iterations/neb0_image06_iter57_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 09:59:01
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 0.217 0.526 0.329- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.139 0.455 0.231- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.651 0.641 0.483- 52 1.10 53 1.11 12 1.85 13 1.87
5 0.560 0.581 0.512- 56 1.09 55 1.10 57 1.12 12 1.85
6 0.593 0.776 0.481- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.271 0.489 0.288- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.171 0.535 0.249- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.361 0.539 0.363- 42 1.47 43 1.50 18 1.63 25 1.75
10 0.445 0.472 0.348- 44 1.47 45 1.53 27 1.73 25 1.74
11 0.376 0.420 0.488- 46 1.48 47 1.49 26 1.74 25 1.74
12 0.611 0.578 0.443- 22 1.64 21 1.65 5 1.85 4 1.85
13 0.642 0.727 0.437- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.635 0.422 0.431- 63 1.48 64 1.50 22 1.65 28 1.74
15 0.568 0.322 0.360- 66 1.46 65 1.48 30 1.74 28 1.80
16 0.564 0.367 0.556- 68 1.49 67 1.52 29 1.69 28 1.75
17 0.284 0.519 0.188- 33 0.98 7 1.65
18 0.309 0.513 0.360- 9 1.63 7 1.64
19 0.195 0.562 0.155- 40 0.97 8 1.68
20 0.135 0.595 0.278- 41 0.96 8 1.67
21 0.596 0.587 0.338- 54 0.97 12 1.65
22 0.629 0.501 0.460- 12 1.64 14 1.65
23 0.638 0.715 0.326- 61 0.97 13 1.68
24 0.688 0.773 0.451- 62 0.98 13 1.67
25 0.394 0.472 0.402- 11 1.74 10 1.74 9 1.75
26 0.348 0.459 0.575- 49 1.02 48 1.02 11 1.74
27 0.454 0.556 0.332- 51 1.01 50 1.01 10 1.73
28 0.588 0.372 0.451- 14 1.74 16 1.75 15 1.80
29 0.598 0.386 0.642- 69 1.04 70 1.04 16 1.69
30 0.603 0.259 0.322- 72 1.01 71 1.01 15 1.74
31 0.206 0.498 0.388- 1 1.10
32 0.226 0.577 0.353- 1 1.10
33 0.259 0.542 0.159- 17 0.98
34 0.264 0.373 0.348- 2 1.10
35 0.301 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.462 0.181- 3 1.10
38 0.124 0.438 0.293- 3 1.10
39 0.161 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.107 0.582 0.304- 20 0.96
42 0.377 0.559 0.274- 9 1.47
43 0.362 0.597 0.426- 9 1.50
44 0.476 0.435 0.406- 10 1.47
45 0.449 0.438 0.257- 10 1.53
46 0.345 0.370 0.452- 11 1.48
47 0.417 0.388 0.528- 11 1.49
48 0.316 0.476 0.564- 26 1.02
49 0.364 0.490 0.618- 26 1.02
50 0.486 0.565 0.316- 27 1.01
51 0.445 0.584 0.385- 27 1.01
52 0.644 0.643 0.555- 4 1.10
53 0.687 0.629 0.474- 4 1.11
54 0.610 0.624 0.307- 21 0.97
55 0.563 0.585 0.584- 5 1.10
56 0.545 0.533 0.493- 5 1.09
57 0.537 0.622 0.488- 5 1.12
58 0.592 0.827 0.452- 6 1.10
59 0.595 0.782 0.554- 6 1.10
60 0.561 0.752 0.467- 6 1.10
61 0.644 0.753 0.287- 23 0.97
62 0.688 0.805 0.499- 24 0.98
63 0.645 0.417 0.335- 14 1.48
64 0.674 0.400 0.486- 14 1.50
65 0.527 0.290 0.394- 15 1.48
66 0.560 0.364 0.282- 15 1.46
67 0.526 0.416 0.565- 16 1.52
68 0.546 0.298 0.568- 16 1.49
69 0.605 0.435 0.659- 29 1.04
70 0.627 0.357 0.657- 29 1.04
71 0.627 0.270 0.278- 30 1.01
72 0.612 0.220 0.362- 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)
0.217324890 0.526402500 0.329195080
0.269741200 0.395825880 0.282298410
0.139444300 0.455092420 0.230890900
0.650981360 0.641332740 0.482917830
0.559575320 0.581300290 0.511543240
0.593046320 0.775846020 0.481247060
0.271179880 0.489239680 0.287934490
0.170856520 0.534768390 0.248979520
0.360978930 0.538711460 0.362800180
0.445300970 0.471750080 0.348416370
0.376414110 0.420310500 0.487853220
0.610726990 0.577903140 0.443046290
0.642448510 0.727278640 0.436814810
0.634714510 0.422214350 0.430615290
0.567909980 0.321929990 0.359643490
0.563961250 0.366563890 0.556364150
0.283598610 0.519429250 0.188336750
0.309399160 0.512570080 0.360070760
0.195315910 0.562272090 0.155402640
0.135082120 0.595083510 0.277880140
0.596337900 0.586710330 0.337834140
0.628772040 0.501299130 0.459565620
0.637824120 0.715253970 0.326468400
0.688496560 0.772995920 0.450788020
0.393681610 0.472482410 0.401558560
0.347985150 0.458886230 0.574735560
0.453794010 0.556241650 0.332147330
0.588324090 0.372167190 0.450782510
0.598474570 0.385675500 0.641704970
0.603193260 0.258649620 0.322473300
0.206211930 0.498053640 0.388235860
0.225894290 0.577080560 0.352989770
0.258787290 0.542449440 0.158735170
0.264421160 0.372543360 0.347979960
0.301433150 0.376543890 0.255486990
0.242971850 0.378962980 0.237275040
0.112918360 0.461649200 0.181120470
0.123842780 0.438057160 0.293305380
0.161408050 0.414681170 0.207617230
0.176582320 0.584335080 0.111917160
0.107005600 0.581607370 0.303612130
0.377085090 0.558555710 0.273797800
0.362449250 0.596851240 0.425885520
0.476115910 0.434825950 0.406070390
0.448558930 0.438454960 0.256591990
0.345006520 0.369886680 0.452183890
0.416508790 0.387723480 0.527868010
0.316358260 0.475868730 0.563875020
0.363511700 0.490104820 0.618486580
0.485922250 0.565476280 0.316155480
0.444946190 0.584497520 0.384911820
0.643760060 0.642870540 0.554969850
0.686647020 0.628882420 0.474377130
0.610017470 0.623859310 0.306502650
0.562927180 0.585064930 0.584347060
0.545266140 0.533205770 0.493262480
0.537226880 0.622176390 0.487561250
0.591941570 0.826530000 0.452193130
0.595021400 0.782038630 0.554221670
0.560577870 0.752472000 0.466782170
0.643968900 0.752731080 0.287032110
0.688280800 0.805429490 0.499394730
0.644816910 0.416971920 0.334512130
0.673543230 0.400474660 0.486091630
0.526790120 0.289565870 0.393850870
0.560366750 0.364496890 0.281806640
0.526153980 0.416440090 0.565322200
0.546318790 0.297643000 0.567540440
0.604961660 0.435161270 0.658827510
0.626561930 0.357072620 0.656853790
0.627456240 0.269763210 0.277805890
0.612249250 0.220056900 0.362141730
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)
0.21732489 0.52640250 0.32919508
0.26974120 0.39582588 0.28229841
0.13944430 0.45509242 0.23089090
