286950
entropy T*S EENTRO = 0.04044386
eigenvalues EBANDS = -2133.33656833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49883299 eV
energy without entropy = -383.53927685 energy(sigma->0) = -383.51231428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1312460E-02 (-0.4765461E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1481274 magnetization
Broyden mixing:
rms(total) = 0.58740E-03 rms(broyden)= 0.58524E-03
rms(prec ) = 0.79092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6294
7.9667 4.3931 2.5553 2.5553 1.5014 1.5014 1.0014 1.0014 1.0219 1.0219
0.9811 0.9811 1.1083 0.9646 0.9646 0.8627 0.8627 0.4649 0.4649 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20550.94243661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20480443
PAW double counting = 18925.99618091 -18781.53201868
entropy T*S EENTRO = 0.04041923
eigenvalues EBANDS = -2133.23145210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50014545 eV
energy without entropy = -383.54056468 energy(sigma->0) = -383.51361853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9843746E-03 (-0.5212297E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1481241 magnetization
Broyden mixing:
rms(total) = 0.51814E-03 rms(broyden)= 0.51762E-03
rms(prec ) = 0.60923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
8.1120 4.8988 2.5490 2.5490 1.5765 1.5765 1.0112 1.0112 1.0784 1.0784
1.1634 1.1634 0.9562 0.9562 1.0196 0.8806 0.8350 0.8350 0.4649 0.4649
0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.04195699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20335294
PAW double counting = 18925.47304898 -18781.00875318
entropy T*S EENTRO = 0.04039606
eigenvalues EBANDS = -2133.13157501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50112983 eV
energy without entropy = -383.54152588 energy(sigma->0) = -383.51459518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2078182E-03 (-0.5404346E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1480734 magnetization
Broyden mixing:
rms(total) = 0.38106E-03 rms(broyden)= 0.38092E-03
rms(prec ) = 0.45338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
8.3572 5.1414 2.6195 2.6195 1.7198 1.7198 1.0129 1.0129 1.2727 1.2727
1.0924 1.0924 0.9574 0.9574 0.4649 0.4649 0.4126 0.9886 0.8733 0.8733
0.8271 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.06194021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20341792
PAW double counting = 18925.86961153 -18781.40550524
entropy T*S EENTRO = 0.04038005
eigenvalues EBANDS = -2133.11165907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50133764 eV
energy without entropy = -383.54171770 energy(sigma->0) = -383.51479766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1775604E-03 (-0.6023509E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1480441 magnetization
Broyden mixing:
rms(total) = 0.47205E-03 rms(broyden)= 0.47155E-03
rms(prec ) = 0.53064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
8.4913 5.3716 2.8550 2.5388 1.8154 1.4593 1.4593 1.4350 0.9889 0.9889
1.0732 1.0732 0.9780 0.9780 0.4649 0.4649 0.4126 1.0809 1.0809 0.9001
0.9001 0.8426 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.08707718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20362689
PAW double counting = 18925.46939833 -18781.00534292
