iterations/neb0_image02_iter58_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 10:11:10
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 0.205 0.529 0.309- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.74
10 0.440 0.476 0.344- 44 1.49 45 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.581 0.320 0.380- 66 1.48 65 1.49 30 1.73 28 1.76
16 0.576 0.364 0.576- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.338- 7 1.65 9 1.65
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.65 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.472- 62 0.97 13 1.67
25 0.385 0.479 0.386- 10 1.74 9 1.74 11 1.76
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.555 0.349- 50 1.01 51 1.02 10 1.73
28 0.601 0.369 0.469- 14 1.74 15 1.76 16 1.77
29 0.611 0.384 0.661- 69 1.02 70 1.03 16 1.71
30 0.615 0.256 0.342- 72 1.01 71 1.02 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.11
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.49
45 0.442 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.305- 27 1.01
51 0.467 0.578 0.409- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.10
54 0.625 0.623 0.324- 21 0.98
55 0.559 0.570 0.579- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.49
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.48
67 0.538 0.413 0.583- 16 1.50
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.677- 29 1.03
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.382- 30 1.01
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)
0.205316770 0.528984620 0.309394660
0.256935120 0.398301300 0.261877690
0.126718770 0.457494620 0.211442550
0.655360920 0.637541180 0.502558890
0.558933630 0.579265930 0.506300910
0.604961980 0.774691060 0.502684490
0.259268900 0.491510180 0.268268910
0.158373980 0.537069810 0.229022540
0.350741640 0.541085320 0.344601230
0.439640770 0.475907190 0.344179340
0.365266100 0.423998540 0.468622160
0.615712410 0.573611130 0.455971050
0.652509260 0.724224470 0.457538860
0.646307010 0.420847670 0.451500500
0.580983290 0.319738040 0.379997240
0.576176560 0.364409710 0.575575480
0.271590650 0.523077530 0.169498370
0.299286130 0.512051680 0.338468590
0.182418970 0.562755860 0.134162210
0.123190090 0.598104970 0.257439650
0.612016010 0.582052840 0.346634430
0.635988600 0.498912360 0.479405930
0.648228170 0.713152290 0.347272540
0.700044390 0.766196770 0.472204040
0.385498650 0.478518050 0.386318880
0.335728360 0.461134490 0.554246150
0.461758470 0.555436130 0.349363380
0.600991340 0.368556060 0.469029860
0.611327220 0.384249820 0.661300150
0.615221480 0.256149420 0.341969230
0.193689220 0.500783950 0.368212610
0.213234790 0.579900210 0.333217080
0.246434730 0.544616220 0.139111120
0.251576840 0.374898910 0.327383020
0.288628720 0.379112050 0.235124860
0.230196860 0.381659320 0.216774300
0.100405580 0.464058560 0.161095570
0.110921840 0.439847040 0.273389920
0.149010430 0.417536580 0.187882450
0.163828340 0.586333390 0.091767010
0.094754410 0.585387080 0.282836220
0.367271960 0.561560950 0.255263650
0.349379010 0.599891390 0.405870420
0.463621690 0.423369770 0.396290580
0.441515940 0.458108310 0.247475010
0.334053980 0.374742880 0.428076220
0.404871910 0.389618880 0.507951710
0.304037400 0.477223820 0.542126980
0.351165880 0.492410680 0.597843340
0.485077890 0.570304760 0.304525020
0.466692010 0.578437460 0.409168570
0.651454300 0.638953280 0.575695550
0.689540680 0.619531540 0.489484710
0.625040440 0.623461670 0.323739780
0.558643520 0.570389680 0.578684620
0.537400780 0.541415410 0.474847480
0.544003270 0.628737390 0.493759610
0.604269830 0.825087310 0.473097510
0.607120820 0.780441570 0.575629600
0.572811750 0.750616100 0.487848400
0.656563960 0.750138190 0.309098610
0.700497400 0.800711820 0.517954250
0.657535210 0.415827310 0.354999080
0.685366340 0.400625500 0.506452610
0.539253750 0.288409280 0.413896030
0.573094420 0.362784640 0.301311180
0.538384920 0.413083430 0.582773680
0.559432480 0.294823430 0.587553450
0.617207390 0.433008180 0.677833410
0.638469510 0.354935390 0.676647730
0.640062710 0.267333710 0.297842810
0.624659380 0.218156840 0.382422580
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)
0.20531677 0.52898462 0.30939466
0.25693512 0.39830130 0.26187769
0.12671877 0.45749462 0.21144255
0.65536092 0.63754118 0.50255889
0.55893363 0.57926593 0.50630091
0.60496198 0.77469106 0.50268449
0.25926890 0.49151018 0.26826891
0.15837398 0.53706981 0.22902254
0.35074164 0.54108532 0.34460123
0.43964077 0.47590719 0.34417934
0.36526610 0.42399854 0.46862216
0.61571241 0.57361113 0.45597105
0.65250926 0.72422447 0.45753886
0.64630701 0.42084767 0.45150050
0.58098329 0.31973804 0.37999724
0.57617656 0.36440971 0.57557548
0.27159065 0.52307753 0.16949837
0.29928613 0.51205168 0.33846859
0.18241897 0.56275586 0.13416221
0.12319009 0.59810497 0.25743965
0.61201601 0.58205284 0.34663443
0.63598860 0.49891236 0.47940593
0.64822817 0.71315229 0.34727254
0.70004439 0.76619677 0.47220404
0.38549865 0.47851805 0.38631888
0.33572836 0.46113449 0.55424615
0.46175847 0.55543613 0.34936338
0.60099134 0.36855606 0.46902986
0.61132722 0.38424982 0.66130015
0.61522148 0.25614942 0.34196923
0.19368922 0.50078395 0.36821261
0.21323479 0.57990021 0.33321708
0.24643473 0.54461622 0.13911112
0.25157684 0.37489891 0.32738302
0.28862872 0.37911205 0.23512486
0.23019686 0.38165932 0.21677430
0.10040558 0.46405856 0.16109557
0.11092184 0.43984704 0.27338992
0.14901043 0.41753658 0.18788245
0.16382834 0.58633339 0.09176701
0.09475441 0.58538708 0.28283622
0.36727196 0.56156095 0.25526365
0.34937901 0.59989139 0.40587042
0.46362169 0.42336977 0.39629058
0.44151594 0.45810831 0.24747501
0.33405398 0.37474288 0.42807622
0.40487191 0.38961888 0.50795171
0.30403740 0.47722382 0.54212698
0.35116588 0.49241068 0.59784334
0.48507789 0.57030476 0.30452502
0.46669201 0.57843746 0.40916857
0.65145430 0.63895328 0.57569555
0.68954068 0.61953154 0.48948471
0.62504044 0.62346167 0.32373978
0.55864352 0.57038968 0.57868462
0.53740078 0.54141541 0.47484748
0.54400327 0.62873739 0.49375961
0.60426983 0.82508731 0.47309751
0.60712082 0.78044157 0.57562960
0.57281175 0.75061610 0.48784840
0.65656396 0.75013819 0.30909861
0.70049740 0.80071182 0.51795425
0.65753521 0.41582731 0.35499908