0.65098136 0.64133274 0.48291783
0.55957532 0.58130029 0.51154324
0.59304632 0.77584602 0.48124706
0.27117988 0.48923968 0.28793449
0.17085652 0.53476839 0.24897952
0.36097893 0.53871146 0.36280018
0.44530097 0.47175008 0.34841637
0.37641411 0.42031050 0.48785322
0.61072699 0.57790314 0.44304629
0.64244851 0.72727864 0.43681481
0.63471451 0.42221435 0.43061529
0.56790998 0.32192999 0.35964349
0.56396125 0.36656389 0.55636415
0.28359861 0.51942925 0.18833675
0.30939916 0.51257008 0.36007076
0.19531591 0.56227209 0.15540264
0.13508212 0.59508351 0.27788014
0.59633790 0.58671033 0.33783414
0.62877204 0.50129913 0.45956562
0.63782412 0.71525397 0.32646840
0.68849656 0.77299592 0.45078802
0.39368161 0.47248241 0.40155856
0.34798515 0.45888623 0.57473556
0.45379401 0.55624165 0.33214733
0.58832409 0.37216719 0.45078251
0.59847457 0.38567550 0.64170497
0.60319326 0.25864962 0.32247330
0.20621193 0.49805364 0.38823586
0.22589429 0.57708056 0.35298977
0.25878729 0.54244944 0.15873517
0.26442116 0.37254336 0.34797996
0.30143315 0.37654389 0.25548699
0.24297185 0.37896298 0.23727504
0.11291836 0.46164920 0.18112047
0.12384278 0.43805716 0.29330538
0.16140805 0.41468117 0.20761723
0.17658232 0.58433508 0.11191716
0.10700560 0.58160737 0.30361213
0.37708509 0.55855571 0.27379780
0.36244925 0.59685124 0.42588552
0.47611591 0.43482595 0.40607039
0.44855893 0.43845496 0.25659199
0.34500652 0.36988668 0.45218389
0.41650879 0.38772348 0.52786801
0.31635826 0.47586873 0.56387502
0.36351170 0.49010482 0.61848658
0.48592225 0.56547628 0.31615548
0.44494619 0.58449752 0.38491182
0.64376006 0.64287054 0.55496985
0.68664702 0.62888242 0.47437713
0.61001747 0.62385931 0.30650265
0.56292718 0.58506493 0.58434706
0.54526614 0.53320577 0.49326248
0.53722688 0.62217639 0.48756125
0.59194157 0.82653000 0.45219313
0.59502140 0.78203863 0.55422167
0.56057787 0.75247200 0.46678217
0.64396890 0.75273108 0.28703211
0.68828080 0.80542949 0.49939473
0.64481691 0.41697192 0.33451213
0.67354323 0.40047466 0.48609163
0.52679012 0.28956587 0.39385087
0.56036675 0.36449689 0.28180664
0.52615398 0.41644009 0.56532220
0.54631879 0.29764300 0.56754044
0.60496166 0.43516127 0.65882751
0.62656193 0.35707262 0.65685379
0.62745624 0.26976321 0.27780589
0.61224925 0.22005690 0.36214173
position of ions in cartesian coordinates (Angst):
6.51974670 10.52805000 4.93792620
8.09223600 7.91651760 4.23447615
4.18332900 9.10184840 3.46336350
19.52944080 12.82665480 7.24376745
16.78725960 11.62600580 7.67314860
17.79138960 15.51692040 7.21870590
8.13539640 9.78479360 4.31901735
5.12569560 10.69536780 3.73469280
10.82936790 10.77422920 5.44200270
13.35902910 9.43500160 5.22624555
11.29242330 8.40621000 7.31779830
18.32180970 11.55806280 6.64569435
19.27345530 14.54557280 6.55222215
19.04143530 8.44428700 6.45922935
17.03729940 6.43859980 5.39465235
16.91883750 7.33127780 8.34546225
8.50795830 10.38858500 2.82505125
9.28197480 10.25140160 5.40106140
5.85947730 11.24544180 2.33103960
4.05246360 11.90167020 4.16820210
17.89013700 11.73420660 5.06751210
18.86316120 10.02598260 6.89348430
19.13472360 14.30507940 4.89702600
20.65489680 15.45991840 6.76182030
11.81044830 9.44964820 6.02337840
10.43955450 9.17772460 8.62103340
13.61382030 11.12483300 4.98220995
17.64972270 7.44334380 6.76173765
17.95423710 7.71351000 9.62557455
18.09579780 5.17299240 4.83709950
6.18635790 9.96107280 5.82353790
6.77682870 11.54161120 5.29484655
7.76361870 10.84898880 2.38102755
7.93263480 7.45086720 5.21969940
9.04299450 7.53087780 3.83230485
7.28915550 7.57925960 3.55912560
3.38755080 9.23298400 2.71680705
3.71528340 8.76114320 4.39958070
4.84224150 8.29362340 3.11425845
5.29746960 11.68670160 1.67875740
3.21016800 11.63214740 4.55418195
11.31255270 11.17111420 4.10696700
10.87347750 11.93702480 6.38828280
14.28347730 8.69651900 6.09105585
13.45676790 8.76909920 3.84887985
10.35019560 7.39773360 6.78275835
12.49526370 7.75446960 7.91802015
9.49074780 9.51737460 8.45812530
10.90535100 9.80209640 9.27729870
14.57766750 11.30952560 4.74233220
13.34838570 11.68995040 5.77367730
19.31280180 12.85741080 8.32454775
20.59941060 12.57764840 7.11565695
18.30052410 12.47718620 4.59753975
16.88781540 11.70129860 8.76520590
16.35798420 10.66411540 7.39893720
16.11680640 12.44352780 7.31341875
17.75824710 16.53060000 6.78289695
17.85064200 15.64077260 8.31332505
16.81733610 15.04944000 7.00173255
19.31906700 15.05462160 4.30548165
20.64842400 16.10858980 7.49092095
19.34450730 8.33943840 5.01768195
20.20629690 8.00949320 7.29137445
15.80370360 5.79131740 5.90776305
16.81100250 7.28993780 4.22709960
15.78461940 8.32880180 8.47983300
16.38956370 5.95286000 8.51310660
18.14884980 8.70322540 9.88241265
18.79685790 7.14145240 9.85280685
18.82368720 5.39526420 4.16708835
18.36747750 4.40113800 5.43212595
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2393
Maximum index for augmentation-charges 1425 (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) : 0.1447900E+04 (-0.4424058E+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 = 14798.77798385
-Hartree energ DENC = -20314.37539178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13347706
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03916519
eigenvalues EBANDS = -1106.52477724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.90040927 eV
energy without entropy = 1447.86124408 energy(sigma->0) = 1447.88735420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216437E+04 (-0.1139544E+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 = 14798.77798385
-Hartree energ DENC = -20314.37539178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13347706