entropy T*S EENTRO = 0.04035769
eigenvalues EBANDS = -2133.08683540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50151520 eV
energy without entropy = -383.54187290 energy(sigma->0) = -383.51496777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7237750E-04 (-0.2794893E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1480628 magnetization
Broyden mixing:
rms(total) = 0.25422E-03 rms(broyden)= 0.25348E-03
rms(prec ) = 0.28783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
8.5544 5.6939 3.0292 2.5676 2.0727 2.0727 1.4174 1.4174 0.9995 0.9995
1.0866 1.0866 0.9699 0.9699 0.4649 0.4649 0.4126 1.1119 1.0357 1.0357
0.8794 0.8794 0.8107 0.8107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.09447885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20349416
PAW double counting = 18925.13060959 -18780.66654309
entropy T*S EENTRO = 0.04034663
eigenvalues EBANDS = -2133.07937340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50158758 eV
energy without entropy = -383.54193422 energy(sigma->0) = -383.51503646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6232757E-04 (-0.3078580E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1480923 magnetization
Broyden mixing:
rms(total) = 0.23138E-03 rms(broyden)= 0.23049E-03
rms(prec ) = 0.25272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
8.6545 5.9789 3.4045 2.5278 2.2730 1.4611 1.4611 1.1265 1.1265 1.0005
1.0005 1.0767 1.0767 0.9668 0.9668 1.1914 1.1914 0.4649 0.4649 0.4126
1.0374 0.8969 0.8969 0.8204 0.8204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.10210367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20335443
PAW double counting = 18925.10941916 -18780.64533673
entropy T*S EENTRO = 0.04033177
eigenvalues EBANDS = -2133.07167224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50164991 eV
energy without entropy = -383.54198168 energy(sigma->0) = -383.51509383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1361024E-04 (-0.1112460E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1480913 magnetization
Broyden mixing:
rms(total) = 0.14730E-03 rms(broyden)= 0.14725E-03
rms(prec ) = 0.16211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
8.6758 6.0186 3.5020 2.4981 2.2998 1.6396 1.6396 1.2707 1.2707 1.0087
1.0087 1.0969 1.0969 0.9598 0.9598 0.4649 0.4649 0.4126 1.1232 1.1232
1.0919 0.8657 0.8657 0.8162 0.8162 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.10764348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20345318
PAW double counting = 18925.13019971 -18780.66613255
entropy T*S EENTRO = 0.04032533
eigenvalues EBANDS = -2133.06622308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50166352 eV
energy without entropy = -383.54198885 energy(sigma->0) = -383.51510530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1039074E-04 (-0.7254927E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1480916 magnetization
Broyden mixing:
rms(total) = 0.13462E-03 rms(broyden)= 0.13441E-03
rms(prec ) = 0.14775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
8.7375 6.2716 3.8020 2.3721 2.2974 2.2974 1.5473 1.4170 1.4170 1.1671
1.1671 1.0121 1.0121 1.0445 1.0445 0.9736 0.9736 0.4649 0.4649 0.4126
