iterations/neb0_image03_iter19_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:12:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.77
29 0.608 0.384 0.658- 69 1.02 70 1.02 16 1.71
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.369 0.560 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207699080 0.528240540 0.314020240
0.259637880 0.398072300 0.265249360
0.129445010 0.457014780 0.215289780
0.652540560 0.637645450 0.498618600
0.556119200 0.579945580 0.500227710
0.602578520 0.774708290 0.498506090
0.261607880 0.491239330 0.272265430
0.161011590 0.536698130 0.233020860
0.353093970 0.540453800 0.348363920
0.442161350 0.475838750 0.348855110
0.367452230 0.423328450 0.472722400
0.613104500 0.573784830 0.450771110
0.650155540 0.724234000 0.453740500
0.643361520 0.421184340 0.447234410
0.578427140 0.319822070 0.376799550
0.573341980 0.365629110 0.571950980
0.274153720 0.524187740 0.174376760
0.301661460 0.511512120 0.343089650
0.185538150 0.562547040 0.138750750
0.125700140 0.597834440 0.260083490
0.610580370 0.582096710 0.341102470
0.632822670 0.499089570 0.475006650
0.646009870 0.713447240 0.343261060
0.697775860 0.765637260 0.469434780
0.387809360 0.477550890 0.389993990
0.338302940 0.461111390 0.558139710
0.463951620 0.555663850 0.354739530
0.597994330 0.368881260 0.465055920
0.608451520 0.384369920 0.658480980
0.613425280 0.256983550 0.339320960
0.196084390 0.499618440 0.372496060
0.215561740 0.579081320 0.338152260
0.248697950 0.544483030 0.143610510
0.254482320 0.375029750 0.331036790
0.291347430 0.379007130 0.238502740
0.232865630 0.380978920 0.220538210
0.102934710 0.463248730 0.165228140
0.113900300 0.439300160 0.277483720
0.151846220 0.417199600 0.191692060
0.166994780 0.585653460 0.095620260
0.097293900 0.585482260 0.286057900
0.369483410 0.560462190 0.258546370
0.351950650 0.599324640 0.409406120
0.466262910 0.423638800 0.401537710
0.444343800 0.458527870 0.252117790
0.335987110 0.374191620 0.432421990
0.406920330 0.389067380 0.511961010
0.306689770 0.477620440 0.547164020
0.354278520 0.491556020 0.602081830
0.487093510 0.570570610 0.309259270
0.469755410 0.577891370 0.414643520
0.648391420 0.639126820 0.571698300
0.686607630 0.618900590 0.486158120
0.623023170 0.624368080 0.319217430
0.556132110 0.570055150 0.572394700
0.534268080 0.542783520 0.468359850
0.541555040 0.629791820 0.489065970
0.601798600 0.825124330 0.469080750
0.604609350 0.780243330 0.571455770
0.570507370 0.750574150 0.483328570
0.653884750 0.750885970 0.305275830
0.698103510 0.800690790 0.514077460
0.654845730 0.416097920 0.350386890
0.682516220 0.400792240 0.501933960
0.536647420 0.287784660 0.409581630
0.570253550 0.362584730 0.297195160
0.536071810 0.414998570 0.578051780
0.556144340 0.296118450 0.583462180
0.615093070 0.432990790 0.673580820
0.635566530 0.355332900 0.671839590
0.638024150 0.268126640 0.295083220
0.622943980 0.219244970 0.380549140
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)
0.20769908 0.52824054 0.31402024
0.25963788 0.39807230 0.26524936
0.12944501 0.45701478 0.21528978
0.65254056 0.63764545 0.49861860
0.55611920 0.57994558 0.50022771
0.60257852 0.77470829 0.49850609
0.26160788 0.49123933 0.27226543
0.16101159 0.53669813 0.23302086
0.35309397 0.54045380 0.34836392
0.44216135 0.47583875 0.34885511
0.36745223 0.42332845 0.47272240
0.61310450 0.57378483 0.45077111
0.65015554 0.72423400 0.45374050
0.64336152 0.42118434 0.44723441
0.57842714 0.31982207 0.37679955
0.57334198 0.36562911 0.57195098
0.27415372 0.52418774 0.17437676
0.30166146 0.51151212 0.34308965
0.18553815 0.56254704 0.13875075
0.12570014 0.59783444 0.26008349
0.61058037 0.58209671 0.34110247
0.63282267 0.49908957 0.47500665
0.64600987 0.71344724 0.34326106
0.69777586 0.76563726 0.46943478
0.38780936 0.47755089 0.38999399
0.33830294 0.46111139 0.55813971
0.46395162 0.55566385 0.35473953
0.59799433 0.36888126 0.46505592
0.60845152 0.38436992 0.65848098
0.61342528 0.25698355 0.33932096
0.19608439 0.49961844 0.37249606
0.21556174 0.57908132 0.33815226
0.24869795 0.54448303 0.14361051
0.25448232 0.37502975 0.33103679
0.29134743 0.37900713 0.23850274
0.23286563 0.38097892 0.22053821
0.10293471 0.46324873 0.16522814
0.11390030 0.43930016 0.27748372
0.15184622 0.41719960 0.19169206
0.16699478 0.58565346 0.09562026