0.68536634 0.40062550 0.50645261
0.53925375 0.28840928 0.41389603
0.57309442 0.36278464 0.30131118
0.53838492 0.41308343 0.58277368
0.55943248 0.29482343 0.58755345
0.61720739 0.43300818 0.67783341
0.63846951 0.35493539 0.67664773
0.64006271 0.26733371 0.29784281
0.62465938 0.21815684 0.38242258
position of ions in cartesian coordinates (Angst):
6.15950310 10.57969240 4.64091990
7.70805360 7.96602600 3.92816535
3.80156310 9.14989240 3.17163825
19.66082760 12.75082360 7.53838335
16.76800890 11.58531860 7.59451365
18.14885940 15.49382120 7.54026735
7.77806700 9.83020360 4.02403365
4.75121940 10.74139620 3.43533810
10.52224920 10.82170640 5.16901845
13.18922310 9.51814380 5.16269010
10.95798300 8.47997080 7.02933240
18.47137230 11.47222260 6.83956575
19.57527780 14.48448940 6.86308290
19.38921030 8.41695340 6.77250750
17.42949870 6.39476080 5.69995860
17.28529680 7.28819420 8.63363220
8.14771950 10.46155060 2.54247555
8.97858390 10.24103360 5.07702885
5.47256910 11.25511720 2.01243315
3.69570270 11.96209940 3.86159475
18.36048030 11.64105680 5.19951645
19.07965800 9.97824720 7.19108895
19.44684510 14.26304580 5.20908810
21.00133170 15.32393540 7.08306060
11.56495950 9.57036100 5.79478320
10.07185080 9.22268980 8.31369225
13.85275410 11.10872260 5.24045070
18.02974020 7.37112120 7.03544790
18.33981660 7.68499640 9.91950225
18.45664440 5.12298840 5.12953845
5.81067660 10.01567900 5.52318915
6.39704370 11.59800420 4.99825620
7.39304190 10.89232440 2.08666680
7.54730520 7.49797820 4.91074530
8.65886160 7.58224100 3.52687290
6.90590580 7.63318640 3.25161450
3.01216740 9.28117120 2.41643355
3.32765520 8.79694080 4.10084880
4.47031290 8.35073160 2.81823675
4.91485020 11.72666780 1.37650515
2.84263230 11.70774160 4.24254330
11.01815880 11.23121900 3.82895475
10.48137030 11.99782780 6.08805630
13.90865070 8.46739540 5.94435870
13.24547820 9.16216620 3.71212515
10.02161940 7.49485760 6.42114330
12.14615730 7.79237760 7.61927565
9.12112200 9.54447640 8.13190470
10.53497640 9.84821360 8.96765010
14.55233670 11.40609520 4.56787530
14.00076030 11.56874920 6.13752855
19.54362900 12.77906560 8.63543325
20.68622040 12.39063080 7.34227065
18.75121320 12.46923340 4.85609670
16.75930560 11.40779360 8.68026930
16.12202340 10.82830820 7.12271220
16.32009810 12.57474780 7.40639415
18.12809490 16.50174620 7.09646265
18.21362460 15.60883140 8.63444400
17.18435250 15.01232200 7.31772600
19.69691880 15.00276380 4.63647915
21.01492200 16.01423640 7.76931375
19.72605630 8.31654620 5.32498620
20.56099020 8.01251000 7.59678915
16.17761250 5.76818560 6.20844045
17.19283260 7.25569280 4.51966770
16.15154760 8.26166860 8.74160520
16.78297440 5.89646860 8.81330175
18.51622170 8.66016360 10.16750115
19.15408530 7.09870780 10.14971595
19.20188130 5.34667420 4.46764215
18.73978140 4.36313680 5.73633870
--------------------------------------------------------------------------------------------------------
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 1426 (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) : 0.1447656E+04 (-0.4419316E+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 = 13981.80835252
-Hartree energ DENC = -19500.52700367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74073143
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00719210
eigenvalues EBANDS = -1103.22331905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.65590553 eV
energy without entropy = 1447.64871342 energy(sigma->0) = 1447.65350816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223651E+04 (-0.1146658E+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 = 13981.80835252
-Hartree energ DENC = -19500.52700367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74073143
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05430420
eigenvalues EBANDS = -2326.92096578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.00537089 eV
energy without entropy = 223.95106669 energy(sigma->0) = 223.98726949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870911E+03 (-0.5839730E+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 = 13981.80835252
-Hartree energ DENC = -19500.52700367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74073143
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03446418
eigenvalues EBANDS = -2913.99221697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08572032 eV
energy without entropy = -363.12018449 energy(sigma->0) = -363.09720838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7036923E+02 (-0.7012976E+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 = 13981.80835252
-Hartree energ DENC = -19500.52700367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74073143
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03864128
eigenvalues EBANDS = -2984.36562567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45495192 eV
energy without entropy = -433.49359319 energy(sigma->0) = -433.46783234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1578643E+01 (-0.1576014E+01)
number of electron 183.9999986 magnetization
augmentation part 8.2845623 magnetization
Broyden mixing:
rms(total) = 0.42617E+01 rms(broyden)= 0.42592E+01
rms(prec ) = 0.44218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -19500.52700367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74073143
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03872301
eigenvalues EBANDS = -2985.94435059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03359511 eV
energy without entropy = -435.07231812 energy(sigma->0) = -435.04650278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594514E+02 (-0.1481148E+02)
number of electron 183.9999994 magnetization
augmentation part 6.3900536 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -19929.41291423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05176202
PAW double counting = 10126.64823213 -9981.15945677
entropy T*S EENTRO = 0.05179993
eigenvalues EBANDS = -2531.31793428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08845307 eV
energy without entropy = -389.14025300 energy(sigma->0) = -389.10571972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472297E+01 (-0.1356540E+01)
number of electron 183.9999997 magnetization