0.9667 0.9667 0.9147 0.9147 0.8196 0.8196 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.10991416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20347940
PAW double counting = 18925.14511652 -18780.68103124
entropy T*S EENTRO = 0.04032246
eigenvalues EBANDS = -2133.06400425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50167391 eV
energy without entropy = -383.54199637 energy(sigma->0) = -383.51511473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1698285E-04 (-0.5153790E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1480889 magnetization
Broyden mixing:
rms(total) = 0.77188E-04 rms(broyden)= 0.76957E-04
rms(prec ) = 0.85733E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.8181 6.8275 4.3569 2.6176 2.4987 1.9790 1.6355 1.1372 1.1372 1.4012
1.4012 1.0071 1.0071 1.0653 1.0653 0.9675 0.9675 0.4649 0.4649 0.4126
1.0635 0.9274 0.9274 0.8929 0.8289 0.8289 0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.11515177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20349275
PAW double counting = 18925.21449445 -18780.75041413
entropy T*S EENTRO = 0.04031615
eigenvalues EBANDS = -2133.05878573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50169089 eV
energy without entropy = -383.54200705 energy(sigma->0) = -383.51512961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5969323E-05 (-0.3277917E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1480889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.72265178
-Hartree energ DENC = -20551.11756401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20348674
PAW double counting = 18925.22293910 -18780.75886411
entropy T*S EENTRO = 0.04031057
eigenvalues EBANDS = -2133.05636253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50169686 eV
energy without entropy = -383.54200743 energy(sigma->0) = -383.51513372
--------------------------------------------------------------------------------------------------------
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 -57.5689 2 -57.4027 3 -57.9576 4 -57.6646 5 -57.5782
6 -58.0345 7 -93.0460 8 -93.5102 9 -93.0141 10 -92.7484
11 -92.7329 12 -93.1953 13 -93.5881 14 -93.1562 15 -92.7991
16 -92.8851 17 -79.3487 18 -79.6844 19 -80.4181 20 -80.2350
21 -79.5277 22 -79.8388 23 -80.5137 24 -80.2998 25 -71.9261
26 -72.1753 27 -72.1947 28 -71.9436 29 -72.4107 30 -72.2510
31 -41.6839 32 -41.5901 33 -43.3933 34 -41.1996 35 -41.1554
36 -41.2599 37 -41.7555 38 -41.7908 39 -41.7243 40 -44.7402
41 -44.6795 42 -39.7148 43 -39.6887 44 -39.6705 45 -39.7195
46 -39.6844 47 -39.7692 48 -42.8771 49 -42.8969 50 -42.8636
51 -42.9208 52 -41.7860 53 -41.6966 54 -43.5609 55 -41.3966
56 -41.3298 57 -41.4820 58 -41.8279 59 -41.8591 60 -41.8085
61 -44.8386 62 -44.7366 63 -39.9240 64 -39.8866 65 -39.8253
66 -39.8187 67 -39.7920 68 -39.8698 69 -43.1153 70 -43.1148
71 -42.9730 72 -42.9953
E-fermi : -5.1356 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0729 2.00000
2 -24.9940 2.00000
3 -24.5186 2.00000
4 -24.4390 2.00000
5 -24.1823 2.00000
6 -24.0397 2.00000
7 -23.6741 2.00000
8 -23.5079 2.00000
9 -20.6132 2.00000
10 -20.4646 2.00000
11 -20.3798 2.00000
12 -20.2754 2.00000
13 -19.5713 2.00000
14 -19.4912 2.00000
15 -17.3112 2.00000
16 -17.2155 2.00000
17 -16.8206 2.00000
18 -16.6847 2.00000
19 -16.4162 2.00000
20 -16.2573 2.00000
21 -13.7314 2.00000