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05116488
eigenvalues EBANDS = -2322.97422816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.46295804 eV
energy without entropy = 231.41179316 energy(sigma->0) = 231.44590308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5988271E+03 (-0.5954275E+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 = 14798.77798385
-Hartree energ DENC = -20314.37539178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13347706
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01797812
eigenvalues EBANDS = -2921.76818825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.36418880 eV
energy without entropy = -367.38216692 energy(sigma->0) = -367.37018151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6556119E+02 (-0.6530533E+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 = 14798.77798385
-Hartree energ DENC = -20314.37539178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13347706
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02450560
eigenvalues EBANDS = -2987.33590336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92537643 eV
energy without entropy = -432.94988204 energy(sigma->0) = -432.93354497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1429116E+01 (-0.1426881E+01)
number of electron 183.9999947 magnetization
augmentation part 8.2894898 magnetization
Broyden mixing:
rms(total) = 0.42774E+01 rms(broyden)= 0.42749E+01
rms(prec ) = 0.44378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -20314.37539178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13347706
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02455571
eigenvalues EBANDS = -2988.76506922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35449218 eV
energy without entropy = -434.37904790 energy(sigma->0) = -434.36267742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600820E+02 (-0.1516790E+02)
number of electron 183.9999958 magnetization
augmentation part 6.3768545 magnetization
Broyden mixing:
rms(total) = 0.20941E+01 rms(broyden)= 0.20933E+01
rms(prec ) = 0.21320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -20744.47527422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46141960
PAW double counting = 10150.03801761 -10004.57094136
entropy T*S EENTRO = 0.03472259
eigenvalues EBANDS = -2532.85392351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.34628985 eV
energy without entropy = -388.38101244 energy(sigma->0) = -388.35786405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453844E+01 (-0.1290782E+01)
number of electron 183.9999959 magnetization
augmentation part 6.0918768 magnetization
Broyden mixing:
rms(total) = 0.10435E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -20885.72455153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.56147196
PAW double counting = 15075.40088442 -14930.63767469
entropy T*S EENTRO = 0.01731563
eigenvalues EBANDS = -2395.52958107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.89244584 eV
energy without entropy = -384.90976147 energy(sigma->0) = -384.89821772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1486931E+01 (-0.1874261E+00)
number of electron 183.9999957 magnetization
augmentation part 6.1826773 magnetization
Broyden mixing:
rms(total) = 0.43146E+00 rms(broyden)= 0.43141E+00
rms(prec ) = 0.45085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.2699 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -20960.32139722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58948949
PAW double counting = 17327.90056005 -17183.35674536
entropy T*S EENTRO = 0.04516271
eigenvalues EBANDS = -2323.28227363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40551452 eV
energy without entropy = -383.45067723 energy(sigma->0) = -383.42056876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5381642E+00 (-0.1282127E+00)
number of electron 183.9999958 magnetization
augmentation part 6.1589611 magnetization
Broyden mixing:
rms(total) = 0.10477E+00 rms(broyden)= 0.10464E+00
rms(prec ) = 0.12489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.3271 1.0563 1.0563 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21044.28427816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73026932
PAW double counting = 19012.29248357 -18868.04627884
entropy T*S EENTRO = 0.02564103
eigenvalues EBANDS = -2242.60487673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86735036 eV
energy without entropy = -382.89299139 energy(sigma->0) = -382.87589737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6791212E-01 (-0.1143370E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1484814 magnetization
Broyden mixing:
rms(total) = 0.86179E-01 rms(broyden)= 0.86147E-01
rms(prec ) = 0.10311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.2675 1.2473 0.9169 1.0227 1.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21064.09372176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29860832
PAW double counting = 19114.60507073 -18970.33950897
entropy T*S EENTRO = 0.04444630
eigenvalues EBANDS = -2223.33402231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79943824 eV
energy without entropy = -382.84388454 energy(sigma->0) = -382.81425367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3278632E-01 (-0.8271340E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1434020 magnetization
Broyden mixing:
rms(total) = 0.89705E-01 rms(broyden)= 0.89521E-01
rms(prec ) = 0.10439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
2.1403 1.7335 1.0633 1.0633 0.6954 0.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21078.79914306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51605810
PAW double counting = 19097.83639006 -18953.50701811
