iterations/neb0_image03_iter10_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 00:19:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.466- 14 1.73 16 1.75 15 1.76
29 0.609 0.384 0.659- 70 1.02 69 1.02 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207666910 0.528242390 0.314028330
0.259634100 0.398096340 0.265195720
0.129437740 0.457016260 0.215284500
0.652516570 0.637574210 0.498645560
0.556046390 0.579912420 0.500085420
0.602590860 0.774695080 0.498525430
0.261596110 0.491260080 0.272280410
0.160996590 0.536716750 0.232989160
0.353112750 0.540498780 0.348364190
0.442159930 0.475907500 0.348857320
0.367442390 0.423349170 0.472677470
0.613065860 0.573787980 0.450749210
0.650186660 0.724245890 0.453804090
0.643296740 0.421134050 0.447104040
0.578461070 0.319598970 0.376679390
0.573230760 0.365589650 0.571346620
0.274170620 0.524296230 0.174428950
0.301626190 0.511507760 0.343108720
0.185517350 0.562543100 0.138752510
0.125670720 0.597858820 0.260008680
0.610656650 0.582053580 0.341038430
0.632787540 0.499039560 0.475049630
0.645939640 0.713451190 0.343282730
0.697757620 0.765610580 0.469473230
0.387832250 0.477555750 0.389920360
0.338299690 0.461114150 0.558100880
0.464043580 0.555620920 0.354946530
0.598023910 0.369003380 0.465519770
0.608598090 0.384408210 0.658768600
0.613427980 0.257072070 0.339390820
0.196079930 0.499620590 0.372485030
0.215537960 0.579065570 0.338176450
0.248684750 0.544478720 0.143631960
0.254489120 0.375074980 0.331000780
0.291350730 0.379026460 0.238458920
0.232872220 0.380967550 0.220520160
0.102927540 0.463225550 0.165226460
0.113900510 0.439274050 0.277481690
0.151851960 0.417211190 0.191676150
0.166994860 0.585643820 0.095594010
0.097267990 0.585509120 0.286035980
0.369454920 0.560427270 0.258498730
0.351939790 0.599274860 0.409311090
0.466262520 0.423624230 0.401593280
0.444357230 0.458625220 0.252266110
0.335965190 0.374185660 0.432427880
0.406907340 0.389076840 0.511977090
0.306690370 0.477637080 0.547174930
0.354293960 0.491558080 0.602099950
0.487073360 0.570627590 0.309354470
0.469902450 0.577875620 0.414747250
0.648391120 0.639127910 0.571726950
0.686580610 0.618849500 0.486187810
0.623046510 0.624386090 0.319245390
0.556106040 0.569991930 0.572169350
0.534123420 0.542880800 0.468213730
0.541536430 0.629817310 0.489011330
0.601809270 0.825117400 0.469101390
0.604619770 0.780221130 0.571478790
0.570506560 0.750547720 0.483325220
0.653887680 0.750889950 0.305310820
0.698115230 0.800637380 0.514054540
0.654873750 0.416086340 0.350384370
0.682536520 0.400763930 0.501963370
0.536666900 0.287760150 0.409584480
0.570264760 0.362599310 0.297138280
0.536134810 0.415001640 0.578024720
0.556149880 0.296169230 0.583488400
0.615111890 0.433014240 0.673628570
0.635572750 0.355298590 0.671839840
0.638056310 0.268104410 0.295166730
0.622989650 0.219267090 0.380618940
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)
0.20766691 0.52824239 0.31402833
0.25963410 0.39809634 0.26519572
0.12943774 0.45701626 0.21528450
0.65251657 0.63757421 0.49864556
0.55604639 0.57991242 0.50008542
0.60259086 0.77469508 0.49852543
0.26159611 0.49126008 0.27228041
0.16099659 0.53671675 0.23298916
0.35311275 0.54049878 0.34836419
0.44215993 0.47590750 0.34885732
0.36744239 0.42334917 0.47267747
0.61306586 0.57378798 0.45074921
0.65018666 0.72424589 0.45380409
0.64329674 0.42113405 0.44710404
0.57846107 0.31959897 0.37667939
0.57323076 0.36558965 0.57134662
0.27417062 0.52429623 0.17442895
0.30162619 0.51150776 0.34310872
0.18551735 0.56254310 0.13875251
0.12567072 0.59785882 0.26000868
0.61065665 0.58205358 0.34103843
0.63278754 0.49903956 0.47504963
0.64593964 0.71345119 0.34328273
0.69775762 0.76561058 0.46947323
0.38783225 0.47755575 0.38992036
0.33829969 0.46111415 0.55810088
0.46404358 0.55562092 0.35494653
0.59802391 0.36900338 0.46551977
0.60859809 0.38440821 0.65876860
0.61342798 0.25707207 0.33939082
0.19607993 0.49962059 0.37248503
0.21553796 0.57906557 0.33817645
0.24868475 0.54447872 0.14363196
0.25448912 0.37507498 0.33100078
0.29135073 0.37902646 0.23845892
0.23287222 0.38096755 0.22052016
0.10292754 0.46322555 0.16522646
0.11390051 0.43927405 0.27748169
0.15185196 0.41721119 0.19167615
0.16699486 0.58564382 0.09559401
0.09726799 0.58550912 0.28603598
0.36945492 0.56042727 0.25849873
0.35193979 0.59927486 0.40931109
0.46626252 0.42362423 0.40159328
0.44435723 0.45862522 0.25226611
0.33596519 0.37418566 0.43242788
0.40690734 0.38907684 0.51197709
0.30669037 0.47763708 0.54717493
0.35429396 0.49155808 0.60209995
0.48707336 0.57062759 0.30935447
0.46990245 0.57787562 0.41474725
0.64839112 0.63912791 0.57172695
0.68658061 0.61884950 0.48618781
0.62304651 0.62438609 0.31924539
0.55610604 0.56999193 0.57216935
0.53412342 0.54288080 0.46821373
0.54153643 0.62981731 0.48901133
0.60180927 0.82511740 0.46910139
0.60461977 0.78022113 0.57147879
0.57050656 0.75054772 0.48332522
0.65388768 0.75088995 0.30531082
0.69811523 0.80063738 0.51405454
0.65487375 0.41608634 0.35038437
0.68253652 0.40076393 0.50196337
0.53666690 0.28776015 0.40958448
0.57026476 0.36259931 0.29713828
0.53613481 0.41500164 0.57802472
0.55614988 0.29616923 0.58348840
0.61511189 0.43301424 0.67362857
0.63557275 0.35529859 0.67183984
0.63805631 0.26810441 0.29516673
0.62298965 0.21926709 0.38061894
position of ions in cartesian coordinates (Angst):
6.23000730 10.56484780 4.71042495
7.78902300 7.96192680 3.97793580
3.88313220 9.14032520 3.22926750
19.57549710 12.75148420 7.47968340
16.68139170 11.59824840 7.50128130
18.07772580 15.49390160 7.47788145
7.84788330 9.82520160 4.08420615
4.82989770 10.73433500 3.49483740
10.59338250 10.80997560 5.22546285
13.26479790 9.51815000 5.23285980
11.02327170 8.46698340 7.09016205
18.39197580 11.47575960 6.76123815
19.50559980 14.48491780 6.80706135
19.29890220 8.42268100 6.70656060
17.35383210 6.39197940 5.65019085
17.19692280 7.31179300 8.57019930
8.22511860 10.48592460 2.61643425
9.04878570 10.23015520 5.14663080
5.56552050 11.25086200 2.08128765
3.77012160 11.95717640 3.90013020
18.31969950 11.64107160 5.11557645
18.98362620 9.98079120 7.12574445
19.37818920 14.26902380 5.14924095
20.93272860 15.31221160 7.04209845