22 -13.5752 2.00000
23 -13.3890 2.00000
24 -13.2043 2.00000
25 -12.8134 2.00000
26 -12.7659 2.00000
27 -12.5690 2.00000
28 -12.4979 2.00000
29 -12.2779 2.00000
30 -12.1081 2.00000
31 -11.7381 2.00000
32 -11.5920 2.00000
33 -11.5142 2.00000
34 -11.3842 2.00000
35 -11.3098 2.00000
36 -11.2606 2.00000
37 -10.6010 2.00000
38 -10.4850 2.00000
39 -10.2627 2.00000
40 -10.1590 2.00000
41 -10.0240 2.00000
42 -9.9105 2.00000
43 -9.8658 2.00000
44 -9.7726 2.00000
45 -9.6742 2.00000
46 -9.6425 2.00000
47 -9.5353 2.00000
48 -9.4932 2.00000
49 -9.4352 2.00000
50 -9.3681 2.00000
51 -9.2996 2.00000
52 -9.2198 2.00000
53 -9.1491 2.00000
54 -9.1025 2.00000
55 -9.0601 2.00000
56 -8.9126 2.00000
57 -8.8219 2.00000
58 -8.6986 2.00000
59 -8.6742 2.00000
60 -8.6113 2.00000
61 -8.4671 2.00000
62 -8.4231 2.00000
63 -8.2448 2.00000
64 -8.1622 2.00000
65 -8.1235 2.00000
66 -8.0519 2.00000
67 -7.9501 2.00000
68 -7.9035 2.00000
69 -7.8723 2.00000
70 -7.7777 2.00000
71 -7.5550 2.00000
72 -7.4452 2.00000
73 -7.4403 2.00000
74 -7.3320 2.00000
75 -7.2220 2.00000
76 -7.1076 2.00000
77 -7.0371 2.00000
78 -7.0163 2.00000
79 -6.8927 2.00000
80 -6.8232 2.00000
81 -6.7878 2.00000
82 -6.7278 2.00000
83 -6.7102 2.00000
84 -6.5432 2.00000
85 -6.1237 2.00000
86 -6.0709 2.00000
87 -5.9272 2.00000
88 -5.8551 2.00000
89 -5.5601 2.01056
90 -5.3481 2.06089
91 -5.3075 2.00757
92 -5.2759 1.92097
93 -0.8426 -0.00000
94 -0.7543 -0.00000
95 -0.4058 -0.00000
96 -0.3141 -0.00000
97 -0.1998 -0.00000
98 -0.1168 -0.00000
99 -0.0462 -0.00000
100 -0.0214 -0.00000
101 0.1563 -0.00000
102 0.2348 0.00000
103 0.2832 0.00000
104 0.3547 0.00000
105 0.3838 0.00000
106 0.4023 0.00000
107 0.5065 0.00000
108 0.5221 0.00000
109 0.5560 0.00000
110 0.6180 0.00000
111 0.6429 0.00000
112 0.6599 0.00000
113 0.6798 0.00000
114 0.7099 0.00000
115 0.7577 0.00000
116 0.7735 0.00000
117 0.8077 0.00000
118 0.8181 0.00000
119 0.8296 0.00000
120 0.8566 0.00000
121 0.9061 0.00000
122 0.9209 0.00000
123 0.9292 0.00000
124 1.0514 0.00000
125 1.0611 0.00000
126 1.0786 0.00000
127 1.0954 0.00000
128 1.1162 0.00000
129 1.1626 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.102 0.202 -0.039 0.015 0.031 -0.006
-3.069 1.328 -0.077 -0.160 0.037 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.005 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5021.85922 3841.10398 5330.74660 626.08647 -454.28134 1362.74921
Hartree 7008.00615 5973.86300 7569.24910 527.04549 -380.94380 1313.93181
E(xc) -723.82923 -724.09187 -723.90492 0.27586 -0.29475 -0.08100
Local -14021.50587-11804.35415-14866.86449 -1145.12083 813.40196 -2678.56911
n-local -65.36581 -63.03109 -64.51943 -0.02498 -0.34421 -1.32243
augment 10.96809 10.21478 10.06151 -0.35717 1.47632 -0.03860
Kinetic 2746.20977 2742.53161 2721.28629 -7.59249 20.97996 3.79293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8949378 -11.0009988 -11.1825867 0.3123479 -0.0058647 0.4628198
in kB -1.9395136 -1.9583945 -1.9907208 0.0556041 -0.0010440 0.0823910
external PRESSURE = -1.9628763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.963E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.215E-04 -.127E-04 0.339E-04
0.552E+02 0.183E+03 0.275E+02 -.549E+02 -.180E+03 -.273E+02 -.321E+00 -.304E+01 -.274E+00 0.148E-04 -.367E-04 -.339E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.249E+00 -.406E-04 -.717E-05 0.140E-04