0.09729390 0.58548226 0.28605790
0.36948341 0.56046219 0.25854637
0.35195065 0.59932464 0.40940612
0.46626291 0.42363880 0.40153771
0.44434380 0.45852787 0.25211779
0.33598711 0.37419162 0.43242199
0.40692033 0.38906738 0.51196101
0.30668977 0.47762044 0.54716402
0.35427852 0.49155602 0.60208183
0.48709351 0.57057061 0.30925927
0.46975541 0.57789137 0.41464352
0.64839142 0.63912682 0.57169830
0.68660763 0.61890059 0.48615812
0.62302317 0.62436808 0.31921743
0.55613211 0.57005515 0.57239470
0.53426808 0.54278352 0.46835985
0.54155504 0.62979182 0.48906597
0.60179860 0.82512433 0.46908075
0.60460935 0.78024333 0.57145577
0.57050737 0.75057415 0.48332857
0.65388475 0.75088597 0.30527583
0.69810351 0.80069079 0.51407746
0.65484573 0.41609792 0.35038689
0.68251622 0.40079224 0.50193396
0.53664742 0.28778466 0.40958163
0.57025355 0.36258473 0.29719516
0.53607181 0.41499857 0.57805178
0.55614434 0.29611845 0.58346218
0.61509307 0.43299079 0.67358082
0.63556653 0.35533290 0.67183959
0.63802415 0.26812664 0.29508322
0.62294398 0.21924497 0.38054914
position of ions in cartesian coordinates (Angst):
6.23097240 10.56481080 4.71030360
7.78913640 7.96144600 3.97874040
3.88335030 9.14029560 3.22934670
19.57621680 12.75290900 7.47927900
16.68357600 11.59891160 7.50341565
18.07735560 15.49416580 7.47759135
7.84823640 9.82478660 4.08398145
4.83034770 10.73396260 3.49531290
10.59281910 10.80907600 5.22545880
13.26484050 9.51677500 5.23282665
11.02356690 8.46656900 7.09083600
18.39313500 11.47569660 6.76156665
19.50466620 14.48468000 6.80610750
19.30084560 8.42368680 6.70851615
17.35281420 6.39644140 5.65199325
17.20025940 7.31258220 8.57926470
8.22461160 10.48375480 2.61565140
9.04984380 10.23024240 5.14634475
5.56614450 11.25094080 2.08126125
3.77100420 11.95668880 3.90125235
18.31741110 11.64193420 5.11653705
18.98468010 9.98179140 7.12509975
19.38029610 14.26894480 5.14891590
20.93327580 15.31274520 7.04152170
11.63428080 9.55101780 5.84990985
10.14908820 9.22222780 8.37209565
13.91854860 11.11327700 5.32109295
17.93982990 7.37762520 6.97583880
18.25354560 7.68739840 9.87721470
18.40275840 5.13967100 5.08981440
5.88253170 9.99236880 5.58744090
6.46685220 11.58162640 5.07228390
7.46093850 10.88966060 2.15415765
7.63446960 7.50059500 4.96555185
8.74042290 7.58014260 3.57754110
6.98596890 7.61957840 3.30807315
3.08804130 9.26497460 2.47842210
3.41700900 8.78600320 4.16225580
4.55538660 8.34399200 2.87538090
5.00984340 11.71306920 1.43430390
2.91881700 11.70964520 4.29086850
11.08450230 11.20924380 3.87819555
10.55851950 11.98649280 6.14109180
13.98788730 8.47277600 6.02306565
13.33031400 9.17055740 3.78176685
10.07961330 7.48383240 6.48632985
12.20760990 7.78134760 7.67941515
9.20069310 9.55240880 8.20746030
10.62835560 9.83112040 9.03122745
14.61280530 11.41141220 4.63888905
14.09266230 11.55782740 6.21965280
19.45174260 12.78253640 8.57547450
20.59822890 12.37801180 7.29237180
18.69069510 12.48736160 4.78826145
16.68396330 11.40110300 8.58592050
16.02804240 10.85567040 7.02539775
16.24665120 12.59583640 7.33598955
18.05395800 16.50248660 7.03621125
18.13828050 15.60486660 8.57183655
17.11522110 15.01148300 7.24992855
19.61654250 15.01771940 4.57913745
20.94310530 16.01381580 7.71116190
19.64537190 8.32195840 5.25580335
20.47548660 8.01584480 7.52900940
16.09942260 5.75569320 6.14372445
17.10760650 7.25169460 4.45792740
16.08215430 8.29997140 8.67077670
16.68433020 5.92236900 8.75193270
18.45279210 8.65981580 10.10371230
19.06699590 7.10665800 10.07759385
19.14072450 5.36253280 4.42624830
18.68831940 4.38489940 5.70823710
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2382
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448889E+04 (-0.4419579E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -19712.43153888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85515270
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00114817
eigenvalues EBANDS = -1102.71753761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.88914921 eV
energy without entropy = 1448.88800104 energy(sigma->0) = 1448.88876649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224108E+04 (-0.1148320E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -19712.43153888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85515270