entropy T*S EENTRO = 0.04829283
eigenvalues EBANDS = -2208.88092118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76665191 eV
energy without entropy = -382.81494474 energy(sigma->0) = -382.78274952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2157607E-01 (-0.1618420E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1460959 magnetization
Broyden mixing:
rms(total) = 0.49796E-01 rms(broyden)= 0.49534E-01
rms(prec ) = 0.65230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
2.2332 2.2332 1.1139 1.1139 0.7767 0.7767 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21091.03752546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72026981
PAW double counting = 19085.63856972 -18941.27278530
entropy T*S EENTRO = 0.05578159
eigenvalues EBANDS = -2196.86907565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74507584 eV
energy without entropy = -382.80085743 energy(sigma->0) = -382.76366971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1545244E-01 (-0.3462023E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1411318 magnetization
Broyden mixing:
rms(total) = 0.40934E-01 rms(broyden)= 0.40798E-01
rms(prec ) = 0.51856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
2.6003 2.6003 1.1080 1.1080 0.9494 0.7874 0.7874 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21107.36499038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00058642
PAW double counting = 19085.22400830 -18940.82580124
entropy T*S EENTRO = 0.04850546
eigenvalues EBANDS = -2180.83162140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72962341 eV
energy without entropy = -382.77812886 energy(sigma->0) = -382.74579189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4042007E-02 (-0.1084601E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1390920 magnetization
Broyden mixing:
rms(total) = 0.41688E-01 rms(broyden)= 0.41668E-01
rms(prec ) = 0.49678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.8859 2.5873 0.9277 0.9277 1.1037 1.1037 0.9516 0.5660 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21122.05380533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21796605
PAW double counting = 19072.73576775 -18928.30929513
entropy T*S EENTRO = 0.04926693
eigenvalues EBANDS = -2166.38517111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72558140 eV
energy without entropy = -382.77484833 energy(sigma->0) = -382.74200371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3365400E-02 (-0.2169181E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1391364 magnetization
Broyden mixing:
rms(total) = 0.13913E-01 rms(broyden)= 0.13772E-01
rms(prec ) = 0.20618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
3.2630 2.5756 1.3125 1.3125 0.8861 0.8861 1.0203 1.0203 0.5050 0.4624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21131.42613753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31695434
PAW double counting = 19056.15314111 -18911.71627749
entropy T*S EENTRO = 0.05056820
eigenvalues EBANDS = -2157.12688488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72894680 eV
energy without entropy = -382.77951499 energy(sigma->0) = -382.74580286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1321764E-01 (-0.5409544E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1387819 magnetization
Broyden mixing:
rms(total) = 0.27108E-01 rms(broyden)= 0.27037E-01
rms(prec ) = 0.31218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
3.8091 2.5311 1.8619 0.9336 0.9336 1.1149 1.1149 0.9676 0.5410 0.5410
0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21141.81628915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39348273
PAW double counting = 19034.09048777 -18889.64671069
entropy T*S EENTRO = 0.05271639
eigenvalues EBANDS = -2146.83554092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74216444 eV
energy without entropy = -382.79488083 energy(sigma->0) = -382.75973657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4901019E-02 (-0.2569399E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1387832 magnetization
Broyden mixing:
rms(total) = 0.12027E-01 rms(broyden)= 0.12000E-01
rms(prec ) = 0.14361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
4.2270 2.4128 2.1816 1.1222 1.1222 1.0229 1.0229 0.7692 0.7465 0.7465
0.4250 0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21147.17333148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43117188
PAW double counting = 19026.74258683 -18882.29520032
entropy T*S EENTRO = 0.05061537
eigenvalues EBANDS = -2141.52259719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74706546 eV
energy without entropy = -382.79768083 energy(sigma->0) = -382.76393725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6698477E-02 (-0.1089705E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1385094 magnetization
Broyden mixing:
rms(total) = 0.51551E-02 rms(broyden)= 0.51247E-02
rms(prec ) = 0.72816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
5.0384 2.4756 2.4756 1.1516 1.1549 1.1549 1.0362 1.0362 0.8068 0.8068
0.6561 0.4791 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21150.60330282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45328302
PAW double counting = 19030.27346637 -18885.82569185
entropy T*S EENTRO = 0.05046034
eigenvalues EBANDS = -2138.12166844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75376393 eV
energy without entropy = -382.80422427 energy(sigma->0) = -382.77058405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9111881E-02 (-0.6252999E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1382053 magnetization
Broyden mixing:
rms(total) = 0.38238E-02 rms(broyden)= 0.38225E-02