-.127E+03 -.292E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.267E+01 -.204E+00 0.258E+01 -.583E-04 -.775E-04 0.343E-04
0.775E+02 -.575E+02 -.915E+02 -.747E+02 0.569E+02 0.902E+02 -.282E+01 0.589E+00 0.128E+01 0.589E-04 -.608E-04 0.608E-04
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 0.176E-05 -.786E-04 0.715E-04
0.816E+02 0.547E+02 -.154E+01 -.838E+02 -.565E+02 -.540E-01 0.217E+01 0.181E+01 0.159E+01 0.352E-04 0.823E-05 0.600E-04
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.233E+02 0.145E+00 0.287E+01 -.165E+01 0.742E-05 -.882E-05 0.263E-04
-.265E+02 -.159E+03 0.263E+02 0.282E+02 0.162E+03 -.275E+02 -.163E+01 -.240E+01 0.123E+01 -.320E-06 0.568E-04 -.779E-04
-.517E+02 0.954E+02 0.755E+02 0.533E+02 -.963E+02 -.764E+02 -.163E+01 0.936E+00 0.844E+00 0.226E-03 0.138E-03 0.393E-05
0.141E+02 0.162E+03 -.755E+02 -.143E+02 -.165E+03 0.768E+02 0.193E+00 0.214E+01 -.136E+01 0.106E-03 -.104E-03 -.705E-04
-.314E+02 -.495E+02 -.468E+02 0.297E+02 0.523E+02 0.473E+02 0.176E+01 -.277E+01 -.452E+00 0.701E-04 -.133E-03 0.147E-03
-.401E+02 -.885E+02 -.564E+02 0.380E+02 0.880E+02 0.590E+02 0.208E+01 0.442E+00 -.261E+01 -.235E-04 -.118E-03 0.103E-04
-.206E+03 0.102E+03 0.499E+02 0.208E+03 -.104E+03 -.515E+02 -.199E+01 0.220E+01 0.148E+01 -.564E-04 0.692E-04 0.212E-03
0.555E+02 0.994E+02 0.877E+02 -.572E+02 -.998E+02 -.894E+02 0.177E+01 0.295E+00 0.157E+01 -.911E-04 0.304E-03 0.278E-03
0.775E+02 0.110E+03 -.995E+02 -.791E+02 -.110E+03 0.101E+03 0.144E+01 0.197E+00 -.206E+01 0.185E-03 0.775E-04 0.182E-03
-.889E+02 -.647E+02 0.261E+03 0.125E+03 0.619E+02 -.271E+03 -.360E+02 0.278E+01 0.104E+02 0.311E-04 -.319E-04 -.462E-04
0.720E+02 -.558E+02 -.103E+03 -.789E+02 0.529E+02 0.121E+03 0.687E+01 0.289E+01 -.176E+02 -.499E-04 -.517E-05 -.698E-04
0.620E+02 -.111E+03 0.243E+03 -.282E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.166E+01 0.396E-04 -.453E-04 -.609E-04
0.231E+03 -.228E+03 -.519E+02 -.215E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.852E+01 -.808E-04 0.722E-05 0.120E-03
-.288E+02 0.231E+02 0.291E+03 0.135E+02 -.518E+02 -.310E+03 0.154E+02 0.287E+02 0.186E+02 0.674E-04 0.410E-05 0.267E-04
-.202E+03 0.458E+02 -.836E+02 0.207E+03 -.440E+02 0.983E+02 -.534E+01 -.180E+01 -.146E+02 0.336E-06 -.252E-04 0.202E-03
-.839E+02 -.118E+03 0.250E+03 0.734E+02 0.850E+02 -.255E+03 0.105E+02 0.328E+02 0.558E+01 0.122E-04 -.130E-03 -.118E-03
-.307E+03 -.171E+03 -.281E+02 0.333E+03 0.157E+03 0.476E+01 -.264E+02 0.139E+02 0.234E+02 -.332E-04 -.118E-03 0.631E-05
-.102E+02 0.493E+02 -.609E+01 0.101E+02 -.509E+02 0.652E+01 0.981E-01 0.159E+01 -.433E+00 0.245E-03 0.101E-03 -.177E-03
0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.312E+01 0.533E-04 0.134E-03 0.585E-05
0.416E+01 -.121E+03 0.666E+02 -.180E+02 0.121E+03 -.714E+02 0.139E+02 -.285E+00 0.479E+01 -.424E-04 0.128E-03 -.828E-04
-.358E+02 0.127E+03 -.508E+00 0.348E+02 -.128E+03 0.881E+00 0.108E+01 0.778E+00 -.141E+00 0.281E-04 0.166E-03 0.348E-03
-.652E+02 0.781E+02 -.210E+03 0.522E+02 -.833E+02 0.216E+03 0.132E+02 0.525E+01 -.559E+01 0.330E-04 0.325E-04 0.156E-03
-.710E+02 0.182E+03 0.996E+02 0.571E+02 -.183E+03 -.106E+03 0.139E+02 0.127E+01 0.598E+01 0.532E-04 0.172E-03 0.185E-03