augmentation part 6.0997383 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20072.21100914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25780153
PAW double counting = 15023.19571161 -14878.42888833
entropy T*S EENTRO = 0.02899594
eigenvalues EBANDS = -2392.50882616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61615644 eV
energy without entropy = -385.64515238 energy(sigma->0) = -385.62582176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1483725E+01 (-0.2060681E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1946035 magnetization
Broyden mixing:
rms(total) = 0.43147E+00 rms(broyden)= 0.43140E+00
rms(prec ) = 0.45085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.2718 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20145.63301815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26270852
PAW double counting = 17246.04681461 -17101.49057555
entropy T*S EENTRO = 0.04606502
eigenvalues EBANDS = -2321.41448438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13243180 eV
energy without entropy = -384.17849683 energy(sigma->0) = -384.14778681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5430825E+00 (-0.1427450E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1669817 magnetization
Broyden mixing:
rms(total) = 0.13227E+00 rms(broyden)= 0.13211E+00
rms(prec ) = 0.15115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
2.2868 1.1210 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20228.27587448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45423517
PAW double counting = 18931.72641133 -18787.47638440
entropy T*S EENTRO = 0.03023516
eigenvalues EBANDS = -2242.09803023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58934933 eV
energy without entropy = -383.61958449 energy(sigma->0) = -383.59942772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5574929E-01 (-0.3972725E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1598126 magnetization
Broyden mixing:
rms(total) = 0.10397E+00 rms(broyden)= 0.10379E+00
rms(prec ) = 0.12086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.3146 1.0944 1.0326 0.7831 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20245.21858186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88665044
PAW double counting = 18990.73701034 -18846.45570535
entropy T*S EENTRO = 0.03309092
eigenvalues EBANDS = -2225.56612266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53360005 eV
energy without entropy = -383.56669096 energy(sigma->0) = -383.54463035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3723384E-01 (-0.1699604E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1550460 magnetization
Broyden mixing:
rms(total) = 0.95189E-01 rms(broyden)= 0.95004E-01
rms(prec ) = 0.11209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.2578 1.0926 1.0926 1.3057 0.9111 0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20254.34640026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10065538
PAW double counting = 19022.32742635 -18878.02418764
entropy T*S EENTRO = 0.04973767
eigenvalues EBANDS = -2216.65365584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49636621 eV
energy without entropy = -383.54610389 energy(sigma->0) = -383.51294544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9183233E-02 (-0.2216806E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1580602 magnetization
Broyden mixing:
rms(total) = 0.10611E+00 rms(broyden)= 0.10581E+00
rms(prec ) = 0.11993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.1387 1.7751 1.0589 1.0589 0.7236 0.7236 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20268.35365207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31415789
PAW double counting = 19007.38138993 -18863.02379714
entropy T*S EENTRO = 0.04983030
eigenvalues EBANDS = -2202.90517001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48718298 eV
energy without entropy = -383.53701328 energy(sigma->0) = -383.50379308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2072041E-01 (-0.2111334E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1537754 magnetization
Broyden mixing:
rms(total) = 0.83942E-01 rms(broyden)= 0.83580E-01
rms(prec ) = 0.98050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
2.0763 2.0763 1.0560 1.0560 0.8606 0.8606 0.3521 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20276.85826298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47063248
PAW double counting = 18998.42970773 -18854.05179477
entropy T*S EENTRO = 0.05420987
eigenvalues EBANDS = -2194.56101302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46646257 eV
energy without entropy = -383.52067244 energy(sigma->0) = -383.48453252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1737392E-01 (-0.6609408E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1520207 magnetization
Broyden mixing:
rms(total) = 0.31758E-01 rms(broyden)= 0.31493E-01
rms(prec ) = 0.43798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.5146 2.5146 1.0880 1.0880 0.9311 0.9311 0.8742 0.3497 0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20287.26740719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64144299
PAW double counting = 18989.03823040 -18844.63603747
entropy T*S EENTRO = 0.05032378
eigenvalues EBANDS = -2184.32569927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44908865 eV
energy without entropy = -383.49941243 energy(sigma->0) = -383.46586324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4079848E-03 (-0.4528741E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1488710 magnetization
Broyden mixing:
rms(total) = 0.60210E-01 rms(broyden)= 0.60051E-01
rms(prec ) = 0.68763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.5771 2.5771 1.1128 1.1128 0.9480 0.8540 0.8540 0.3363 0.3363 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20305.54514004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91513096
PAW double counting = 18966.20792540 -18821.76919756
entropy T*S EENTRO = 0.04840225
eigenvalues EBANDS = -2166.35667576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44949663 eV
energy without entropy = -383.49789888 energy(sigma->0) = -383.46563071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2956868E-02 (-0.9801630E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1495946 magnetization
Broyden mixing:
rms(total) = 0.30730E-01 rms(broyden)= 0.30633E-01
rms(prec ) = 0.37250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.7578 2.7578 0.9270 0.9270 1.1152 1.1152 0.9976 0.6828 0.3586 0.3586
0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20307.98630569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94561059
PAW double counting = 18963.80481143 -18819.36125563
entropy T*S EENTRO = 0.04905160
eigenvalues EBANDS = -2163.94851019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44653976 eV
energy without entropy = -383.49559137 energy(sigma->0) = -383.46289030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5606730E-02 (-0.5720356E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1491667 magnetization
Broyden mixing:
rms(total) = 0.31984E-01 rms(broyden)= 0.31942E-01
rms(prec ) = 0.36919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.4523 2.5231 1.1862 1.1862 1.0380 1.0380 1.0505 0.7397 0.7397 0.3497
0.3497 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20316.11882253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03294728
PAW double counting = 18950.89653921 -18806.44203976
entropy T*S EENTRO = 0.05030080
eigenvalues EBANDS = -2155.92112961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45214649 eV
energy without entropy = -383.50244729 energy(sigma->0) = -383.46891343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8150045E-02 (-0.3804941E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1478764 magnetization
Broyden mixing:
rms(total) = 0.14552E-01 rms(broyden)= 0.14494E-01
rms(prec ) = 0.18079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
3.8466 2.4507 1.6829 1.1294 1.1294 0.9993 0.9993 0.7768 0.7768 0.7939
0.3515 0.3515 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20324.31457853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10667840
PAW double counting = 18937.48701406 -18793.02781151
entropy T*S EENTRO = 0.04976363
eigenvalues EBANDS = -2147.81142071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46029654 eV
energy without entropy = -383.51006017 energy(sigma->0) = -383.47688441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1009944E-01 (-0.3843743E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1473575 magnetization
Broyden mixing:
rms(total) = 0.14749E-01 rms(broyden)= 0.14675E-01
rms(prec ) = 0.17180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
4.0778 2.4343 1.8451 1.1141 1.1141 1.1591 1.0751 0.8071 0.8071 0.8901
0.6313 0.3517 0.3517 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20330.02707256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14284354
PAW double counting = 18933.54855456 -18789.08966604
entropy T*S EENTRO = 0.04988838
eigenvalues EBANDS = -2142.14500197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47039598 eV
energy without entropy = -383.52028436 energy(sigma->0) = -383.48702544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6784213E-02 (-0.1397547E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1478214 magnetization
Broyden mixing:
rms(total) = 0.64322E-02 rms(broyden)= 0.64140E-02
rms(prec ) = 0.81205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
4.6113 2.4308 2.0893 1.0648 1.0648 1.2887 1.1301 1.1301 0.8100 0.8100
0.7155 0.7155 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20332.96514692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14738575
PAW double counting = 18932.19272890 -18787.73281809
entropy T*S EENTRO = 0.04927830
eigenvalues EBANDS = -2139.21866627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47718019 eV
energy without entropy = -383.52645849 energy(sigma->0) = -383.49360629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6610229E-02 (-0.5303060E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1472418 magnetization
Broyden mixing:
rms(total) = 0.70216E-02 rms(broyden)= 0.70132E-02
rms(prec ) = 0.81219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
5.8337 2.7746 2.4079 1.4074 1.0890 1.0890 1.0391 1.0391 0.8994 0.8994
0.7801 0.7801 0.6783 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20335.79361818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15677216
PAW double counting = 18932.65744675 -18788.19683617
entropy T*S EENTRO = 0.04933589
eigenvalues EBANDS = -2136.40694899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48379042 eV
energy without entropy = -383.53312631 energy(sigma->0) = -383.50023572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5357969E-02 (-0.2911276E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1473896 magnetization
Broyden mixing:
rms(total) = 0.39861E-02 rms(broyden)= 0.39824E-02
rms(prec ) = 0.46501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
6.3431 2.8664 2.3843 1.6322 1.2275 1.2275 1.1211 1.1211 0.8892 0.8892
0.8253 0.8253 0.7233 0.7233 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20337.86688902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15709806
PAW double counting = 18932.53242788 -18788.07089890
entropy T*S EENTRO = 0.04947468
eigenvalues EBANDS = -2134.34041920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48914839 eV
energy without entropy = -383.53862307 energy(sigma->0) = -383.50563995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4409000E-02 (-0.3457314E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1473708 magnetization
Broyden mixing:
rms(total) = 0.38863E-02 rms(broyden)= 0.38798E-02
rms(prec ) = 0.44873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
6.9794 3.2589 2.3522 1.9583 1.3222 1.3222 1.0440 1.0440 0.9429 0.9429
0.8074 0.8074 0.8164 0.8164 0.7606 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20338.59495118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15426228
PAW double counting = 18935.10192832 -18790.63988496
entropy T*S EENTRO = 0.04962084
eigenvalues EBANDS = -2133.61459081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49355739 eV
energy without entropy = -383.54317823 energy(sigma->0) = -383.51009767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2983156E-02 (-0.1902514E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1472819 magnetization
Broyden mixing:
rms(total) = 0.15929E-02 rms(broyden)= 0.15797E-02
rms(prec ) = 0.18658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