11.63496750 9.55111500 5.84880540
10.14899070 9.22228300 8.37151320
13.92130740 11.11241840 5.32419795
17.94071730 7.38006760 6.98279655
18.25794270 7.68816420 9.88152900
18.40283940 5.14144140 5.09086230
5.88239790 9.99241180 5.58727545
6.46613880 11.58131140 5.07264675
7.46054250 10.88957440 2.15447940
7.63467360 7.50149960 4.96501170
8.74052190 7.58052920 3.57688380
6.98616660 7.61935100 3.30780240
3.08782620 9.26451100 2.47839690
3.41701530 8.78548100 4.16222535
4.55555880 8.34422380 2.87514225
5.00984580 11.71287640 1.43391015
2.91803970 11.71018240 4.29053970
11.08364760 11.20854540 3.87748095
10.55819370 11.98549720 6.13966635
13.98787560 8.47248460 6.02389920
13.33071690 9.17250440 3.78399165
10.07895570 7.48371320 6.48641820
12.20722020 7.78153680 7.67965635
9.20071110 9.55274160 8.20762395
10.62881880 9.83116160 9.03149925
14.61220080 11.41255180 4.64031705
14.09707350 11.55751240 6.22120875
19.45173360 12.78255820 8.57590425
20.59741830 12.37699000 7.29281715
18.69139530 12.48772180 4.78868085
16.68318120 11.39983860 8.58254025
16.02370260 10.85761600 7.02320595
16.24609290 12.59634620 7.33516995
18.05427810 16.50234800 7.03652085
18.13859310 15.60442260 8.57218185
17.11519680 15.01095440 7.24987830
19.61663040 15.01779900 4.57966230
20.94345690 16.01274760 7.71081810
19.64621250 8.32172680 5.25576555
20.47609560 8.01527860 7.52945055
16.10000700 5.75520300 6.14376720
17.10794280 7.25198620 4.45707420
16.08404430 8.30003280 8.67037080
16.68449640 5.92338460 8.75232600
18.45335670 8.66028480 10.10442855
19.06718250 7.10597180 10.07759760
19.14168930 5.36208820 4.42750095
18.68968950 4.38534180 5.70928410
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2386
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448948E+04 (-0.4419597E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -19712.87354472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85915021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00232661
eigenvalues EBANDS = -1102.71765884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.94758368 eV
energy without entropy = 1448.94525706 energy(sigma->0) = 1448.94680814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224191E+04 (-0.1148352E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -19712.87354472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85915021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03717495
eigenvalues EBANDS = -2326.94398553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.75610532 eV
energy without entropy = 224.71893037 energy(sigma->0) = 224.74371367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872480E+03 (-0.5836585E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -19712.87354472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85915021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02702880
eigenvalues EBANDS = -2914.18182241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.49187772 eV
energy without entropy = -362.51890651 energy(sigma->0) = -362.50088732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7091023E+02 (-0.7068068E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -19712.87354472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85915021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938290
eigenvalues EBANDS = -2985.10440210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40210330 eV
energy without entropy = -433.44148620 energy(sigma->0) = -433.41523093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590377E+01 (-0.1587661E+01)
number of electron 183.9999998 magnetization
augmentation part 8.2862176 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -19712.87354472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85915021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03961084
eigenvalues EBANDS = -2986.69500668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99247994 eV
energy without entropy = -435.03209078 energy(sigma->0) = -435.00568355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593577E+02 (-0.1479634E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3917822 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20141.51413290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16114974
PAW double counting = 10122.75456320 -9977.26329622
entropy T*S EENTRO = 0.05154579
eigenvalues EBANDS = -2532.31560774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05671432 eV
energy without entropy = -389.10826010 energy(sigma->0) = -389.07389625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461042E+01 (-0.1322554E+01)
number of electron 184.0000001 magnetization
augmentation part 6.1015066 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20284.30357692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36176312
PAW double counting = 15015.89298916 -14871.12336579
entropy T*S EENTRO = 0.03686872
eigenvalues EBANDS = -2393.52941426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59567213 eV
energy without entropy = -385.63254086 energy(sigma->0) = -385.60796171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1470953E+01 (-0.1862920E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1935631 magnetization
Broyden mixing:
rms(total) = 0.43373E+00 rms(broyden)= 0.43365E+00
rms(prec ) = 0.45407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
2.2253 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20357.56593243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36377251
PAW double counting = 17243.87793198 -17099.32120494
entropy T*S EENTRO = 0.05297517
eigenvalues EBANDS = -2322.60132545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12471933 eV
energy without entropy = -384.17769450 energy(sigma->0) = -384.14237772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5327979E+00 (-0.9447199E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1725012 magnetization
Broyden mixing:
rms(total) = 0.11479E+00 rms(broyden)= 0.11465E+00
rms(prec ) = 0.13407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
2.3217 1.0596 1.0596 0.8308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20438.11471637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35564934