rms(prec ) = 0.50609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
6.0095 2.7673 2.4078 1.6637 1.0682 1.0682 1.1532 1.1532 0.7744 0.7744
0.8218 0.7336 0.4249 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21154.17740823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46143225
PAW double counting = 19034.28885129 -18889.83979030
entropy T*S EENTRO = 0.05053643
eigenvalues EBANDS = -2134.56618670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76287581 eV
energy without entropy = -382.81341225 energy(sigma->0) = -382.77972129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6657950E-02 (-0.4019928E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1381680 magnetization
Broyden mixing:
rms(total) = 0.31542E-02 rms(broyden)= 0.31501E-02
rms(prec ) = 0.38741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
6.4207 2.9468 2.4524 1.6113 1.2026 1.2026 0.9626 0.9626 0.9842 0.9842
0.7767 0.7767 0.7028 0.4243 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21155.93281121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45800917
PAW double counting = 19037.22879318 -18892.77875804
entropy T*S EENTRO = 0.05070672
eigenvalues EBANDS = -2132.81516304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76953376 eV
energy without entropy = -382.82024048 energy(sigma->0) = -382.78643600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3702425E-02 (-0.1614117E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1379461 magnetization
Broyden mixing:
rms(total) = 0.20717E-02 rms(broyden)= 0.20670E-02
rms(prec ) = 0.26099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
6.8947 3.1490 2.4234 1.6771 1.6771 1.2028 1.0081 1.0081 0.9761 0.9761
0.8133 0.8133 0.6694 0.6694 0.4714 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21156.53183432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45482269
PAW double counting = 19039.53465916 -18895.08515644
entropy T*S EENTRO = 0.05046229
eigenvalues EBANDS = -2132.21587901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77323619 eV
energy without entropy = -382.82369848 energy(sigma->0) = -382.79005695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2794549E-02 (-0.1116572E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1379959 magnetization
Broyden mixing:
rms(total) = 0.12568E-02 rms(broyden)= 0.12562E-02
rms(prec ) = 0.16461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
7.3617 3.6209 2.3789 2.3789 1.5563 1.1587 1.1587 1.0152 1.0152 0.8863
0.8863 0.8541 0.8541 0.7012 0.7012 0.4722 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21156.86315143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44917190
PAW double counting = 19040.87040622 -18896.42045144
entropy T*S EENTRO = 0.05051016
eigenvalues EBANDS = -2131.88220559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77603074 eV
energy without entropy = -382.82654090 energy(sigma->0) = -382.79286746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1968809E-02 (-0.9169183E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1379597 magnetization
Broyden mixing:
rms(total) = 0.15219E-02 rms(broyden)= 0.15173E-02
rms(prec ) = 0.17827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
7.7955 4.1341 2.5150 2.5150 1.4806 1.4806 1.0438 1.0438 1.1623 1.0233
1.0233 0.8295 0.8295 0.7203 0.7203 0.6710 0.4724 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.07011660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44486682
PAW double counting = 19041.13494056 -18896.68466486
entropy T*S EENTRO = 0.05030063
eigenvalues EBANDS = -2131.67301555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77799955 eV
energy without entropy = -382.82830017 energy(sigma->0) = -382.79476642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1061732E-02 (-0.5104796E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1379463 magnetization
Broyden mixing:
rms(total) = 0.84546E-03 rms(broyden)= 0.84401E-03
rms(prec ) = 0.97457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
7.9113 4.4766 2.4567 2.4567 1.9259 1.3283 1.0466 1.0466 1.1313 1.1313
1.0117 1.0117 0.8170 0.8170 0.4245 0.4723 0.7248 0.7084 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.15926681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44342499
PAW double counting = 19041.42555763 -18896.97535629
entropy T*S EENTRO = 0.05043434
eigenvalues EBANDS = -2131.58354458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77906128 eV
energy without entropy = -382.82949562 energy(sigma->0) = -382.79587273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4025350E-03 (-0.1316428E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1379493 magnetization
Broyden mixing:
rms(total) = 0.65585E-03 rms(broyden)= 0.65188E-03
rms(prec ) = 0.77537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
8.2625 4.9775 2.5911 2.5911 1.8105 1.8105 1.1076 1.1076 1.0915 1.0915
0.9809 0.9809 1.0313 0.8024 0.8024 0.4245 0.4723 0.7283 0.6946 0.6946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.19616965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44318823
PAW double counting = 19041.12455197 -18896.67467523
entropy T*S EENTRO = 0.05052033
eigenvalues EBANDS = -2131.54656892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77946382 eV
energy without entropy = -382.82998414 energy(sigma->0) = -382.79630392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2362169E-03 (-0.1154314E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1379117 magnetization
Broyden mixing:
rms(total) = 0.25610E-03 rms(broyden)= 0.25463E-03
rms(prec ) = 0.32178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
8.3273 5.2198 2.6331 2.6331 1.9683 1.9683 1.1207 1.1207 1.1501 1.1501