7.3749 3.4448 2.2593 2.0190 1.4818 1.1031 1.1031 1.1001 1.0651 0.9289
0.9289 0.7955 0.7955 0.8443 0.8443 0.7281 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20338.96166744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14861948
PAW double counting = 18937.61816678 -18793.15618257
entropy T*S EENTRO = 0.04944655
eigenvalues EBANDS = -2133.24498146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49654054 eV
energy without entropy = -383.54598709 energy(sigma->0) = -383.51302273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1063270E-02 (-0.4088655E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1473179 magnetization
Broyden mixing:
rms(total) = 0.14702E-02 rms(broyden)= 0.14650E-02
rms(prec ) = 0.16940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
7.7133 3.9753 2.4636 2.4636 1.7216 1.0887 1.0887 1.1967 1.1967 0.8913
0.8913 0.9870 0.9870 0.7936 0.7936 0.7493 0.7493 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.08794351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14662612
PAW double counting = 18937.87470266 -18793.41259932
entropy T*S EENTRO = 0.04943256
eigenvalues EBANDS = -2133.11788043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49760381 eV
energy without entropy = -383.54703637 energy(sigma->0) = -383.51408133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1471016E-02 (-0.7512488E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1472509 magnetization
Broyden mixing:
rms(total) = 0.11316E-02 rms(broyden)= 0.11310E-02
rms(prec ) = 0.12876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
8.0656 4.6381 2.5921 2.5921 1.9396 1.0883 1.0883 1.2627 0.9102 0.9102
1.0777 1.0777 1.0514 0.7936 0.7936 0.7925 0.7925 0.7248 0.3517 0.3517
0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.16891118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14406251
PAW double counting = 18938.35860404 -18793.89660642
entropy T*S EENTRO = 0.04940291
eigenvalues EBANDS = -2133.03568482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49907483 eV
energy without entropy = -383.54847774 energy(sigma->0) = -383.51554247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3965590E-03 (-0.1494466E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1472258 magnetization
Broyden mixing:
rms(total) = 0.51711E-03 rms(broyden)= 0.51558E-03
rms(prec ) = 0.60078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
8.2721 4.8967 2.6839 2.6839 2.0385 1.4951 1.1236 1.1236 1.1126 1.1126
0.8893 0.8893 0.7951 0.7951 0.9782 0.9782 0.8389 0.8389 0.7599 0.3517
0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.21462421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14357349
PAW double counting = 18938.07531226 -18793.61339165
entropy T*S EENTRO = 0.04942319
eigenvalues EBANDS = -2132.98982260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49947139 eV
energy without entropy = -383.54889458 energy(sigma->0) = -383.51594579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2084564E-03 (-0.8264956E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1472304 magnetization
Broyden mixing:
rms(total) = 0.40473E-03 rms(broyden)= 0.40270E-03
rms(prec ) = 0.45442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
8.3931 5.2492 2.7528 2.7528 2.0107 2.0107 1.1233 1.1233 1.3175 1.1530
1.1530 0.9073 0.9073 0.7936 0.7936 0.8954 0.8954 0.8076 0.8076 0.7806
0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.23376858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14317902
PAW double counting = 18937.48046788 -18793.01851303
entropy T*S EENTRO = 0.04944909
eigenvalues EBANDS = -2132.97055235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49967985 eV
energy without entropy = -383.54912893 energy(sigma->0) = -383.51616288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1181689E-03 (-0.4174439E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1472501 magnetization
Broyden mixing:
rms(total) = 0.31066E-03 rms(broyden)= 0.30944E-03
rms(prec ) = 0.34652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
8.5420 5.6474 2.9299 2.6386 2.2355 2.2355 1.1410 1.1410 1.2059 1.2059
1.0447 1.0447 0.8919 0.8919 1.0387 0.7913 0.7913 0.8315 0.8315 0.8367
0.7689 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.25252246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14310869
PAW double counting = 18937.33695660 -18792.87494873
entropy T*S EENTRO = 0.04945570
eigenvalues EBANDS = -2132.95190593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49979802 eV
energy without entropy = -383.54925371 energy(sigma->0) = -383.51628325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3863496E-04 (-0.2028514E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1472517 magnetization
Broyden mixing:
rms(total) = 0.27735E-03 rms(broyden)= 0.27712E-03
rms(prec ) = 0.30773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6680
8.5832 5.8097 3.1991 2.6062 2.3502 2.3502 1.3379 1.3379 1.0990 1.0990
1.1509 1.1509 1.1184 0.9016 0.9016 0.7927 0.7927 0.8724 0.8724 0.8087
0.8087 0.7626 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.25990953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14313709
PAW double counting = 18937.41287093 -18792.95087057
entropy T*S EENTRO = 0.04946216
eigenvalues EBANDS = -2132.94458485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49983665 eV
energy without entropy = -383.54929881 energy(sigma->0) = -383.51632404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3463690E-04 (-0.1279640E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1472442 magnetization
Broyden mixing:
rms(total) = 0.14295E-03 rms(broyden)= 0.14254E-03
rms(prec ) = 0.16075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
8.6608 6.2207 3.3770 2.5956 2.3663 2.3663 1.4865 1.4865 1.3002 1.1051
1.1051 1.1582 1.1582 0.8993 0.8993 0.7930 0.7930 1.0018 0.8742 0.8742
0.7944 0.7944 0.7504 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.26972246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14332116
PAW double counting = 18937.41822613 -18792.95624941
entropy T*S EENTRO = 0.04945950
eigenvalues EBANDS = -2132.93496432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49987129 eV
energy without entropy = -383.54933079 energy(sigma->0) = -383.51635779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1758801E-04 (-0.7982989E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1472289 magnetization