PAW double counting = 18853.73046371 -18709.46268313
entropy T*S EENTRO = 0.02511112
eigenvalues EBANDS = -2245.19480995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59192147 eV
energy without entropy = -383.61703258 energy(sigma->0) = -383.60029184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7071600E-01 (-0.1727050E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1582624 magnetization
Broyden mixing:
rms(total) = 0.88712E-01 rms(broyden)= 0.88634E-01
rms(prec ) = 0.10506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
2.2916 1.1937 0.9025 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20459.96835518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06088477
PAW double counting = 19008.75912707 -18864.48416531
entropy T*S EENTRO = 0.02993667
eigenvalues EBANDS = -2223.98769732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52120547 eV
energy without entropy = -383.55114213 energy(sigma->0) = -383.53118436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2242212E-01 (-0.1439098E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1552353 magnetization
Broyden mixing:
rms(total) = 0.80775E-01 rms(broyden)= 0.80625E-01
rms(prec ) = 0.96985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.2140 1.5121 1.1064 1.1064 0.8771 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20470.25696073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22331625
PAW double counting = 18995.94081130 -18851.62091402
entropy T*S EENTRO = 0.03927645
eigenvalues EBANDS = -2213.89337641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49878334 eV
energy without entropy = -383.53805979 energy(sigma->0) = -383.51187549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3321331E-01 (-0.7544386E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1573873 magnetization
Broyden mixing:
rms(total) = 0.53302E-01 rms(broyden)= 0.53159E-01
rms(prec ) = 0.66528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.1720 2.1720 1.0893 1.0893 0.7722 0.7722 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20484.54865173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45093358
PAW double counting = 18978.60750445 -18834.23344762
entropy T*S EENTRO = 0.04542524
eigenvalues EBANDS = -2199.85639778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46557003 eV
energy without entropy = -383.51099527 energy(sigma->0) = -383.48071178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1423855E-01 (-0.2119288E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1552428 magnetization
Broyden mixing:
rms(total) = 0.33524E-01 rms(broyden)= 0.33435E-01
rms(prec ) = 0.47202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.4042 2.4042 1.1128 1.1128 0.8919 0.6843 0.6843 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20498.77080677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69914036
PAW double counting = 18970.09499502 -18825.68790483
entropy T*S EENTRO = 0.05061669
eigenvalues EBANDS = -2185.90643577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45133148 eV
energy without entropy = -383.50194816 energy(sigma->0) = -383.46820371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2244887E-02 (-0.2762061E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1513002 magnetization
Broyden mixing:
rms(total) = 0.72203E-01 rms(broyden)= 0.72040E-01
rms(prec ) = 0.82149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
2.4617 2.4617 1.1463 1.1463 0.9427 0.9427 0.8866 0.3853 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20510.03368682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88627580
PAW double counting = 18965.62786955 -18821.20280051
entropy T*S EENTRO = 0.05253116
eigenvalues EBANDS = -2174.84833959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44908659 eV
energy without entropy = -383.50161775 energy(sigma->0) = -383.46659698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3035315E-02 (-0.7077103E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1509560 magnetization
Broyden mixing:
rms(total) = 0.33852E-01 rms(broyden)= 0.33602E-01
rms(prec ) = 0.40514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
2.5745 2.5745 1.1465 1.1465 1.0575 1.0575 0.6821 0.6821 0.3965 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20517.76636377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97665060
PAW double counting = 18950.33660885 -18805.90145348
entropy T*S EENTRO = 0.04937781
eigenvalues EBANDS = -2167.20993512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44605128 eV
energy without entropy = -383.49542909 energy(sigma->0) = -383.46251055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3694257E-02 (-0.1096983E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1495539 magnetization
Broyden mixing:
rms(total) = 0.35118E-01 rms(broyden)= 0.35030E-01
rms(prec ) = 0.42552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.8272 2.6923 1.1715 1.1715 1.0161 1.0161 0.8628 0.6158 0.6158 0.3975
0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20523.49379174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05143407
PAW double counting = 18945.49970773 -18801.05755731
entropy T*S EENTRO = 0.05198814
eigenvalues EBANDS = -2161.57059025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44974553 eV
energy without entropy = -383.50173367 energy(sigma->0) = -383.46707491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4126977E-02 (-0.8111375E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1491704 magnetization
Broyden mixing:
rms(total) = 0.23813E-01 rms(broyden)= 0.23675E-01
rms(prec ) = 0.28566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
3.3275 2.4925 1.3421 1.3421 1.1018 1.1018 1.1263 0.7854 0.7854 0.4019
0.3313 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20531.22675366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12859686
PAW double counting = 18933.46785528 -18789.01494850
entropy T*S EENTRO = 0.04855106
eigenvalues EBANDS = -2153.92623736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45387251 eV
energy without entropy = -383.50242357 energy(sigma->0) = -383.47005620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8307351E-02 (-0.4669197E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1491850 magnetization