1.0185 1.0185 1.0304 0.8155 0.8155 0.4245 0.4723 0.7876 0.7876 0.6838
0.6838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.21849303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44296154
PAW double counting = 19040.97779307 -18896.52788104
entropy T*S EENTRO = 0.05045130
eigenvalues EBANDS = -2131.52422132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77970003 eV
energy without entropy = -382.83015133 energy(sigma->0) = -382.79651713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1211973E-03 (-0.2496424E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1379250 magnetization
Broyden mixing:
rms(total) = 0.18893E-03 rms(broyden)= 0.18864E-03
rms(prec ) = 0.24058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7634
8.5268 5.7986 3.3013 2.6196 2.3020 1.6085 1.6085 1.1163 1.1163 1.0181
1.0181 1.1286 1.1286 0.8092 0.8092 0.9090 0.9090 0.4245 0.4723 0.7931
0.6887 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.22751868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44279329
PAW double counting = 19040.79195051 -18896.34195143
entropy T*S EENTRO = 0.05046388
eigenvalues EBANDS = -2131.51524826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77982123 eV
energy without entropy = -382.83028511 energy(sigma->0) = -382.79664252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1133594E-03 (-0.3966961E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1379456 magnetization
Broyden mixing:
rms(total) = 0.15154E-03 rms(broyden)= 0.15118E-03
rms(prec ) = 0.17815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
8.5815 5.9591 3.4507 2.3935 2.3935 1.7600 1.7600 1.1285 1.1285 1.0250
1.0250 1.1530 1.0831 1.0831 0.8081 0.8081 0.8911 0.8911 0.4245 0.4723
0.7614 0.6937 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.24283760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44272010
PAW double counting = 19040.41055177 -18895.96053058
entropy T*S EENTRO = 0.05046921
eigenvalues EBANDS = -2131.49999693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77993459 eV
energy without entropy = -382.83040380 energy(sigma->0) = -382.79675766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2561961E-04 (-0.9985983E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1379457 magnetization
Broyden mixing:
rms(total) = 0.17890E-03 rms(broyden)= 0.17879E-03
rms(prec ) = 0.20499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
8.6215 6.1812 3.7275 2.5143 2.5143 1.8562 1.4018 1.4018 1.1167 1.1167
1.3057 1.3057 1.0433 1.0433 0.8093 0.8093 0.9480 0.9480 0.4245 0.4723
0.8004 0.8004 0.6881 0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.25326624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44290455
PAW double counting = 19040.56828266 -18896.11829005
entropy T*S EENTRO = 0.05047420
eigenvalues EBANDS = -2131.48975477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77996021 eV
energy without entropy = -382.83043441 energy(sigma->0) = -382.79678494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2642770E-04 (-0.9954233E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1379278 magnetization
Broyden mixing:
rms(total) = 0.80292E-04 rms(broyden)= 0.80086E-04
rms(prec ) = 0.91240E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
8.7798 6.5490 4.1510 2.6229 2.6229 1.8521 1.8521 1.1286 1.1286 1.2199
1.2199 1.2174 1.0481 1.0481 1.0715 1.0715 0.8094 0.8094 0.8592 0.8592
0.4245 0.4723 0.7688 0.6883 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.26373703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44306973
PAW double counting = 19040.68463700 -18896.23469844
entropy T*S EENTRO = 0.05046159
eigenvalues EBANDS = -2131.47940894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77998664 eV
energy without entropy = -382.83044822 energy(sigma->0) = -382.79680717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9201405E-05 (-0.4560903E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1379278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.77798385
-Hartree energ DENC = -21157.26552756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44298700
PAW double counting = 19040.65948624 -18896.20953984
entropy T*S EENTRO = 0.05045422
eigenvalues EBANDS = -2131.47754535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77999584 eV
energy without entropy = -382.83045006 energy(sigma->0) = -382.79681391
--------------------------------------------------------------------------------------------------------
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 -57.5098 2 -57.4006 3 -57.9362 4 -57.7123 5 -57.3920
6 -58.0457 7 -93.0232 8 -93.4561 9 -92.9963 10 -92.8109
11 -92.7718 12 -93.0787 13 -93.6479 14 -93.1098 15 -92.9646
16 -92.6871 17 -79.3512 18 -79.7379 19 -80.3945 20 -80.1696
21 -79.6980 22 -79.7195 23 -80.4500 24 -80.2676 25 -71.9673
26 -72.2148 27 -72.2017 28 -71.9218 29 -72.1783 30 -72.3685
31 -41.6673 32 -41.5637 33 -43.3896 34 -41.1723 35 -41.1359
36 -41.2399 37 -41.7536 38 -41.7887 39 -41.7111 40 -44.7503
41 -44.6732 42 -39.7110 43 -39.8438 44 -39.8935 45 -39.6267
46 -39.7219 47 -39.7889 48 -42.8507 49 -42.8948 50 -42.9748
51 -43.1483 52 -41.8736 53 -41.7147 54 -43.8516 55 -41.3470
56 -41.3497 57 -41.1498 58 -41.7840 59 -41.8069 60 -41.7368
61 -44.7573 62 -44.6343 63 -40.0659 64 -39.7191 65 -40.0102
66 -40.1442 67 -39.4759 68 -39.8007 69 -42.7030 70 -42.6779
71 -43.0986 72 -43.1435
E-fermi : -5.1763 XC(G=0): -1.0280 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9933 2.00000
2 -24.9638 2.00000
3 -24.4654 2.00000
4 -24.4088 2.00000
5 -24.2702 2.00000
6 -24.1145 2.00000
7 -23.6660 2.00000
8 -23.5678 2.00000
9 -20.7945 2.00000
10 -20.5026 2.00000
11 -20.3130 2.00000