Broyden mixing:
rms(total) = 0.11834E-03 rms(broyden)= 0.11798E-03
rms(prec ) = 0.12906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
8.7092 6.4332 3.8307 2.4835 2.4835 2.1721 1.3605 1.3605 1.5298 1.4170
1.1192 1.1192 1.1374 1.1374 0.9000 0.9000 0.7932 0.7932 0.9025 0.9025
0.8343 0.8343 0.8353 0.7659 0.3517 0.3517 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.27534983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14340957
PAW double counting = 18937.47062954 -18793.00870033
entropy T*S EENTRO = 0.04945372
eigenvalues EBANDS = -2132.92938967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49988888 eV
energy without entropy = -383.54934260 energy(sigma->0) = -383.51637345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9455172E-05 (-0.3949136E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1472289 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.80835252
-Hartree energ DENC = -20339.27747931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14338497
PAW double counting = 18937.45530567 -18792.99335332
entropy T*S EENTRO = 0.04945180
eigenvalues EBANDS = -2132.92726625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49989833 eV
energy without entropy = -383.54935013 energy(sigma->0) = -383.51638226
--------------------------------------------------------------------------------------------------------
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 -57.5690 2 -57.4043 3 -57.9596 4 -57.6530 5 -57.5673
6 -58.0281 7 -93.0566 8 -93.5084 9 -93.0643 10 -92.7955
11 -92.7780 12 -93.1702 13 -93.5803 14 -93.1112 15 -92.8340
16 -92.7957 17 -79.3733 18 -79.7395 19 -80.4092 20 -80.2308
21 -79.5233 22 -79.7768 23 -80.5018 24 -80.2880 25 -71.9968
26 -72.2188 27 -72.2645 28 -71.9243 29 -72.1976 30 -72.3490
31 -41.6881 32 -41.5932 33 -43.4159 34 -41.2011 35 -41.1559
36 -41.2606 37 -41.7658 38 -41.7941 39 -41.7275 40 -44.7589
41 -44.6851 42 -39.7742 43 -39.7346 44 -39.7116 45 -39.7576
46 -39.7273 47 -39.7763 48 -42.8850 49 -42.9401 50 -42.9526
51 -42.9587 52 -41.7699 53 -41.6852 54 -43.5914 55 -41.3766
56 -41.3090 57 -41.4447 58 -41.8128 59 -41.8454 60 -41.7932
61 -44.8487 62 -44.6785 63 -39.9322 64 -39.8437 65 -39.8609
66 -39.9082 67 -39.7104 68 -39.8209 69 -42.9048 70 -42.8345
71 -43.0063 72 -43.1152
E-fermi : -5.1973 XC(G=0): -1.0372 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0671 2.00000
2 -24.9892 2.00000
3 -24.4924 2.00000
4 -24.4408 2.00000
5 -24.1542 2.00000
6 -24.0783 2.00000
7 -23.6384 2.00000
8 -23.5449 2.00000
9 -20.5254 2.00000
10 -20.5184 2.00000
11 -20.3250 2.00000
12 -20.3206 2.00000
13 -19.5654 2.00000
14 -19.5178 2.00000
15 -17.2908 2.00000
16 -17.2181 2.00000
17 -16.8025 2.00000
18 -16.6903 2.00000
19 -16.3982 2.00000
20 -16.2611 2.00000
21 -13.7024 2.00000
22 -13.5901 2.00000
23 -13.3594 2.00000
24 -13.2463 2.00000
25 -12.8142 2.00000
26 -12.7671 2.00000
27 -12.5534 2.00000
28 -12.4923 2.00000
29 -12.2866 2.00000
30 -12.1540 2.00000
31 -11.7304 2.00000
32 -11.6334 2.00000
33 -11.4434 2.00000
34 -11.3507 2.00000
35 -11.3071 2.00000
36 -11.2957 2.00000
37 -10.5615 2.00000
38 -10.5257 2.00000
39 -10.2374 2.00000
40 -10.1664 2.00000
41 -10.0071 2.00000
42 -9.9167 2.00000
43 -9.8472 2.00000
44 -9.7803 2.00000
45 -9.6507 2.00000
46 -9.6291 2.00000
47 -9.5477 2.00000
48 -9.5023 2.00000
49 -9.4621 2.00000
50 -9.3692 2.00000
51 -9.2755 2.00000
52 -9.1754 2.00000
53 -9.1458 2.00000
54 -9.0877 2.00000
55 -9.0705 2.00000
56 -8.9422 2.00000
57 -8.7943 2.00000
58 -8.7155 2.00000
59 -8.6413 2.00000
60 -8.6232 2.00000
61 -8.4856 2.00000
62 -8.4549 2.00000
63 -8.2393 2.00000
64 -8.2019 2.00000
65 -8.0978 2.00000
66 -8.0683 2.00000
67 -7.9195 2.00000
68 -7.9104 2.00000
69 -7.8582 2.00000
70 -7.7813 2.00000
71 -7.5339 2.00000
72 -7.4700 2.00000
73 -7.4378 2.00000
74 -7.3448 2.00000
75 -7.2162 2.00000
76 -7.1124 2.00000
77 -7.0710 2.00000
78 -7.0231 2.00000
79 -6.8758 2.00000
80 -6.8546 2.00000
81 -6.7786 2.00000
82 -6.7301 2.00000
83 -6.6889 2.00000
84 -6.5739 2.00000
85 -6.0997 2.00000
86 -6.0433 2.00000
87 -5.9541 2.00000
88 -5.9010 2.00001
89 -5.4017 2.05448
90 -5.3992 2.05217
91 -5.3566 1.97827
92 -5.3360 1.91507
93 -0.8357 -0.00000
94 -0.7562 -0.00000
95 -0.3814 -0.00000
96 -0.3403 -0.00000
97 -0.2072 -0.00000
98 -0.1128 -0.00000
99 -0.0544 -0.00000
100 -0.0298 -0.00000
101 0.1501 0.00000
102 0.2404 0.00000
103 0.2854 0.00000
104 0.3348 0.00000
105 0.3779 0.00000
106 0.4007 0.00000
107 0.5141 0.00000
108 0.5217 0.00000
109 0.5446 0.00000
110 0.6082 0.00000
111 0.6321 0.00000
112 0.6559 0.00000
113 0.6733 0.00000
114 0.7008 0.00000
115 0.7485 0.00000
116 0.7654 0.00000
117 0.8014 0.00000
118 0.8170 0.00000
119 0.8296 0.00000
120 0.8461 0.00000
121 0.9051 0.00000
122 0.9185 0.00000
123 0.9245 0.00000
124 1.0443 0.00000
125 1.0483 0.00000
126 1.0807 0.00000
127 1.0930 0.00000
128 1.1154 0.00000
129 1.1511 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.010
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.102 0.205 -0.039 0.015 0.032 -0.007
-3.070 1.328 -0.077 -0.162 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 0.000 -0.005 0.137 -0.003 0.005
0.205 -0.162 0.000 1.586 0.002 -0.003 0.131 -0.002
-0.039 0.036 -0.005 0.002 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
-0.007 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 5025.50171 3709.09443 5247.19950 612.08001 -445.21307 1360.52996
Hartree 7020.70630 5840.47608 7478.09816 510.94674 -374.68552 1316.83628
E(xc) -723.81627 -724.03641 -723.86504 0.27027 -0.28077 -0.12585
Local -14038.27626-11538.93944-14692.03130 -1114.78112 798.32309 -2679.84483
n-local -65.26860 -62.95212 -64.21770 0.12420 -0.27605 -1.20100
augment 10.97712 10.24635 10.03990 -0.37090 1.46586 -0.02235
Kinetic 2745.98426 2741.86308 2721.39751 -7.57533 20.01425 4.21414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4289953 -11.4852909 -10.6162281 0.6938665 -0.6522060 0.3863641
in kB -2.0345864 -2.0446081 -1.8898978 0.1235219 -0.1161055 0.0687804
external PRESSURE = -1.9896974 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.320E+02 -.105E+03 -.924E+02 0.306E+02 0.102E+03 -.112E+01 0.139E+01 0.338E+01 -.188E-04 -.605E-04 0.115E-03