Broyden mixing:
rms(total) = 0.25511E-01 rms(broyden)= 0.25449E-01
rms(prec ) = 0.29312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
3.9056 2.4607 1.2471 1.2471 1.1921 1.1526 1.1526 0.8668 0.8668 0.6931
0.4086 0.3499 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20537.66793257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18419851
PAW double counting = 18927.43877913 -18782.98088342
entropy T*S EENTRO = 0.04988074
eigenvalues EBANDS = -2147.55528607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46217986 eV
energy without entropy = -383.51206060 energy(sigma->0) = -383.47880677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6684390E-02 (-0.3813706E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1491222 magnetization
Broyden mixing:
rms(total) = 0.10252E-01 rms(broyden)= 0.10207E-01
rms(prec ) = 0.12550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
4.1412 2.4826 1.2106 1.2106 1.4343 1.4343 0.9542 0.9542 0.9502 0.9502
0.7111 0.4081 0.3397 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20543.16171647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21915653
PAW double counting = 18919.58267076 -18775.12069922
entropy T*S EENTRO = 0.04918754
eigenvalues EBANDS = -2142.10652722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46886425 eV
energy without entropy = -383.51805180 energy(sigma->0) = -383.48526010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7851271E-02 (-0.1980892E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1489063 magnetization
Broyden mixing:
rms(total) = 0.10865E-01 rms(broyden)= 0.10826E-01
rms(prec ) = 0.12326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
5.0405 2.4306 2.4306 1.2702 1.2702 0.9972 0.9972 1.1166 1.1166 0.9948
0.6982 0.6982 0.4071 0.3411 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20546.16001513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22856154
PAW double counting = 18919.26580292 -18774.80428127
entropy T*S EENTRO = 0.04951262
eigenvalues EBANDS = -2139.12536002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47671552 eV
energy without entropy = -383.52622814 energy(sigma->0) = -383.49321973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8259334E-02 (-0.6077908E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1483659 magnetization
Broyden mixing:
rms(total) = 0.45193E-02 rms(broyden)= 0.45071E-02
rms(prec ) = 0.53343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
6.2605 2.8368 2.4528 1.3475 1.3475 0.9625 0.9625 1.1189 0.9922 0.9922
0.8093 0.8093 0.7067 0.4076 0.3412 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20549.46597587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23834392
PAW double counting = 18922.47348357 -18778.01201880
entropy T*S EENTRO = 0.04960462
eigenvalues EBANDS = -2135.83747613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48497486 eV
energy without entropy = -383.53457947 energy(sigma->0) = -383.50150973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3588424E-02 (-0.2551260E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1484469 magnetization
Broyden mixing:
rms(total) = 0.29155E-02 rms(broyden)= 0.29125E-02
rms(prec ) = 0.34955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
6.4423 2.9841 2.4113 1.3944 1.3944 1.0245 1.0245 1.1729 1.0608 1.0608
0.8464 0.8464 0.6991 0.6991 0.4074 0.3410 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20550.80416155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23804956
PAW double counting = 18921.79728231 -18777.33491558
entropy T*S EENTRO = 0.04963185
eigenvalues EBANDS = -2134.50351369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48856328 eV
energy without entropy = -383.53819513 energy(sigma->0) = -383.50510723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3716285E-02 (-0.1770096E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1486228 magnetization
Broyden mixing:
rms(total) = 0.36278E-02 rms(broyden)= 0.36247E-02
rms(prec ) = 0.41636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
7.0519 3.2956 2.2903 2.2903 1.3806 1.2055 1.2055 0.9813 0.9813 1.1709
0.8892 0.8892 0.7992 0.7612 0.7612 0.4075 0.3411 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.16102046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23089114
PAW double counting = 18923.60949970 -18779.14711289
entropy T*S EENTRO = 0.04980423
eigenvalues EBANDS = -2134.14340510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49227957 eV
energy without entropy = -383.54208379 energy(sigma->0) = -383.50888097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3237751E-02 (-0.2254247E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1486076 magnetization
Broyden mixing:
rms(total) = 0.15830E-02 rms(broyden)= 0.15746E-02
rms(prec ) = 0.17718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
7.6011 3.7331 2.4632 2.4632 1.3991 1.3991 1.0331 1.0331 1.1250 1.1250
0.9000 0.9000 0.7801 0.7801 0.8623 0.7857 0.4075 0.3411 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.65250303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22607415
PAW double counting = 18925.60901859 -18781.14622288
entropy T*S EENTRO = 0.04965158
eigenvalues EBANDS = -2133.65059955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49551732 eV
energy without entropy = -383.54516889 energy(sigma->0) = -383.51206784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9878022E-03 (-0.3783510E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1485844 magnetization
Broyden mixing:
rms(total) = 0.10425E-02 rms(broyden)= 0.10405E-02
rms(prec ) = 0.11805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
7.7885 3.9944 2.4811 2.4811 1.5323 1.3329 1.1554 1.1554 0.9434 0.9434
1.0585 1.0585 0.9582 0.8926 0.8926 0.7409 0.7409 0.4075 0.3411 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.75929029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22388539
PAW double counting = 18925.63007469 -18781.16725830
entropy T*S EENTRO = 0.04962282
eigenvalues EBANDS = -2133.54260325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49650512 eV