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03255147
eigenvalues EBANDS = -2326.85660861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.78148151 eV
energy without entropy = 224.74893004 energy(sigma->0) = 224.77063102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872255E+03 (-0.5835395E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -19712.43153888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85515270
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02466788
eigenvalues EBANDS = -2914.07427480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.44406826 eV
energy without entropy = -362.46873615 energy(sigma->0) = -362.45229089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094583E+02 (-0.7071192E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -19712.43153888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85515270
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03913589
eigenvalues EBANDS = -2985.03457059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38989605 eV
energy without entropy = -433.42903194 energy(sigma->0) = -433.40294134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591263E+01 (-0.1588560E+01)
number of electron 184.0000005 magnetization
augmentation part 8.2853220 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -19712.43153888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85515270
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937546
eigenvalues EBANDS = -2986.62607298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98115887 eV
energy without entropy = -435.02053433 energy(sigma->0) = -434.99428402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592923E+02 (-0.1479499E+02)
number of electron 184.0000008 magnetization
augmentation part 6.3925456 magnetization
Broyden mixing:
rms(total) = 0.20804E+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= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20141.03812790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15306108
PAW double counting = 10124.63348745 -9979.14260354
entropy T*S EENTRO = 0.04782475
eigenvalues EBANDS = -2532.27925280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05193271 eV
energy without entropy = -389.09975746 energy(sigma->0) = -389.06787429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447312E+01 (-0.1376580E+01)
number of electron 184.0000008 magnetization
augmentation part 6.0994309 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10659E+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 = 14194.33197265
-Hartree energ DENC = -20284.12490074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36586430
PAW double counting = 15022.98870825 -14878.22064566
entropy T*S EENTRO = 0.02655514
eigenvalues EBANDS = -2393.21388053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60462099 eV
energy without entropy = -385.63117613 energy(sigma->0) = -385.61347271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468169E+01 (-0.2191224E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1961428 magnetization
Broyden mixing:
rms(total) = 0.43416E+00 rms(broyden)= 0.43408E+00
rms(prec ) = 0.45358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.2728 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20357.09643965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32746391
PAW double counting = 17238.54460878 -17093.98505348
entropy T*S EENTRO = 0.03634892
eigenvalues EBANDS = -2322.53705897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13645224 eV
energy without entropy = -384.17280116 energy(sigma->0) = -384.14856855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5412178E+00 (-0.1692825E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1683592 magnetization
Broyden mixing:
rms(total) = 0.13384E+00 rms(broyden)= 0.13369E+00
rms(prec ) = 0.15208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.2884 1.0953 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20439.97560020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52685328
PAW double counting = 18931.66671417 -18787.41655700
entropy T*S EENTRO = 0.02042297
eigenvalues EBANDS = -2242.99074594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59523449 eV