0.542E+02 0.182E+03 0.254E+02 -.539E+02 -.179E+03 -.251E+02 -.293E+00 -.308E+01 -.339E+00 0.446E-04 -.618E-04 0.349E-04
0.151E+03 0.112E+03 0.242E+02 -.149E+03 -.109E+03 -.239E+02 -.168E+01 -.255E+01 -.294E+00 0.872E-05 0.263E-04 0.266E-04
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0.829E+02 -.542E+02 -.918E+02 -.800E+02 0.537E+02 0.906E+02 -.296E+01 0.546E+00 0.111E+01 0.111E-03 -.166E-05 0.132E-03
0.552E+02 -.148E+03 -.633E+02 -.530E+02 0.146E+03 0.620E+02 -.220E+01 0.169E+01 0.125E+01 0.268E-04 -.262E-04 0.106E-03
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0.113E+03 0.227E+02 -.210E+02 -.113E+03 -.256E+02 0.227E+02 0.121E+00 0.289E+01 -.168E+01 0.123E-04 -.982E-04 0.424E-04
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-.292E+02 -.479E+02 -.489E+02 0.274E+02 0.507E+02 0.493E+02 0.180E+01 -.292E+01 -.359E+00 0.118E-03 -.118E-03 -.702E-04
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0.560E+02 0.957E+02 0.864E+02 -.580E+02 -.960E+02 -.880E+02 0.207E+01 0.221E+00 0.183E+01 0.459E-03 -.252E-03 0.756E-04
0.808E+02 0.110E+03 -.970E+02 -.820E+02 -.111E+03 0.992E+02 0.114E+01 0.201E+00 -.238E+01 -.697E-04 -.151E-03 -.731E-03
-.891E+02 -.590E+02 0.262E+03 0.125E+03 0.546E+02 -.273E+03 -.355E+02 0.446E+01 0.110E+02 0.450E-04 -.127E-03 -.566E-04
0.678E+02 -.570E+02 -.102E+03 -.744E+02 0.542E+02 0.119E+03 0.668E+01 0.279E+01 -.173E+02 0.997E-04 -.179E-03 0.312E-03
0.599E+02 -.110E+03 0.243E+03 -.260E+02 0.100E+03 -.242E+03 -.338E+02 0.935E+01 -.111E+01 -.671E-05 -.123E-03 -.635E-04
0.228E+03 -.228E+03 -.547E+02 -.212E+03 0.262E+03 0.469E+02 -.161E+02 -.334E+02 0.769E+01 -.468E-04 -.178E-03 0.183E-03
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-.336E+02 0.126E+03 0.120E+01 0.325E+02 -.126E+03 -.811E+00 0.918E+00 0.633E+00 -.401E+00 0.163E-03 -.343E-03 -.451E-03
-.658E+02 0.768E+02 -.208E+03 0.539E+02 -.819E+02 0.213E+03 0.125E+02 0.502E+01 -.451E+01 0.131E-03 -.304E-04 -.472E-03
-.672E+02 0.180E+03 0.998E+02 0.531E+02 -.181E+03 -.106E+03 0.142E+02 0.119E+01 0.600E+01 -.909E-04 0.108E-03 0.374E-04
0.429E+02 0.271E+02 -.721E+02 -.446E+02 -.298E+02 0.763E+02 0.162E+01 0.265E+01 -.423E+01 -.537E-05 -.483E-05 0.401E-04
0.783E+01 -.740E+02 -.422E+02 -.670E+01 0.788E+02 0.439E+02 -.114E+01 -.485E+01 -.176E+01 -.469E-05 -.139E-04 0.376E-04
0.441E+02 -.486E+02 0.768E+02 -.501E+02 0.521E+02 -.807E+02 0.603E+01 -.356E+01 0.389E+01 0.129E-04 -.193E-04 -.144E-04
0.259E+02 0.632E+02 -.495E+02 -.267E+02 -.655E+02 0.543E+02 0.748E+00 0.234E+01 -.480E+01 0.186E-04 -.395E-06 -.231E-05
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0.487E+02 0.579E+02 0.412E+02 -.525E+02 -.596E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 0.311E-04 -.126E-04 0.102E-04
0.709E+02 0.140E+02 0.471E+02 -.748E+02 -.134E+02 -.508E+02 0.386E+01 -.587E+00 0.370E+01 0.270E-05 0.214E-05 -.101E-05
0.561E+02 0.404E+02 -.474E+02 -.584E+02 -.422E+02 0.519E+02 0.231E+01 0.178E+01 -.449E+01 -.135E-05 0.905E-05 0.218E-04
0.231E+01 0.678E+02 0.275E+02 0.931E+00 -.717E+02 -.293E+02 -.324E+01 0.395E+01 0.175E+01 0.297E-05 0.509E-05 -.672E-06
0.641E+02 -.612E+02 0.923E+02 -.688E+02 0.654E+02 -.979E+02 0.464E+01 -.412E+01 0.560E+01 -.206E-05 -.143E-04 -.264E-04
0.113E+03 0.996E+00 -.444E+02 -.120E+03 -.294E+01 0.477E+02 0.740E+01 0.194E+01 -.330E+01 -.512E-04 -.323E-04 0.547E-04
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0.720E+01 -.625E+02 -.271E+02 -.728E+01 0.649E+02 0.290E+02 0.730E-01 -.244E+01 -.189E+01 -.475E-04 -.451E-04 0.535E-04
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-.785E+01 0.230E+02 0.556E+02 0.793E+01 -.237E+02 -.585E+02 -.108E+00 0.744E+00 0.298E+01 -.394E-04 -.967E-04 -.676E-04
0.249E+02 0.598E+02 -.126E+01 -.269E+02 -.619E+02 -.121E-01 0.194E+01 0.206E+01 0.126E+01 0.906E-05 0.455E-04 0.543E-04
-.179E+02 0.434E+02 -.311E+02 0.203E+02 -.448E+02 0.323E+02 -.245E+01 0.145E+01 -.123E+01 -.769E-04 0.288E-04 0.173E-04
0.853E+02 -.183E+02 -.250E+02 -.919E+02 0.204E+02 0.238E+02 0.669E+01 -.216E+01 0.123E+01 0.236E-03 -.859E-04 0.564E-04
-.181E+02 -.445E+02 -.779E+02 0.214E+02 0.489E+02 0.827E+02 -.327E+01 -.435E+01 -.472E+01 -.128E-03 -.166E-03 -.161E-03
-.447E+02 -.383E+02 0.671E+02 0.498E+02 0.405E+02 -.721E+02 -.495E+01 -.218E+01 0.486E+01 0.271E-03 0.957E-04 -.259E-03
-.235E+01 -.551E+02 -.592E+02 0.330E+01 0.584E+02 0.654E+02 -.967E+00 -.329E+01 -.628E+01 0.445E-04 0.148E-03 0.346E-03
-.205E+02 -.102E+02 -.856E+02 0.200E+02 0.103E+02 0.908E+02 0.520E+00 -.898E-01 -.523E+01 -.454E-06 0.711E-05 0.176E-04
-.933E+02 0.156E+02 -.704E+01 0.982E+02 -.174E+02 0.615E+01 -.492E+01 0.175E+01 0.891E+00 -.919E-06 -.103E-04 -.109E-04
-.372E+02 -.615E+02 0.755E+02 0.404E+02 0.684E+02 -.786E+02 -.318E+01 -.681E+01 0.305E+01 0.988E-05 -.504E-04 -.237E-04
0.157E+02 -.456E+01 -.808E+02 -.157E+02 0.367E+01 0.861E+02 0.989E-01 0.890E+00 -.531E+01 -.722E-06 0.767E-05 0.370E-04
0.442E+02 0.261E+02 0.571E+01 -.474E+02 -.298E+02 -.799E+01 0.317E+01 0.372E+01 0.230E+01 0.520E-04 -.215E-04 0.519E-04
0.421E+02 -.636E+02 -.903E+01 -.443E+02 0.683E+02 0.814E+01 0.220E+01 -.475E+01 0.895E+00 0.201E-04 0.150E-04 0.415E-04
0.113E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.162E+02 0.156E+00 -.492E+01 0.214E+01 0.136E-05 -.235E-04 0.250E-04
0.429E+01 -.352E+02 -.733E+02 -.403E+01 0.358E+02 0.786E+02 -.243E+00 -.580E+00 -.531E+01 -.785E-08 -.494E-05 0.404E-04
0.624E+02 -.142E+02 -.684E+00 -.671E+02 0.119E+02 -.395E+00 0.475E+01 0.231E+01 0.108E+01 0.945E-05 0.284E-06 0.249E-04
-.362E+02 -.880E+02 0.874E+02 0.383E+02 0.944E+02 -.925E+02 -.215E+01 -.626E+01 0.512E+01 0.173E-04 -.707E-05 -.493E-04
-.371E+02 -.887E+02 -.718E+02 0.374E+02 0.944E+02 0.774E+02 -.360E+00 -.584E+01 -.570E+01 -.563E-05 -.109E-04 0.283E-04
-.458E+02 0.149E+02 0.512E+02 0.466E+02 -.150E+02 -.543E+02 -.710E+00 0.159E+00 0.301E+01 -.152E-04 -.622E-04 0.137E-04
-.707E+02 0.255E+02 -.192E+02 0.732E+02 -.264E+02 0.210E+02 -.244E+01 0.836E+00 -.173E+01 -.173E-04 -.384E-04 -.697E-04
0.379E+02 0.426E+02 -.737E+00 -.406E+02 -.440E+02 0.174E+01 0.263E+01 0.132E+01 -.102E+01 0.882E-04 -.145E-04 -.211E-04
0.736E+01 0.412E+00 0.518E+02 -.792E+01 0.152E+01 -.544E+02 0.533E+00 -.184E+01 0.252E+01 0.696E-04 -.798E-04 0.451E-04