energy without entropy = -383.54612794 energy(sigma->0) = -383.51304606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4899069E-03 (-0.1986843E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1484912 magnetization
Broyden mixing:
rms(total) = 0.97707E-03 rms(broyden)= 0.97570E-03
rms(prec ) = 0.10957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
7.8669 4.3924 2.5488 2.5488 1.2914 1.2914 1.2602 1.2602 1.1152 1.0754
1.0754 0.9878 0.9878 0.9226 0.9226 0.7753 0.7753 0.7555 0.4075 0.3411
0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.82235763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22377742
PAW double counting = 18925.61220333 -18781.14954284
entropy T*S EENTRO = 0.04958531
eigenvalues EBANDS = -2133.47972444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49699503 eV
energy without entropy = -383.54658033 energy(sigma->0) = -383.51352346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3235929E-03 (-0.8760590E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1484637 magnetization
Broyden mixing:
rms(total) = 0.43866E-03 rms(broyden)= 0.43765E-03
rms(prec ) = 0.52212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
8.2277 4.8687 2.4980 2.4980 1.9438 1.9438 1.1910 1.1910 0.9789 0.9789
1.1090 1.1090 1.1375 0.9281 0.9281 0.9015 0.7670 0.7670 0.7739 0.4075
0.2929 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.83589338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22321075
PAW double counting = 18925.68987414 -18781.22728948
entropy T*S EENTRO = 0.04960061
eigenvalues EBANDS = -2133.46588507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49731862 eV
energy without entropy = -383.54691923 energy(sigma->0) = -383.51385216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2727258E-03 (-0.1234596E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1484703 magnetization
Broyden mixing:
rms(total) = 0.59080E-03 rms(broyden)= 0.58842E-03
rms(prec ) = 0.64877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
8.2831 5.2201 2.5144 2.5144 2.0108 2.0108 1.2075 1.2075 1.0362 1.0362
1.0685 1.0685 0.9111 0.9111 1.0482 0.9350 0.9350 0.7961 0.7766 0.7766
0.4075 0.2929 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.86382475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22303385
PAW double counting = 18925.52976510 -18781.06723038
entropy T*S EENTRO = 0.04963119
eigenvalues EBANDS = -2133.43803017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49759134 eV
energy without entropy = -383.54722253 energy(sigma->0) = -383.51413507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7671560E-04 (-0.2508783E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1484649 magnetization
Broyden mixing:
rms(total) = 0.39145E-03 rms(broyden)= 0.39098E-03
rms(prec ) = 0.44326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
8.4335 5.3087 2.6986 2.6986 2.0232 2.0232 1.4859 1.4859 1.0940 1.0940
1.1355 1.1355 1.0899 0.9477 0.9477 0.9356 0.9356 0.7788 0.7788 0.7540
0.7540 0.4075 0.3411 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.87044041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22296229
PAW double counting = 18925.48887879 -18781.02636457
entropy T*S EENTRO = 0.04960366
eigenvalues EBANDS = -2133.43137164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49766806 eV
energy without entropy = -383.54727172 energy(sigma->0) = -383.51420261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7291745E-04 (-0.3633624E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1484542 magnetization
Broyden mixing:
rms(total) = 0.38453E-03 rms(broyden)= 0.38343E-03
rms(prec ) = 0.42131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
8.4911 5.5980 2.6929 2.6929 2.2629 2.2629 1.2067 1.2067 1.3832 1.3832
0.9792 0.9792 1.1041 1.1041 0.9249 0.9249 0.9446 0.9446 0.7992 0.7992
0.8008 0.8008 0.4075 0.2929 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.88109821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22287983
PAW double counting = 18925.34379904 -18780.88127073
entropy T*S EENTRO = 0.04959153
eigenvalues EBANDS = -2133.42070626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49774098 eV
energy without entropy = -383.54733251 energy(sigma->0) = -383.51427149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3319912E-04 (-0.1235807E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1484575 magnetization
Broyden mixing:
rms(total) = 0.15744E-03 rms(broyden)= 0.15568E-03
rms(prec ) = 0.17887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
8.5992 5.6144 2.7805 2.7805 2.2989 2.2989 1.6795 1.2709 1.2709 1.3944
1.0668 1.0668 0.9422 0.9422 0.9910 0.9910 0.9894 0.9894 0.8944 0.8944
0.7764 0.7764 0.7836 0.4075 0.2929 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.88663156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22286309
PAW double counting = 18925.33573976 -18780.87322469
entropy T*S EENTRO = 0.04962078
eigenvalues EBANDS = -2133.41520538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49777418 eV
energy without entropy = -383.54739496 energy(sigma->0) = -383.51431444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1949251E-04 (-0.1435065E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1484850 magnetization
Broyden mixing:
rms(total) = 0.15696E-03 rms(broyden)= 0.15684E-03
rms(prec ) = 0.17075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
8.6794 5.9860 3.3283 2.6047 2.2810 2.2810 1.4678 1.4678 1.4896 1.0596
1.0596 1.0578 1.0578 1.1549 1.1549 0.9331 0.9331 0.9203 0.9203 0.9631
0.7813 0.7813 0.7824 0.7824 0.4075 0.2929 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.89247717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22284121
PAW double counting = 18925.27457414 -18780.81204168
entropy T*S EENTRO = 0.04961623
eigenvalues EBANDS = -2133.40937022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49779367 eV
energy without entropy = -383.54740990 energy(sigma->0) = -383.51433241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1071856E-04 (-0.4304511E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1484791 magnetization
Broyden mixing:
rms(total) = 0.11720E-03 rms(broyden)= 0.11698E-03
rms(prec ) = 0.12916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