energy without entropy = -383.61565745 energy(sigma->0) = -383.60204214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7648662E-01 (-0.2023041E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1599370 magnetization
Broyden mixing:
rms(total) = 0.94735E-01 rms(broyden)= 0.94626E-01
rms(prec ) = 0.11137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
2.3036 1.1271 1.0100 0.8604 0.8604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20456.59477786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95340454
PAW double counting = 18991.47251671 -18847.19194485
entropy T*S EENTRO = 0.03420002
eigenvalues EBANDS = -2226.76582466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51874786 eV
energy without entropy = -383.55294789 energy(sigma->0) = -383.53014787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2329181E-01 (-0.1900570E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1553385 magnetization
Broyden mixing:
rms(total) = 0.95468E-01 rms(broyden)= 0.95321E-01
rms(prec ) = 0.11301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.2369 1.3428 1.1195 1.1195 0.9116 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20467.78868669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19366188
PAW double counting = 19014.36089637 -18870.04814701
entropy T*S EENTRO = 0.04114214
eigenvalues EBANDS = -2215.82800098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49545606 eV
energy without entropy = -383.53659819 energy(sigma->0) = -383.50917010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1140753E-01 (-0.3696232E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1592908 magnetization
Broyden mixing:
rms(total) = 0.91788E-01 rms(broyden)= 0.91544E-01
rms(prec ) = 0.10467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
2.1187 1.7903 1.0595 1.0595 0.7518 0.7518 0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20481.15493842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39190240
PAW double counting = 18995.58197270 -18851.21848474
entropy T*S EENTRO = 0.03812478
eigenvalues EBANDS = -2202.69630348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48404853 eV
energy without entropy = -383.52217331 energy(sigma->0) = -383.49675679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2053992E-01 (-0.1449046E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1542998 magnetization
Broyden mixing:
rms(total) = 0.69481E-01 rms(broyden)= 0.69230E-01
rms(prec ) = 0.82067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.0761 2.0761 1.0853 1.0853 0.8122 0.8122 0.4237 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20489.90776854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55722553
PAW double counting = 18990.65022591 -18846.26926355
entropy T*S EENTRO = 0.04269553
eigenvalues EBANDS = -2194.11030172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46350861 eV
energy without entropy = -383.50620414 energy(sigma->0) = -383.47774045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1065298E-01 (-0.6744836E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1533311 magnetization
Broyden mixing:
rms(total) = 0.54480E-01 rms(broyden)= 0.54363E-01
rms(prec ) = 0.64863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.5655 2.5655 1.0786 1.0786 0.9614 0.9614 0.7725 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20500.60296251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73128122
PAW double counting = 18984.95653890 -18840.55192191
entropy T*S EENTRO = 0.04145322
eigenvalues EBANDS = -2183.60092279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45285563 eV
energy without entropy = -383.49430885 energy(sigma->0) = -383.46667337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5402672E-02 (-0.2552084E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1507642 magnetization
Broyden mixing:
rms(total) = 0.37532E-01 rms(broyden)= 0.37316E-01
rms(prec ) = 0.44822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
2.9246 2.5820 0.9232 0.9232 1.1053 1.1053 1.0234 0.4512 0.4512 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20519.16697285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99546945
PAW double counting = 18955.33659489 -18810.89181726
entropy T*S EENTRO = 0.03955940
eigenvalues EBANDS = -2165.33396483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44745295 eV