12 -20.2673 2.00000
13 -19.5335 2.00000
14 -19.4293 2.00000
15 -17.3046 2.00000
16 -17.2102 2.00000
17 -16.8223 2.00000
18 -16.6736 2.00000
19 -16.3386 2.00000
20 -16.2427 2.00000
21 -13.6718 2.00000
22 -13.5769 2.00000
23 -13.3660 2.00000
24 -13.2274 2.00000
25 -12.8645 2.00000
26 -12.7660 2.00000
27 -12.5235 2.00000
28 -12.4507 2.00000
29 -12.3548 2.00000
30 -12.1569 2.00000
31 -11.8190 2.00000
32 -11.6326 2.00000
33 -11.5162 2.00000
34 -11.4114 2.00000
35 -11.2051 2.00000
36 -11.1059 2.00000
37 -10.5455 2.00000
38 -10.4814 2.00000
39 -10.3130 2.00000
40 -10.1654 2.00000
41 -10.0302 2.00000
42 -9.9010 2.00000
43 -9.8021 2.00000
44 -9.7583 2.00000
45 -9.6553 2.00000
46 -9.5868 2.00000
47 -9.5434 2.00000
48 -9.4796 2.00000
49 -9.3944 2.00000
50 -9.3811 2.00000
51 -9.2565 2.00000
52 -9.1411 2.00000
53 -9.0967 2.00000
54 -9.0386 2.00000
55 -8.9833 2.00000
56 -8.9213 2.00000
57 -8.7639 2.00000
58 -8.7513 2.00000
59 -8.6143 2.00000
60 -8.5780 2.00000
61 -8.5395 2.00000
62 -8.4186 2.00000
63 -8.2187 2.00000
64 -8.1575 2.00000
65 -8.0897 2.00000
66 -8.0388 2.00000
67 -7.8922 2.00000
68 -7.8668 2.00000
69 -7.8208 2.00000
70 -7.7504 2.00000
71 -7.6327 2.00000
72 -7.5591 2.00000
73 -7.4700 2.00000
74 -7.3423 2.00000
75 -7.2478 2.00000
76 -7.1910 2.00000
77 -7.1823 2.00000
78 -6.9832 2.00000
79 -6.9193 2.00000
80 -6.8607 2.00000
81 -6.7873 2.00000
82 -6.7063 2.00000
83 -6.6077 2.00000
84 -6.5428 2.00000
85 -6.0868 2.00000
86 -5.9631 2.00000
87 -5.9257 2.00000
88 -5.7358 2.00055
89 -5.4536 2.06452
90 -5.3803 2.05418
91 -5.3375 1.98319
92 -5.3102 1.89756
93 -0.8364 -0.00000
94 -0.7312 -0.00000
95 -0.4062 -0.00000
96 -0.3185 -0.00000
97 -0.2249 -0.00000
98 -0.1306 -0.00000
99 -0.0732 -0.00000
100 -0.0090 -0.00000
101 0.1506 0.00000
102 0.1950 0.00000
103 0.2474 0.00000
104 0.3235 0.00000
105 0.3721 0.00000
106 0.4004 0.00000
107 0.5094 0.00000
108 0.5169 0.00000
109 0.5498 0.00000
110 0.5883 0.00000
111 0.6076 0.00000
112 0.6706 0.00000
113 0.6893 0.00000
114 0.7055 0.00000
115 0.7548 0.00000
116 0.7854 0.00000
117 0.7934 0.00000
118 0.8264 0.00000
119 0.8440 0.00000
120 0.8811 0.00000
121 0.8869 0.00000
122 0.9212 0.00000
123 0.9628 0.00000
124 1.0266 0.00000
125 1.0497 0.00000
126 1.0806 0.00000
127 1.0988 0.00000
128 1.1129 0.00000
129 1.1520 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.645 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.637 0.003
0.003 0.004 0.005 -0.001 8.426 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.304 -3.103 0.099 0.197 -0.031 0.015 0.031 -0.005
-3.103 1.346 -0.075 -0.157 0.030 -0.008 -0.017 0.003
0.099 -0.075 1.590 -0.002 -0.006 0.137 -0.003 0.006
0.197 -0.157 -0.002 1.593 0.008 -0.003 0.132 -0.001
-0.031 0.030 -0.006 0.008 1.614 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 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 4753.22243 4329.99582 5715.54728 613.08216 -514.16807 1205.04539
Hartree 6731.93869 6452.42221 7972.90599 545.01570 -434.62877 1183.14636
E(xc) -723.91746 -724.38485 -724.34259 0.06519 -0.22704 -0.22207
Local -13468.01142-12773.78310-15663.46055 -1156.90708 928.41704 -2394.06398
n-local -65.22072 -61.16316 -62.60564 -0.34120 -0.72447 -0.83260
augment 10.76003 10.23283 9.83813 -0.24362 1.48794 -0.01441
Kinetic 2743.50626 2742.11869 2728.84538 2.57207 17.47205 7.91730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9594364 -11.7988018 -10.5092500 3.2432285 -2.3713234 0.9759852
in kB -0.8828774 -2.1004192 -1.8708536 0.5773586 -0.4221423 0.1737446
external PRESSURE = -1.6180501 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.355E+02 -.860E+02 -.752E+02 0.357E+02 0.913E+02 0.810E+02 -.185E+00 -.545E+01 -.599E+01 -.235E-05 -.771E-04 -.250E-04
-.461E+02 0.150E+02 0.528E+02 0.468E+02 -.153E+02 -.562E+02 -.670E+00 0.172E+00 0.309E+01 0.759E-05 -.150E-04 0.360E-04
-.718E+02 0.277E+02 -.189E+02 0.742E+02 -.286E+02 0.205E+02 -.237E+01 0.852E+00 -.173E+01 -.582E-04 -.124E-04 0.222E-04
0.355E+02 0.453E+02 -.801E-02 -.382E+02 -.467E+02 0.107E+01 0.263E+01 0.139E+01 -.106E+01 0.492E-04 0.554E-05 0.254E-04
0.509E+01 0.113E+01 0.532E+02 -.572E+01 0.104E+01 -.562E+02 0.527E+00 -.190E+01 0.261E+01 0.461E-04 -.213E-04 0.433E-04
0.341E+02 -.194E+01 -.292E+02 -.361E+02 0.361E+01 0.294E+02 0.222E+01 -.191E+01 -.280E+00 0.131E-03 -.573E-04 0.441E-04
0.172E+02 0.584E+02 -.249E+02 -.184E+02 -.614E+02 0.253E+02 0.116E+01 0.286E+01 -.392E+00 0.863E-04 0.730E-04 0.102E-05
-.285E+02 -.548E+02 -.570E+02 0.295E+02 0.603E+02 0.584E+02 -.120E+01 -.632E+01 -.173E+01 -.331E-04 -.219E-03 -.787E-04
-.760E+02 0.552E+02 -.460E+02 0.804E+02 -.583E+02 0.473E+02 -.529E+01 0.363E+01 -.152E+01 -.174E-03 0.117E-03 -.873E-04
-.704E+02 0.116E+02 0.657E+02 0.756E+02 -.100E+02 -.707E+02 -.515E+01 -.157E+01 0.489E+01 0.131E-04 0.454E-04 0.377E-04
-.346E+02 0.848E+02 -.316E+02 0.366E+02 -.906E+02 0.360E+02 -.189E+01 0.564E+01 -.426E+01 0.414E-05 0.561E-04 0.392E-04
-----------------------------------------------------------------------------------------------
0.326E+02 -.533E+02 -.341E+02 -.291E-12 -.568E-13 0.249E-12 -.326E+02 0.532E+02 0.341E+02 0.165E-02 -.309E-02 0.311E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51975 10.52805 4.93793 0.103526 -0.024699 0.052012
8.09224 7.91652 4.23448 0.016751 -0.012427 0.025124
4.18333 9.10185 3.46336 0.005013 0.007211 0.000019
19.52944 12.82665 7.24377 0.152906 0.433668 0.007443
16.78726 11.62601 7.67315 -0.451034 0.785587 -0.345117
17.79139 15.51692 7.21871 0.096608 -0.063441 0.039885
8.13540 9.78479 4.31902 -0.315797 -0.142918 -0.154368
5.12570 10.69537 3.73469 -0.116708 0.141941 -0.024853
10.82937 10.77423 5.44200 -0.106934 -0.087513 0.114018