8.7658 6.2793 3.7757 2.5815 2.0874 2.0874 1.8827 1.8827 1.0715 1.0715
1.2212 1.2212 1.1079 1.1079 1.1071 1.1071 0.9421 0.9421 0.9352 0.9352
0.8183 0.8183 0.7756 0.7756 0.7677 0.4075 0.2929 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.89628890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22295390
PAW double counting = 18925.25027486 -18780.78776667
entropy T*S EENTRO = 0.04961151
eigenvalues EBANDS = -2133.40565291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49780439 eV
energy without entropy = -383.54741590 energy(sigma->0) = -383.51434156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9270087E-05 (-0.5060362E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1484791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.82735823
-Hartree energ DENC = -20551.89905438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22299271
PAW double counting = 18925.25215342 -18780.78965125
entropy T*S EENTRO = 0.04961293
eigenvalues EBANDS = -2133.40293091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49781366 eV
energy without entropy = -383.54742659 energy(sigma->0) = -383.51435130
--------------------------------------------------------------------------------------------------------
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 -57.5838 2 -57.4196 3 -57.9685 4 -57.6526 5 -57.5691
6 -58.0286 7 -93.0643 8 -93.5229 9 -93.0517 10 -92.7849
11 -92.7735 12 -93.1821 13 -93.5814 14 -93.1322 15 -92.8326
16 -92.7950 17 -79.3643 18 -79.7087 19 -80.4354 20 -80.2445
21 -79.5153 22 -79.8067 23 -80.5022 24 -80.3060 25 -71.9784
26 -72.2231 27 -72.2475 28 -71.9407 29 -72.1565 30 -72.3257
31 -41.7038 32 -41.6080 33 -43.4094 34 -41.2184 35 -41.1722
36 -41.2797 37 -41.7662 38 -41.7997 39 -41.7341 40 -44.7582
41 -44.6861 42 -39.7581 43 -39.7469 44 -39.6981 45 -39.7775
46 -39.7211 47 -39.8003 48 -42.9185 49 -42.9300 50 -42.9147
51 -42.9741 52 -41.7717 53 -41.6860 54 -43.5460 55 -41.3934
56 -41.3325 57 -41.4748 58 -41.8211 59 -41.8513 60 -41.7981
61 -44.8225 62 -44.7541 63 -39.9203 64 -39.8223 65 -39.8567
66 -39.8296 67 -39.7458 68 -39.8082 69 -42.9096 70 -42.9209
71 -43.0380 72 -43.0490
E-fermi : -5.1851 XC(G=0): -1.0337 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0672 2.00000
2 -25.0099 2.00000
3 -24.5240 2.00000
4 -24.4506 2.00000
5 -24.1581 2.00000
6 -24.0585 2.00000
7 -23.6493 2.00000
8 -23.5259 2.00000
9 -20.5193 2.00000
10 -20.5164 2.00000
11 -20.3234 2.00000
12 -20.3231 2.00000
13 -19.5573 2.00000
14 -19.5424 2.00000
15 -17.3012 2.00000
16 -17.2287 2.00000
17 -16.8128 2.00000
18 -16.7003 2.00000
19 -16.4090 2.00000
20 -16.2754 2.00000
21 -13.7160 2.00000
22 -13.5939 2.00000
23 -13.3732 2.00000
24 -13.2318 2.00000
25 -12.8134 2.00000
26 -12.7654 2.00000
27 -12.5700 2.00000
28 -12.5130 2.00000
29 -12.2699 2.00000
30 -12.1392 2.00000
31 -11.7037 2.00000
32 -11.6261 2.00000
33 -11.4436 2.00000
34 -11.3475 2.00000
35 -11.3118 2.00000
36 -11.2983 2.00000
37 -10.5609 2.00000
38 -10.5188 2.00000
39 -10.2490 2.00000
40 -10.1760 2.00000
41 -10.0143 2.00000
42 -9.9241 2.00000
43 -9.8575 2.00000
44 -9.7852 2.00000
45 -9.6604 2.00000
46 -9.6382 2.00000
47 -9.5525 2.00000
48 -9.5071 2.00000
49 -9.4543 2.00000
50 -9.3900 2.00000
51 -9.2808 2.00000
52 -9.1843 2.00000
53 -9.1562 2.00000
54 -9.0992 2.00000
55 -9.0797 2.00000
56 -8.9453 2.00000
57 -8.8071 2.00000
58 -8.7191 2.00000
59 -8.6429 2.00000
60 -8.6298 2.00000
61 -8.4777 2.00000
62 -8.4461 2.00000
63 -8.2255 2.00000
64 -8.1859 2.00000
65 -8.1079 2.00000
66 -8.0733 2.00000
67 -7.9291 2.00000
68 -7.9268 2.00000
69 -7.8622 2.00000
70 -7.7919 2.00000
71 -7.5407 2.00000
72 -7.4672 2.00000
73 -7.4383 2.00000
74 -7.3508 2.00000
75 -7.1994 2.00000
76 -7.1140 2.00000
77 -7.0720 2.00000
78 -7.0358 2.00000
79 -6.8783 2.00000
80 -6.8533 2.00000
81 -6.7722 2.00000
82 -6.7330 2.00000
83 -6.7109 2.00000
84 -6.5639 2.00000
85 -6.0989 2.00000
86 -6.0470 2.00000
87 -5.9523 2.00000
88 -5.8959 2.00001
89 -5.3938 2.05818
90 -5.3818 2.04676
91 -5.3484 1.98839
92 -5.3214 1.90666
93 -0.8345 -0.00000
94 -0.7642 -0.00000
95 -0.3725 -0.00000
96 -0.3236 -0.00000
97 -0.2003 -0.00000
98 -0.1084 -0.00000
99 -0.0513 -0.00000
100 -0.0269 -0.00000
101 0.1465 0.00000
102 0.2469 0.00000
103 0.2865 0.00000
104 0.3414 0.00000
105 0.3816 0.00000
106 0.4071 0.00000
107 0.5208 0.00000
108 0.5290 0.00000
109 0.5534 0.00000
110 0.6093 0.00000
111 0.6449 0.00000
112 0.6649 0.00000
113 0.6766 0.00000
114 0.7032 0.00000
115 0.7511 0.00000
116 0.7727 0.00000
117 0.8040 0.00000
118 0.8194 0.00000
119 0.8363 0.00000
120 0.8513 0.00000
121 0.9071 0.00000
122 0.9226 0.00000
123 0.9272 0.00000
124 1.0470 0.00000
125 1.0553 0.00000
126 1.0825 0.00000
127 1.0976 0.00000
128 1.1155 0.00000
129 1.1584 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 17.999 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.60523 3841.55553 5329.65372 626.05146 -454.73650 1360.35376
Hartree 7007.70422 5973.14006 7571.04896 527.06195 -382.14559 1314.40157
E(xc) -723.85170 -724.11473 -723.92181 0.27941 -0.29556 -0.06886
Local -14022.93657-11803.62614-14867.98144 -1145.23607 815.18277 -2676.79770
n-local -65.33250 -62.99975 -64.68746 -0.08049 -0.33790 -1.60516
augment 10.96353 10.20227 10.07388 -0.35611 1.46596 -0.03787
Kinetic 2746.23703 2742.18949 2721.92556 -7.53348 20.81295 3.62132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8480156 -10.8905102 -11.1258368 0.1866661 -0.0538650 -0.1329444
in kB -1.9311605 -1.9387254 -1.9806182 0.0332302 -0.0095890 -0.0236667
external PRESSURE = -1.9501680 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.329E+01 0.209E-03 -.540E-04 0.143E-03
0.551E+02 0.182E+03 0.276E+02 -.548E+02 -.179E+03 -.274E+02 -.311E+00 -.305E+01 -.257E+00 0.243E-03 0.680E-04 0.131E-03
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.252E+00 0.136E-03 0.291E-04 0.442E-04
-.127E+03 -.293E+02 -.105E+03 0.125E+03 0.295E+02 0.102E+03 0.268E+01 -.154E+00 0.257E+01 -.109E-03 0.137E-03 0.358E-04
0.775E+02 -.575E+02 -.914E+02 -.746E+02 0.569E+02 0.901E+02 -.284E+01 0.620E+00 0.124E+01 -.529E-03 0.204E-03 -.662E-04
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.222E+01 0.167E+01 0.125E+01 -.137E-03 -.104E-03 0.877E-04