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.119E-04 0.108E-04 0.307E-05
0.863E+01 -.737E+02 -.428E+02 -.749E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.117E-04 -.130E-04 0.853E-05
0.448E+02 -.465E+02 0.773E+02 -.509E+02 0.499E+02 -.813E+02 0.613E+01 -.337E+01 0.394E+01 -.148E-04 0.367E-05 -.167E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.123E-05 -.137E-04 -.642E-05
-.368E+02 0.599E+02 0.338E+02 0.414E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.461E-05 -.176E-04 -.720E-05
0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.384E-05 -.133E-04 -.830E-05
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.223E-04 0.453E-06 -.143E-04
0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.186E-04 -.263E-05 0.267E-04
0.251E+01 0.677E+02 0.277E+02 0.747E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.318E-05 -.128E-04 -.702E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 0.612E-05 -.128E-04 -.541E-05
0.113E+03 0.303E+00 -.449E+02 -.120E+03 -.218E+01 0.482E+02 0.736E+01 0.187E+01 -.336E+01 -.248E-04 -.920E-05 0.292E-04
-.129E+02 -.344E+02 0.485E+02 0.139E+02 0.352E+02 -.513E+02 -.102E+01 -.867E+00 0.286E+01 0.348E-04 0.124E-04 -.514E-05
0.763E+01 -.626E+02 -.270E+02 -.769E+01 0.651E+02 0.289E+02 0.595E-01 -.244E+01 -.189E+01 0.234E-04 0.223E-04 -.505E-05
-.139E+02 0.411E+02 -.854E+01 0.154E+02 -.433E+02 0.101E+02 -.149E+01 0.213E+01 -.160E+01 0.295E-04 0.206E-04 0.247E-05
-.722E+01 0.227E+02 0.562E+02 0.734E+01 -.235E+02 -.592E+02 -.122E+00 0.725E+00 0.299E+01 0.291E-04 0.237E-04 0.104E-04
0.257E+02 0.598E+02 -.156E+01 -.276E+02 -.619E+02 0.310E+00 0.194E+01 0.205E+01 0.125E+01 0.957E-06 -.370E-04 -.318E-04
-.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 0.632E-04 -.255E-04 0.163E-05
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 -.508E-04 0.283E-04 -.352E-05
-.188E+02 -.433E+02 -.785E+02 0.222E+02 0.475E+02 0.832E+02 -.338E+01 -.421E+01 -.473E+01 0.423E-04 0.447E-04 0.429E-04
-.421E+02 -.385E+02 0.686E+02 0.470E+02 0.406E+02 -.735E+02 -.482E+01 -.215E+01 0.489E+01 -.316E-04 -.645E-05 0.332E-04
-.869E+00 -.541E+02 -.594E+02 0.199E+01 0.573E+02 0.657E+02 -.115E+01 -.320E+01 -.633E+01 0.756E-05 -.197E-04 -.517E-04
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.554E+00 -.977E-01 -.523E+01 -.106E-04 -.200E-04 0.111E-04
-.935E+02 0.162E+02 -.781E+01 0.984E+02 -.180E+02 0.696E+01 -.489E+01 0.182E+01 0.845E+00 -.200E-04 -.183E-04 0.520E-05
-.363E+02 -.626E+02 0.745E+02 0.393E+02 0.694E+02 -.774E+02 -.300E+01 -.687E+01 0.289E+01 0.312E-04 0.482E-04 -.270E-04
0.145E+02 -.412E+01 -.813E+02 -.146E+02 0.314E+01 0.865E+02 0.458E-01 0.992E+00 -.528E+01 0.153E-04 -.212E-04 0.320E-04
0.416E+02 0.249E+02 0.518E+01 -.448E+02 -.286E+02 -.750E+01 0.324E+01 0.367E+01 0.235E+01 0.514E-05 -.971E-05 0.959E-05
0.404E+02 -.652E+02 -.102E+02 -.426E+02 0.700E+02 0.946E+01 0.214E+01 -.481E+01 0.790E+00 0.751E-05 -.119E-04 0.111E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.345E-06 -.254E-04 0.134E-04
0.424E+01 -.354E+02 -.735E+02 -.401E+01 0.359E+02 0.788E+02 -.228E+00 -.559E+00 -.532E+01 -.308E-06 -.190E-04 0.339E-04
0.621E+02 -.147E+02 -.418E+00 -.668E+02 0.124E+02 -.688E+00 0.474E+01 0.232E+01 0.111E+01 -.106E-05 -.234E-04 0.119E-04