13.35903 9.43500 5.22625 -0.446849 -0.289864 -0.402544
11.29242 8.40621 7.31780 -0.120616 0.062026 0.459104
18.32181 11.55806 6.64569 -0.114727 -0.380840 0.354094
19.27346 14.54557 6.55222 -0.016439 0.176646 -0.115615
19.04144 8.44429 6.45923 0.028444 0.129246 0.641600
17.03730 6.43860 5.39465 0.707118 -0.095404 0.912232
16.91884 7.33128 8.34546 -0.763309 0.378699 -0.292014
8.50796 10.38859 2.82505 -0.033026 0.077654 0.004011
9.28197 10.25140 5.40106 -0.317737 -0.024206 0.115727
5.85948 11.24544 2.33104 0.032168 -0.084073 0.107723
4.05246 11.90167 4.16820 0.217285 -0.012096 -0.132868
17.89014 11.73421 5.06751 -0.097766 -0.235580 -0.175120
18.86316 10.02598 6.89348 0.247019 -0.259241 -0.182557
19.13472 14.30508 4.89703 0.068964 0.032100 0.021117
20.65490 15.45992 6.76182 -0.071774 0.253324 0.232323
11.81045 9.44965 6.02338 0.152095 0.075978 -0.303956
10.43955 9.17772 8.62103 -0.078330 0.068326 -0.183846
13.61382 11.12483 4.98221 0.642520 -0.446126 -0.250258
17.64972 7.44334 6.76174 -0.156592 -0.376595 -0.968722
17.95424 7.71351 9.62557 1.642989 0.467674 1.206298
18.09580 5.17299 4.83710 -0.395821 0.438893 -0.002933
6.18636 9.96107 5.82354 -0.028755 0.000766 0.002653
6.77683 11.54161 5.29485 -0.037830 0.000327 -0.009660
7.76362 10.84899 2.38103 0.041043 -0.051829 0.042396
7.93263 7.45087 5.21970 0.001670 0.034576 -0.024090
9.04299 7.53088 3.83230 -0.030032 0.026646 0.013725
7.28916 7.57926 3.55913 0.028761 0.003353 0.022640
3.38755 9.23298 2.71681 -0.048222 -0.011022 -0.045481
3.71528 8.76114 4.39958 -0.021587 -0.016888 0.022434
4.84224 8.29362 3.11426 0.023215 0.005412 -0.011838
5.29747 11.68670 1.67876 -0.081322 0.069049 -0.097406
3.21017 11.63215 4.55418 -0.196683 -0.053524 0.083952
11.31255 11.17111 4.10697 -0.236047 0.038415 -0.182759
10.87348 11.93702 6.38828 0.039026 -0.052809 -0.041622
14.28348 8.69652 6.09106 0.439396 -0.249438 0.342158
13.45677 8.76910 3.84888 -0.192591 0.242870 0.474719
10.35020 7.39773 6.78276 -0.125615 -0.158556 -0.043621
12.49526 7.75447 7.91802 0.004176 0.045442 -0.114053
9.49075 9.51737 8.45813 0.061169 -0.096357 -0.031215
10.90535 9.80210 9.27730 0.121047 -0.072027 -0.057554
14.57767 11.30953 4.74233 0.516813 0.563289 -0.300745
13.34839 11.68995 5.77368 0.102385 0.414433 0.503344
19.31280 12.85741 8.32455 0.218450 0.076051 0.100648
20.59941 12.57765 7.11566 -0.189558 -0.035644 -0.054980
18.30052 12.47719 4.59754 0.126225 0.330719 -0.120672
16.88782 11.70130 8.76521 0.103293 -0.102581 -0.102857
16.35798 10.66412 7.39894 -0.673056 -0.296633 0.202573
16.11681 12.44353 7.31342 0.167200 -0.420725 0.253776
17.75825 16.53060 6.78290 0.083351 -0.081632 -0.024318
17.85064 15.64077 8.31333 0.020742 -0.030512 -0.024767
16.81734 15.04944 7.00173 0.123428 -0.095613 -0.028500
19.31907 15.05462 4.30548 -0.023606 -0.059737 0.116641
20.64842 16.10859 7.49092 0.019659 -0.180086 -0.247914
19.34451 8.33944 5.01768 0.070493 -0.051340 -0.304508
20.20630 8.00949 7.29137 -0.019174 -0.104408 -0.132540
15.80370 5.79132 5.90776 -0.092935 0.007773 0.007965
16.81100 7.28994 4.22710 -0.096951 0.272724 -0.355689
15.78462 8.32880 8.47983 0.220681 -0.247797 -0.083687
16.38956 5.95286 8.51311 0.021104 -0.130793 -0.025679
18.14885 8.70323 9.88241 -0.276049 -0.882462 -0.284907
18.79686 7.14145 9.85281 -0.853878 0.496488 -0.267118
18.82369 5.39526 4.16709 0.112764 0.011794 -0.079517
18.36748 4.40114 5.43213 0.047853 -0.151662 0.150113
-----------------------------------------------------------------------------------
total drift: 0.037769 -0.029578 -0.012224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7799958379 eV
energy without entropy= -382.8304500608 energy(sigma->0) = -382.79681391
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.502 0.017 2.191
3 0.672 1.506 0.017 2.195
4 0.672 1.498 0.013 2.184
5 0.673 1.513 0.017 2.203
6 0.671 1.495 0.017 2.182
7 0.668 0.965 0.337 1.970
8 0.673 0.961 0.318 1.951
9 0.682 0.976 0.277 1.934
10 0.685 0.990 0.238 1.912
11 0.679 0.982 0.236 1.897
12 0.670 0.982 0.351 2.003
13 0.671 0.947 0.311 1.929
14 0.673 0.963 0.273 1.909
15 0.679 0.969 0.221 1.869
16 0.680 0.991 0.250 1.921
17 1.243 2.949 0.010 4.203
18 1.238 2.980 0.005 4.223
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.011 4.200
21 1.243 2.959 0.010 4.212
22 1.234 2.978 0.004 4.217
23 1.241 2.950 0.010 4.201
24 1.246 2.938 0.010 4.194
25 0.973 2.204 0.006 3.183
26 0.964 2.225 0.014 3.203
27 0.978 2.232 0.016 3.227
28 0.974 2.180 0.006 3.161
29 0.961 2.227 0.013 3.201
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.161 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 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.155 0.001 0.000 0.156
45 0.147 0.001 0.000 0.148
46 0.153 0.001 0.000 0.154
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 0.165
50 0.163 0.004 0.000 0.168
51 0.164 0.004 0.000 0.169
52 0.160 0.002 0.000 0.162
53 0.157 0.002 0.000 0.160
54 0.151 0.006 0.000 0.158
55 0.161 0.002 0.000 0.164
56 0.164 0.002 0.000 0.166
57 0.159 0.002 0.000 0.161
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 0.153 0.006 0.000 0.159
62 0.153 0.006 0.000 0.159
63 0.154 0.001 0.000 0.155
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.154 0.001 0.000 0.155
67 0.150 0.001 0.000 0.150
68 0.153 0.001 0.000 0.153
69 0.155 0.004 0.000 0.158
70 0.155 0.004 0.000 0.158
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.13 55.80 3.05 91.98
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 687.093
User time (sec): 615.186
System time (sec): 71.907
Elapsed time (sec): 689.131
Maximum memory used (kb): 1295256.
Average memory used (kb): N/A
Minor page faults: 381609
Major page faults: 0
Voluntary context switches: 12107