0.817E+02 0.546E+02 -.167E+01 -.839E+02 -.565E+02 0.572E-01 0.218E+01 0.182E+01 0.160E+01 0.417E-03 0.202E-04 0.290E-03
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.233E+02 0.144E+00 0.286E+01 -.163E+01 0.173E-03 -.837E-04 0.860E-04
-.263E+02 -.159E+03 0.262E+02 0.279E+02 0.162E+03 -.274E+02 -.167E+01 -.250E+01 0.121E+01 0.482E-03 -.575E-03 0.392E-03
-.517E+02 0.955E+02 0.756E+02 0.533E+02 -.964E+02 -.765E+02 -.159E+01 0.915E+00 0.922E+00 -.686E-03 0.648E-03 0.265E-03
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-.312E+02 -.495E+02 -.466E+02 0.295E+02 0.523E+02 0.471E+02 0.174E+01 -.278E+01 -.483E+00 -.168E-03 0.801E-04 -.857E-04
-.400E+02 -.881E+02 -.563E+02 0.380E+02 0.878E+02 0.589E+02 0.203E+01 0.378E+00 -.265E+01 -.145E-03 -.543E-04 0.201E-04
-.206E+03 0.101E+03 0.506E+02 0.208E+03 -.104E+03 -.520E+02 -.191E+01 0.224E+01 0.147E+01 0.471E-03 0.938E-03 0.407E-04
0.553E+02 0.986E+02 0.869E+02 -.571E+02 -.991E+02 -.886E+02 0.180E+01 0.600E+00 0.177E+01 -.132E-02 0.821E-03 -.452E-04
0.777E+02 0.110E+03 -.101E+03 -.791E+02 -.110E+03 0.103E+03 0.151E+01 0.239E+00 -.151E+01 -.452E-03 0.170E-03 0.774E-03
-.889E+02 -.649E+02 0.261E+03 0.125E+03 0.622E+02 -.271E+03 -.360E+02 0.275E+01 0.104E+02 0.345E-03 -.875E-04 0.153E-03
0.718E+02 -.557E+02 -.103E+03 -.786E+02 0.528E+02 0.121E+03 0.684E+01 0.291E+01 -.176E+02 0.798E-03 -.228E-03 0.545E-03
0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 0.209E-03 -.126E-03 -.814E-05
0.231E+03 -.228E+03 -.518E+02 -.215E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.852E+01 0.153E-03 -.164E-03 0.182E-03
-.291E+02 0.232E+02 0.291E+03 0.139E+02 -.520E+02 -.310E+03 0.153E+02 0.288E+02 0.186E+02 -.422E-03 0.236E-03 -.375E-03
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-.837E+02 -.118E+03 0.250E+03 0.732E+02 0.852E+02 -.255E+03 0.106E+02 0.328E+02 0.557E+01 -.145E-03 -.222E-04 -.181E-03
-.307E+03 -.171E+03 -.281E+02 0.334E+03 0.157E+03 0.469E+01 -.264E+02 0.139E+02 0.234E+02 -.158E-03 -.626E-04 0.715E-04
-.996E+01 0.493E+02 -.612E+01 0.983E+01 -.509E+02 0.653E+01 0.106E+00 0.162E+01 -.400E+00 0.177E-03 0.334E-03 0.348E-03
0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.311E+01 0.156E-03 -.286E-04 -.307E-03
0.431E+01 -.120E+03 0.665E+02 -.181E+02 0.120E+03 -.712E+02 0.137E+02 -.138E+00 0.469E+01 -.117E-02 -.358E-04 -.144E-03
-.360E+02 0.128E+03 0.372E+00 0.350E+02 -.128E+03 -.154E+00 0.988E+00 0.681E+00 -.402E+00 -.448E-03 0.719E-03 0.369E-03
-.648E+02 0.782E+02 -.210E+03 0.513E+02 -.835E+02 0.215E+03 0.133E+02 0.531E+01 -.594E+01 0.486E-05 0.247E-03 0.558E-03
-.713E+02 0.182E+03 0.997E+02 0.575E+02 -.183E+03 -.106E+03 0.138E+02 0.123E+01 0.597E+01 0.266E-03 0.478E-04 0.102E-03
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.487E-04 -.243E-05 0.438E-04
0.860E+01 -.737E+02 -.428E+02 -.747E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.527E-04 -.239E-04 0.421E-04
0.448E+02 -.464E+02 0.774E+02 -.509E+02 0.498E+02 -.814E+02 0.613E+01 -.336E+01 0.395E+01 0.524E-04 -.173E-04 0.635E-05
0.260E+02 0.632E+02 -.495E+02 -.267E+02 -.655E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.650E-04 0.247E-04 0.393E-04
-.368E+02 0.599E+02 0.338E+02 0.414E+02 -.618E+02 -.357E+02 -.465E+01 0.190E+01 0.196E+01 0.582E-04 0.222E-04 0.369E-04
0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.434E-04 0.899E-06 0.766E-05
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.128E-04 0.709E-05 -.153E-04
0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.201E-04 0.508E-05 0.431E-04
0.250E+01 0.677E+02 0.277E+02 0.755E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.498E-04 -.801E-05 -.362E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.169E-04 -.704E-05 -.337E-04
0.113E+03 0.269E+00 -.449E+02 -.120E+03 -.214E+01 0.482E+02 0.736E+01 0.186E+01 -.336E+01 -.310E-04 -.322E-04 0.589E-04
-.128E+02 -.344E+02 0.485E+02 0.139E+02 0.352E+02 -.514E+02 -.102E+01 -.864E+00 0.287E+01 0.804E-04 -.771E-04 0.132E-03
0.764E+01 -.627E+02 -.270E+02 -.770E+01 0.652E+02 0.290E+02 0.638E-01 -.246E+01 -.190E+01 0.796E-04 -.152E-03 0.115E-04
-.139E+02 0.412E+02 -.855E+01 0.154E+02 -.433E+02 0.101E+02 -.148E+01 0.213E+01 -.160E+01 -.250E-03 0.182E-03 -.530E-04
-.725E+01 0.227E+02 0.563E+02 0.737E+01 -.235E+02 -.593E+02 -.127E+00 0.729E+00 0.300E+01 -.966E-04 0.125E-03 0.158E-03
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.320E+00 0.195E+01 0.205E+01 0.125E+01 0.632E-04 0.163E-03 0.419E-04
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.134E-03 0.172E-03 -.825E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.215E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 0.344E-03 -.947E-04 0.712E-05
-.188E+02 -.432E+02 -.785E+02 0.222E+02 0.474E+02 0.832E+02 -.337E+01 -.420E+01 -.473E+01 -.136E-03 -.180E-03 -.278E-03
-.421E+02 -.387E+02 0.687E+02 0.469E+02 0.409E+02 -.736E+02 -.483E+01 -.217E+01 0.489E+01 -.340E-03 -.987E-04 0.197E-03
-.985E+00 -.543E+02 -.593E+02 0.213E+01 0.575E+02 0.657E+02 -.118E+01 -.322E+01 -.634E+01 -.202E-03 -.169E-03 -.291E-03
-.203E+02 -.103E+02 -.858E+02 0.198E+02 0.104E+02 0.910E+02 0.549E+00 -.104E+00 -.523E+01 -.337E-04 0.338E-04 0.359E-04
-.936E+02 0.161E+02 -.781E+01 0.985E+02 -.179E+02 0.696E+01 -.490E+01 0.182E+01 0.846E+00 -.450E-05 0.239E-04 -.129E-05
-.362E+02 -.626E+02 0.744E+02 0.392E+02 0.695E+02 -.773E+02 -.299E+01 -.687E+01 0.288E+01 -.768E-04 -.440E-04 -.295E-04
0.145E+02 -.408E+01 -.813E+02 -.146E+02 0.309E+01 0.866E+02 0.436E-01 0.100E+01 -.530E+01 -.106E-03 0.592E-04 0.115E-04
0.416E+02 0.249E+02 0.523E+01 -.448E+02 -.286E+02 -.757E+01 0.324E+01 0.367E+01 0.235E+01 -.200E-03 0.748E-04 -.600E-04
0.404E+02 -.652E+02 -.102E+02 -.425E+02 0.700E+02 0.947E+01 0.213E+01 -.481E+01 0.788E+00 -.119E-03 -.797E-05 -.183E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 -.309E-04 -.308E-04 0.132E-04
0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.226E+00 -.557E+00 -.532E+01 -.315E-04 -.204E-04 0.590E-04
0.620E+02 -.147E+02 -.414E+00 -.668E+02 0.124E+02 -.688E+00 0.474E+01 0.232E+01 0.110E+01 -.671E-04 -.389E-04 0.837E-05
-.353E+02 -.889E+02 0.867E+02 0.373E+02 0.952E+02 -.917E+02 -.203E+01 -.627E+01 0.504E+01 -.144E-04 -.111E-05 -.555E-04