-.352E+02 -.890E+02 0.868E+02 0.373E+02 0.952E+02 -.918E+02 -.202E+01 -.628E+01 0.505E+01 0.296E-05 -.239E-04 -.244E-04
-.371E+02 -.902E+02 -.710E+02 0.374E+02 0.962E+02 0.767E+02 -.331E+00 -.604E+01 -.567E+01 -.963E-05 -.116E-04 0.263E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.719E+00 0.160E+00 0.298E+01 0.138E-04 0.277E-04 0.193E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.244E+01 0.846E+00 -.170E+01 -.787E-05 0.350E-05 0.478E-04
0.374E+02 0.437E+02 -.228E+00 -.400E+02 -.450E+02 0.121E+01 0.262E+01 0.134E+01 -.975E+00 -.187E-04 0.280E-04 0.482E-04
0.706E+01 0.132E+01 0.522E+02 -.760E+01 0.480E+00 -.547E+02 0.540E+00 -.178E+01 0.250E+01 -.788E-05 0.437E-04 0.144E-04
0.374E+02 -.276E+01 -.276E+02 -.397E+02 0.476E+01 0.278E+02 0.232E+01 -.201E+01 -.180E+00 0.493E-04 -.711E-05 0.375E-04
0.186E+02 0.570E+02 -.249E+02 -.197E+02 -.598E+02 0.253E+02 0.110E+01 0.286E+01 -.374E+00 0.292E-04 0.368E-04 0.367E-04
-.282E+02 -.579E+02 -.551E+02 0.296E+02 0.648E+02 0.568E+02 -.134E+01 -.688E+01 -.168E+01 -.779E-05 -.677E-04 -.915E-06
-.756E+02 0.571E+02 -.449E+02 0.813E+02 -.612E+02 0.464E+02 -.568E+01 0.413E+01 -.149E+01 -.499E-04 0.499E-04 -.272E-05
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.100E+02 -.695E+02 -.514E+01 -.154E+01 0.477E+01 0.106E-03 0.677E-04 -.607E-04
-.350E+02 0.831E+02 -.331E+02 0.369E+02 -.885E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 0.399E-04 -.558E-04 0.121E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.587E+02 -.326E+02 0.220E-12 0.270E-12 -.114E-12 -.394E+02 0.586E+02 0.326E+02 0.100E-02 0.381E-03 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23098 10.56465 4.71033 -0.003604 -0.001667 0.006172
7.78911 7.96114 3.97858 -0.010407 -0.003825 0.000383
3.88335 9.14033 3.22928 -0.003178 0.003931 -0.003221
19.57637 12.75285 7.47946 0.009693 -0.016053 -0.000628
16.68244 11.59860 7.50196 0.006991 -0.022383 0.032309
18.07729 15.49400 7.47758 0.006512 0.003449 -0.002205
7.84857 9.82473 4.08353 0.005033 -0.007499 0.003042
4.83016 10.73418 3.49565 0.012233 0.002434 -0.006161
10.59259 10.80871 5.22497 0.026614 0.022649 0.015836
13.26556 9.51767 5.23364 -0.021798 0.028046 -0.033833
11.02322 8.46676 7.09084 -0.008395 0.013094 0.000562
18.39270 11.47569 6.76156 0.000931 0.029419 0.011659
19.50454 14.48472 6.80621 0.031958 0.031289 0.012965
19.30088 8.42342 6.70793 -0.053897 -0.022974 -0.060872
17.35304 6.39602 5.65148 0.028321 -0.135959 -0.069202
17.19973 7.31234 8.57815 -0.160764 -0.051898 -0.324160
8.22530 10.48491 2.61557 -0.000264 -0.010016 -0.014580
9.04876 10.23026 5.14667 -0.026659 -0.006572 -0.008894
5.56558 11.25092 2.08128 -0.008390 0.000249 0.002969
3.77049 11.95711 3.90063 0.003265 0.002387 0.002453
18.31852 11.64172 5.11690 -0.008215 -0.000085 0.004673
18.98410 9.98125 7.12512 0.017803 -0.007940 0.019682
19.37924 14.26911 5.14928 0.004655 -0.012659 -0.005621
20.93366 15.31258 7.04169 -0.015357 0.009318 0.012093
11.63411 9.55076 5.84967 0.018164 -0.005669 -0.004412
10.14904 9.22252 8.37196 -0.007783 -0.016097 -0.004468
13.92036 11.11414 5.32249 -0.016200 0.001999 -0.012214
17.94000 7.37804 6.97668 0.033902 0.093169 0.232057
18.25505 7.68774 9.87821 0.171211 0.042254 0.115791
18.40290 5.14008 5.09022 -0.050169 0.054184 -0.002388