energy without entropy = -383.48701236 energy(sigma->0) = -383.46063942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2447252E-02 (-0.1797414E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1500584 magnetization
Broyden mixing:
rms(total) = 0.18154E-01 rms(broyden)= 0.18102E-01
rms(prec ) = 0.23883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
3.2247 2.5334 0.9492 0.9492 1.0986 1.0986 0.9359 0.9359 0.4705 0.4705
0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20526.66654965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09522114
PAW double counting = 18950.53195249 -18806.08001537
entropy T*S EENTRO = 0.03928662
eigenvalues EBANDS = -2157.94347369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44990021 eV
energy without entropy = -383.48918683 energy(sigma->0) = -383.46299575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7175118E-02 (-0.3036204E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1487276 magnetization
Broyden mixing:
rms(total) = 0.14897E-01 rms(broyden)= 0.14892E-01
rms(prec ) = 0.19516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
3.6853 2.4685 1.0140 1.0140 1.2256 1.2256 1.1061 0.9380 0.9380 0.4615
0.4615 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20533.01539049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14804565
PAW double counting = 18938.20100310 -18793.74394496
entropy T*S EENTRO = 0.03930269
eigenvalues EBANDS = -2151.65976957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45707532 eV
energy without entropy = -383.49637802 energy(sigma->0) = -383.47017622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1035001E-01 (-0.2430687E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1484009 magnetization
Broyden mixing:
rms(total) = 0.74139E-02 rms(broyden)= 0.73708E-02
rms(prec ) = 0.10731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
4.5389 2.4953 2.2940 0.9612 0.9612 1.0091 1.0091 1.0689 1.0541 1.0541
0.4615 0.4615 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20540.64457722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20253858
PAW double counting = 18929.03945957 -18784.57967524
entropy T*S EENTRO = 0.03936676
eigenvalues EBANDS = -2144.09821603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46742534 eV
energy without entropy = -383.50679210 energy(sigma->0) = -383.48054759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1216355E-01 (-0.2204075E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1482951 magnetization
Broyden mixing:
rms(total) = 0.56862E-02 rms(broyden)= 0.56824E-02
rms(prec ) = 0.70435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
5.6636 2.6922 2.4032 1.0325 1.0325 1.1501 1.0996 1.0996 0.9997 0.9997
0.8049 0.4614 0.4614 0.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20547.50972546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22975508
PAW double counting = 18921.65262020 -18777.19188817
entropy T*S EENTRO = 0.03925300
eigenvalues EBANDS = -2137.27328178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47958889 eV
energy without entropy = -383.51884189 energy(sigma->0) = -383.49267322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6255930E-02 (-0.9897994E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1483361 magnetization
Broyden mixing:
rms(total) = 0.61105E-02 rms(broyden)= 0.60936E-02
rms(prec ) = 0.68761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
5.7733 2.6715 2.4823 1.0479 1.0479 1.0081 1.0081 1.1071 1.0814 1.0814
0.4614 0.4614 0.4450 0.6623 0.6623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20549.86914885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23426817
PAW double counting = 18921.04406256 -18776.58262870
entropy T*S EENTRO = 0.03919595
eigenvalues EBANDS = -2134.92527220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48584482 eV
energy without entropy = -383.52504077 energy(sigma->0) = -383.49891014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2537832E-02 (-0.1432117E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1481528 magnetization
Broyden mixing:
rms(total) = 0.58466E-02 rms(broyden)= 0.58452E-02
rms(prec ) = 0.65562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
6.2722 3.0588 2.5129 1.4753 1.4753 1.0226 1.0226 1.2229 0.9302 0.9302