-.372E+02 -.903E+02 -.711E+02 0.375E+02 0.964E+02 0.768E+02 -.341E+00 -.606E+01 -.569E+01 -.197E-04 0.153E-04 0.622E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.730E+00 0.156E+00 0.298E+01 0.966E-04 0.161E-03 -.932E-04
-.711E+02 0.256E+02 -.192E+02 0.735E+02 -.264E+02 0.208E+02 -.243E+01 0.838E+00 -.170E+01 0.135E-03 0.700E-04 0.567E-04
0.374E+02 0.436E+02 -.231E+00 -.401E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.984E+00 -.335E-03 0.259E-04 0.474E-04
0.705E+01 0.129E+01 0.522E+02 -.758E+01 0.483E+00 -.546E+02 0.539E+00 -.179E+01 0.248E+01 -.210E-03 0.225E-03 -.142E-03
0.374E+02 -.281E+01 -.277E+02 -.398E+02 0.484E+01 0.279E+02 0.232E+01 -.202E+01 -.211E+00 -.192E-03 0.108E-03 0.593E-04
0.186E+02 0.570E+02 -.251E+02 -.197E+02 -.599E+02 0.255E+02 0.109E+01 0.286E+01 -.407E+00 -.126E-03 -.379E-04 0.104E-03
-.281E+02 -.580E+02 -.550E+02 0.294E+02 0.649E+02 0.566E+02 -.131E+01 -.688E+01 -.166E+01 -.288E-04 0.437E-06 0.589E-04
-.756E+02 0.573E+02 -.447E+02 0.814E+02 -.615E+02 0.462E+02 -.569E+01 0.417E+01 -.148E+01 -.413E-04 0.637E-04 0.655E-04
-.702E+02 0.117E+02 0.647E+02 0.754E+02 -.101E+02 -.695E+02 -.516E+01 -.153E+01 0.478E+01 0.569E-03 0.172E-03 -.503E-03
-.350E+02 0.831E+02 -.330E+02 0.370E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.430E+01 0.220E-03 -.569E-03 0.458E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.591E+02 -.324E+02 -.234E-12 -.227E-12 0.405E-12 -.396E+02 0.590E+02 0.324E+02 -.247E-02 0.492E-02 0.369E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23001 10.56485 4.71042 0.014097 -0.002318 -0.007291
7.78902 7.96193 3.97794 0.002719 -0.011967 0.007468
3.88313 9.14033 3.22927 0.002104 -0.000798 -0.001000
19.57550 12.75148 7.47968 0.013371 0.029162 -0.001012
16.68139 11.59825 7.50128 0.013064 0.012618 -0.002584
18.07773 15.49390 7.47788 -0.007778 0.000081 -0.002439
7.84788 9.82520 4.08421 0.004047 -0.005599 -0.018059
4.82990 10.73433 3.49484 -0.002909 -0.002559 0.015794
10.59338 10.80998 5.22546 -0.026577 -0.031509 -0.016134
13.26480 9.51815 5.23286 0.021170 -0.011972 0.026185
11.02327 8.46698 7.09016 -0.000409 -0.006628 0.006258
18.39198 11.47576 6.76124 0.014409 -0.017813 0.004795
19.50560 14.48492 6.80706 -0.025923 -0.016264 -0.015430
19.29890 8.42268 6.70656 0.055448 0.020758 0.047407
17.35383 6.39198 5.65019 -0.010676 0.114143 0.055994
17.19692 7.31179 8.57020 0.109897 0.036758 0.250442
8.22512 10.48592 2.61643 0.001486 -0.009623 -0.011239
9.04879 10.23016 5.14663 0.012341 0.007912 0.005934
5.56552 11.25086 2.08129 -0.000368 0.001272 -0.003992
3.77012 11.95718 3.90013 -0.002334 -0.000800 0.004024
18.31970 11.64107 5.11558 -0.011088 0.007270 0.022751
18.98363 9.98079 7.12574 0.001542 0.014117 -0.014363
19.37819 14.26902 5.14924 0.016229 0.009222 0.003621
20.93273 15.31221 7.04210 0.023627 -0.004582 -0.014103
11.63497 9.55112 5.84881 -0.023420 -0.003137 0.011733
10.14899 9.22228 8.37151 0.006238 0.014914 0.014740
13.92131 11.11242 5.32420 -0.011100 0.023501 -0.027241
17.94072 7.38007 6.98280 -0.019481 -0.071653 -0.183616
18.25794 7.68816 9.88153 -0.167696 -0.031930 -0.138839
18.40284 5.14144 5.09086 0.036298 -0.062839 -0.000279
5.88240 9.99241 5.58728 -0.006640 -0.001142 0.007481
6.46614 11.58131 5.07265 -0.001447 0.005000 -0.001784
7.46054 10.88957 2.15448 -0.001476 -0.001365 -0.000428
7.63467 7.50150 4.96501 -0.006371 -0.006681 0.010751
8.74052 7.58053 3.57688 -0.002100 0.002698 -0.000391
6.98617 7.61935 3.30780 -0.008445 0.002301 -0.005366
3.08783 9.26451 2.47840 -0.001634 0.001191 -0.001798
3.41702 8.78548 4.16223 -0.000776 0.005569 -0.005176
4.55556 8.34422 2.87514 -0.005954 -0.001352 -0.000593
5.00985 11.71288 1.43391 -0.003250 0.004262 -0.004381
2.91804 11.71018 4.29054 0.008080 -0.003080 -0.002619
11.08365 11.20855 3.87748 0.010401 0.010460 -0.009916
10.55819 11.98550 6.13967 -0.000287 0.025503 0.024721
13.98788 8.47248 6.02390 -0.004350 0.000787 -0.010026
13.33072 9.17250 3.78399 -0.008334 -0.021813 -0.043770
10.07896 7.48371 6.48642 0.001345 0.000220 -0.004285
12.20722 7.78154 7.67966 -0.001504 0.001382 -0.004090
9.20071 9.55274 8.20762 -0.005557 -0.004658 -0.006965
10.62882 9.83116 9.03150 -0.008088 -0.010273 -0.012236
14.61220 11.41255 4.64032 0.010632 -0.011800 -0.042239
14.09707 11.55751 6.22121 -0.038254 0.006479 0.027117
19.45173 12.78256 8.57590 0.000670 -0.001980 -0.001580
20.59742 12.37699 7.29282 0.015433 0.001366 -0.002127
18.69140 12.48772 4.78868 -0.003955 -0.004743 -0.000495
16.68318 11.39984 8.58254 0.013459 0.006431 0.033152
16.02370 10.85762 7.02321 0.012932 -0.022629 0.011149
16.24609 12.59635 7.33517 0.005717 -0.003629 0.008750
18.05428 16.50235 7.03652 0.002352 0.000132 0.002515
18.13859 15.60442 8.57218 0.002162 0.003027 -0.005206
17.11520 15.01095 7.24988 0.008157 0.002901 0.003007
19.61663 15.01780 4.57966 -0.000905 -0.009914 0.006418
20.94346 16.01275 7.71082 0.000766 0.024097 0.020953
19.64621 8.32173 5.25577 -0.009225 -0.002206 -0.001243
20.47610 8.01528 7.52945 -0.016329 0.007192 -0.016525
16.10001 5.75520 6.14377 -0.005031 -0.001867 0.006418
17.10794 7.25199 4.45707 0.004005 -0.008756 0.021320
16.08404 8.30003 8.67037 -0.025460 0.005663 0.000257
16.68450 5.92338 8.75233 -0.006911 -0.012000 -0.006820
18.45336 8.66028 10.10443 0.010095 0.017137 0.004127
19.06718 7.10597 10.07760 0.043427 -0.018115 0.009001
19.14169 5.36209 4.42750 -0.002530 0.005979 -0.010267
18.68969 4.38534 5.70928 -0.013148 0.008491 -0.016341
-----------------------------------------------------------------------------------
total drift: 0.029312 -0.040171 0.015846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4978136582 eV
energy without entropy= -383.5474265880 energy(sigma->0) = -383.51435130
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.894
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 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 0.165
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 740.944
User time (sec): 663.288
System time (sec): 77.656
Elapsed time (sec): 741.800
Maximum memory used (kb): 1305336.
Average memory used (kb): N/A
Minor page faults: 405398
Major page faults: 0
Voluntary context switches: 12328