5.88229 9.99246 5.58766 0.003812 0.006134 -0.006047
6.46632 11.58157 5.07253 0.000558 -0.002642 -0.004260
7.46064 10.88948 2.15449 -0.000618 -0.002194 -0.001014
7.63438 7.50091 4.96587 -0.003721 -0.004213 0.003779
8.74057 7.58054 3.57707 0.000720 -0.003578 0.000304
6.98587 7.61955 3.30774 0.001074 0.002208 0.003123
3.08794 9.26467 2.47842 0.000674 0.002116 -0.000720
3.41706 8.78587 4.16208 -0.003320 0.001779 0.000173
4.55533 8.34403 2.87524 -0.002070 -0.003588 -0.001450
5.00983 11.71312 1.43389 0.000121 0.000369 0.001861
2.91856 11.70981 4.29066 -0.001820 -0.004701 0.002213
11.08450 11.20924 3.87720 0.000010 0.003317 0.001577
10.55834 11.98674 6.14117 -0.003530 -0.012836 -0.007694
13.98792 8.47230 6.02345 0.004824 -0.012968 0.002347
13.33024 9.17083 3.78159 -0.004746 -0.010811 0.008430
10.07924 7.48367 6.48629 -0.001062 -0.004401 0.000608
12.20741 7.78150 7.67951 0.003084 -0.003545 -0.000290
9.20067 9.55235 8.20731 -0.001238 -0.002413 -0.004266
10.62871 9.83102 9.03132 0.001555 0.008425 0.004384
14.61285 11.41146 4.63792 -0.004459 -0.013190 -0.002879
14.09391 11.55768 6.22183 -0.028444 -0.002748 -0.023903
19.45170 12.78253 8.57560 0.004013 0.003927 -0.001366
20.59832 12.37744 7.29253 0.007384 0.010677 -0.000036
18.69086 12.48731 4.78853 -0.001989 -0.000197 -0.000387
16.68411 11.40064 8.58460 0.013670 0.014322 -0.003736
16.02532 10.85607 7.02437 0.020576 -0.002271 0.019080
16.24641 12.59611 7.33573 0.002721 -0.001895 0.005085
18.05424 16.50245 7.03648 0.000909 0.002038 -0.000616
18.13858 15.60469 8.57171 0.003261 0.001425 -0.001445
17.11530 15.01115 7.24992 -0.009328 -0.002417 -0.000694
19.61657 15.01757 4.57960 0.004532 0.006920 -0.005347
20.94327 16.01365 7.71132 -0.001473 -0.011153 -0.012372
19.64560 8.32182 5.25601 0.006916 0.004874 0.013451
20.47548 8.01565 7.52895 0.018244 -0.001801 0.024929
16.09956 5.75536 6.14399 0.000897 0.013310 0.007419
17.10789 7.25172 4.45794 -0.004251 0.017412 -0.009590
16.08272 8.30001 8.67047 0.020871 -0.014941 0.025652
16.68430 5.92295 8.75196 0.014570 0.006940 0.024889
18.45283 8.65950 10.10394 -0.015855 0.006500 0.011436
19.06655 7.10660 10.07733 -0.016638 -0.001340 0.007790
19.14141 5.36239 4.42655 -0.009935 -0.003768 0.005971
18.68908 4.38469 5.70882 -0.002707 -0.005658 -0.006176
-----------------------------------------------------------------------------------
total drift: 0.020502 -0.037397 0.016638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5016968623 eV
energy without entropy= -383.5420074338 energy(sigma->0) = -383.51513372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 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 2.195
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 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.897
16 0.680 0.980 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.239 0.014 3.216
30 0.964 2.233 0.014 3.210
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 0.164
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 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 703.547
User time (sec): 632.386
System time (sec): 71.161
Elapsed time (sec): 706.957
Maximum memory used (kb): 1304828.
Average memory used (kb): N/A
Minor page faults: 380761
Major page faults: 0
Voluntary context switches: 12916