0.386E+02 -.262E+01 -.270E+02 -.409E+02 0.452E+01 0.272E+02 0.232E+01 -.196E+01 -.232E+00 -.214E-04 -.186E-04 -.583E-04
0.186E+02 0.567E+02 -.247E+02 -.196E+02 -.596E+02 0.251E+02 0.108E+01 0.287E+01 -.402E+00 0.834E-07 -.278E-04 -.107E-03
-.260E+02 -.576E+02 -.561E+02 0.271E+02 0.641E+02 0.578E+02 -.116E+01 -.676E+01 -.179E+01 0.356E-04 0.173E-03 0.283E-05
-.741E+02 0.562E+02 -.462E+02 0.791E+02 -.599E+02 0.477E+02 -.541E+01 0.396E+01 -.162E+01 0.153E-03 -.112E-03 -.271E-04
-.697E+02 0.113E+02 0.642E+02 0.747E+02 -.984E+01 -.688E+02 -.511E+01 -.152E+01 0.468E+01 -.184E-03 -.253E-04 0.188E-03
-.343E+02 0.836E+02 -.326E+02 0.363E+02 -.893E+02 0.370E+02 -.197E+01 0.553E+01 -.432E+01 -.777E-04 0.231E-03 -.141E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.592E+02 -.339E+02 0.497E-13 0.128E-12 -.270E-12 -.388E+02 0.591E+02 0.340E+02 0.304E-03 -.461E-02 0.122E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15950 10.57969 4.64092 0.052331 -0.008344 0.028368
7.70805 7.96603 3.92817 0.020165 -0.012380 -0.003358
3.80156 9.14989 3.17164 0.003121 -0.006156 -0.000142
19.66083 12.75082 7.53838 0.004617 0.090321 0.012241
16.76801 11.58532 7.59451 -0.068560 0.018098 -0.011264
18.14886 15.49382 7.54027 0.004872 0.004260 -0.001667
7.77807 9.83020 4.02403 -0.171033 -0.077961 -0.078572
4.75122 10.74140 3.43534 0.017594 0.036064 0.000126
10.52225 10.82171 5.16902 -0.073628 0.079096 0.016364
13.18922 9.51814 5.16269 0.003730 0.004143 -0.070179
10.95798 8.47997 7.02933 0.037372 -0.051117 0.145469
18.47137 11.47222 6.83957 0.053011 -0.117815 0.080191
19.57528 14.48449 6.86308 0.024430 0.016490 0.060967
19.38921 8.41695 6.77251 -0.078462 0.075603 0.087952
17.42950 6.39476 5.69996 0.109700 -0.057785 0.242584
17.28530 7.28819 8.63363 -0.108965 0.074873 -0.197457
8.14772 10.46155 2.54248 -0.022123 0.071830 -0.067719
8.97858 10.24103 5.07703 0.104248 0.036669 0.084136
5.47257 11.25512 2.01243 0.051710 -0.033397 0.088437
3.69570 11.96210 3.86159 0.041970 -0.004853 -0.032158
18.36048 11.64106 5.19952 -0.031751 -0.071008 -0.039899
19.07966 9.97825 7.19109 -0.030408 0.018534 -0.025700
19.44685 14.26305 5.20909 -0.042463 -0.083072 0.006381
21.00133 15.32394 7.08306 -0.019691 0.127806 0.153028
11.56496 9.57036 5.79478 0.045069 -0.046841 -0.016294
10.07185 9.22269 8.31369 -0.108439 -0.009328 -0.114617
13.85275 11.10872 5.24045 -0.030658 0.059993 0.163421
18.02974 7.37112 7.03545 -0.104189 -0.084126 -0.015155
18.33982 7.68500 9.91950 0.586920 -0.067589 0.389871
18.45664 5.12299 5.12954 0.062242 0.253586 -0.240545
5.81068 10.01568 5.52319 0.003112 -0.005372 0.008338
6.39704 11.59800 4.99826 -0.011965 0.002237 -0.014470
7.39304 10.89232 2.08667 0.041488 -0.053215 0.041204
7.54731 7.49798 4.91075 -0.002365 0.018081 0.008651
8.65886 7.58224 3.52687 -0.007603 -0.007676 0.001347
6.90591 7.63319 3.25161 0.001160 -0.001081 0.000715
3.01217 9.28117 2.41643 -0.021108 -0.004172 -0.012693
3.32766 8.79694 4.10085 -0.000493 0.001238 0.005004
4.47031 8.35073 2.81824 0.002429 -0.003779 0.001452
4.91485 11.72667 1.37651 -0.053492 0.045072 -0.065260
2.84263 11.70774 4.24254 -0.040725 -0.009102 0.014726
11.01816 11.23122 3.82895 0.015705 0.007760 -0.051065
10.48137 11.99783 6.08806 -0.011524 -0.021465 -0.004205
13.90865 8.46740 5.94436 0.014715 -0.024304 0.031305
13.24548 9.16217 3.71213 -0.021915 -0.002288 0.007804
10.02162 7.49486 6.42114 -0.025601 -0.022176 -0.015563
12.14616 7.79238 7.61928 -0.057766 0.046068 -0.032795
9.12112 9.54448 8.13190 0.071912 -0.034603 0.022690
10.53498 9.84821 8.96765 0.043959 0.025735 0.029778
14.55234 11.40610 4.56788 0.078280 0.005978 -0.098855
14.00076 11.56875 6.13753 -0.011698 -0.031081 -0.047643
19.54363 12.77907 8.63543 0.019441 0.011778 0.002122
20.68622 12.39063 7.34227 -0.002282 -0.026757 0.000273
18.75121 12.46923 4.85610 0.024651 0.085103 -0.025631
16.75931 11.40779 8.68027 0.042361 -0.005890 -0.011241
16.12202 10.82831 7.12271 -0.015292 0.008718 0.024912
16.32010 12.57475 7.40639 0.007823 -0.026627 0.008619
18.12809 16.50175 7.09646 -0.006670 -0.013832 0.002620
18.21362 15.60883 8.63444 0.009225 -0.008654 -0.022443
17.18435 15.01232 7.31773 0.010461 0.005828 -0.001045
19.69692 15.00276 4.63648 0.025414 0.076932 -0.054992
21.01492 16.01424 7.76931 -0.001609 -0.145301 -0.144437
19.72606 8.31655 5.32499 0.049468 -0.002405 -0.095127
20.56099 8.01251 7.59679 0.040681 -0.023920 0.009927
16.17761 5.76819 6.20844 -0.037541 -0.007824 -0.019131
17.19283 7.25569 4.51967 -0.030167 0.087540 -0.134500
16.15155 8.26167 8.74161 0.052347 -0.050726 -0.043773
16.78297 5.89647 8.81330 0.018118 -0.033009 -0.010668
18.51622 8.66016 10.16750 -0.041168 -0.221531 -0.067061
19.15409 7.09871 10.14972 -0.412905 0.315707 -0.128924
19.20188 5.34667 4.46764 -0.122568 -0.035968 0.091973
18.73978 4.36314 5.73634 0.030973 -0.156613 0.143253
-----------------------------------------------------------------------------------
total drift: -0.026402 -0.029577 0.026584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4998983303 eV
energy without entropy= -383.5493501312 energy(sigma->0) = -383.51638226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.503 0.017 2.191
7 0.667 0.961 0.336 1.964
8 0.672 0.958 0.317 1.947
9 0.677 0.963 0.267 1.907
10 0.679 0.985 0.239 1.903
11 0.679 0.980 0.235 1.894
12 0.666 0.961 0.336 1.963
13 0.672 0.958 0.317 1.948
14 0.674 0.967 0.275 1.916
15 0.679 0.981 0.234 1.895
16 0.679 0.981 0.239 1.899
17 1.243 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.951 0.010 4.205
22 1.234 2.975 0.004 4.214
23 1.241 2.955 0.010 4.206
24 1.245 2.940 0.010 4.196
25 0.974 2.197 0.006 3.177
26 0.964 2.231 0.014 3.209
27 0.964 2.237 0.014 3.214
28 0.975 2.192 0.006 3.172
29 0.959 2.238 0.013 3.211
30 0.965 2.231 0.014 3.209
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 0.162 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 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.159 0.004 0.000 0.164
70 0.158 0.004 0.000 0.162
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
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): 720.303
User time (sec): 648.753
System time (sec): 71.550
Elapsed time (sec): 722.810
Maximum memory used (kb): 1304684.
Average memory used (kb): N/A
Minor page faults: 372418
Major page faults: 0
Voluntary context switches: 13028