0.9682 0.9682 0.8248 0.4613 0.4613 0.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20550.22210389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23308997
PAW double counting = 18925.04001426 -18780.57891811
entropy T*S EENTRO = 0.03916663
eigenvalues EBANDS = -2134.57330976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48838265 eV
energy without entropy = -383.52754929 energy(sigma->0) = -383.50143820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6915320E-02 (-0.6635768E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1484705 magnetization
Broyden mixing:
rms(total) = 0.41808E-02 rms(broyden)= 0.41619E-02
rms(prec ) = 0.47250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
7.1027 3.3181 2.3578 2.2182 0.9824 0.9824 1.0749 1.0749 1.1670 1.1670
0.8671 0.8671 0.9553 0.7986 0.4613 0.4613 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.13187287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22128459
PAW double counting = 18934.77242217 -18790.31048400
entropy T*S EENTRO = 0.03917464
eigenvalues EBANDS = -2133.65950075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49529797 eV
energy without entropy = -383.53447261 energy(sigma->0) = -383.50835618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1705704E-02 (-0.1070184E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1483295 magnetization
Broyden mixing:
rms(total) = 0.35563E-02 rms(broyden)= 0.35532E-02
rms(prec ) = 0.38903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
7.1571 3.2420 2.2562 2.2562 1.2183 1.2183 1.1173 1.1173 0.9223 0.9223
0.9317 0.9317 0.4613 0.4613 0.4458 0.8199 0.8199 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.44681642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21893098
PAW double counting = 18934.96089835 -18790.49839986
entropy T*S EENTRO = 0.03912489
eigenvalues EBANDS = -2133.34441985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49700368 eV
energy without entropy = -383.53612857 energy(sigma->0) = -383.51004531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3548824E-03 (-0.2440582E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1482088 magnetization
Broyden mixing:
rms(total) = 0.17647E-02 rms(broyden)= 0.17594E-02
rms(prec ) = 0.19875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
7.3780 3.4621 2.0579 1.9589 1.9589 1.0004 1.0004 1.3005 1.0877 1.0877
0.9438 0.9438 1.0121 0.9108 0.9108 0.8175 0.4613 0.4613 0.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.47469678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21822925
PAW double counting = 18933.60615156 -18789.14346703
entropy T*S EENTRO = 0.03909201
eigenvalues EBANDS = -2133.31634582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49735856 eV
energy without entropy = -383.53645057 energy(sigma->0) = -383.51038923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1355237E-02 (-0.6653515E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1481144 magnetization
Broyden mixing:
rms(total) = 0.87819E-03 rms(broyden)= 0.87224E-03
rms(prec ) = 0.10618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
7.7377 4.2064 2.4279 2.4279 1.4217 1.4217 0.9988 0.9988 1.1890 1.1317
1.1317 0.9342 0.9342 0.9085 0.9085 0.7968 0.7968 0.4613 0.4613 0.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.56778060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21578005
PAW double counting = 18932.64845063 -18788.18586103
entropy T*S EENTRO = 0.03908491
eigenvalues EBANDS = -2133.22206599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49871380 eV
energy without entropy = -383.53779871 energy(sigma->0) = -383.51174210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8202404E-03 (-0.2908109E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1481212 magnetization
Broyden mixing:
rms(total) = 0.74386E-03 rms(broyden)= 0.74181E-03
rms(prec ) = 0.86106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
8.0310 4.5606 2.5013 2.5013 1.6117 1.6117 0.9969 0.9969 1.0110 1.0110
0.9365 0.9365 1.1045 1.1045 1.1068 0.4613 0.4613 0.4458 0.8485 0.8485
0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.64798604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21422594
PAW double counting = 18933.02691969 -18788.56442303
entropy T*S EENTRO = 0.03908737
eigenvalues EBANDS = -2133.14103621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49953404 eV
energy without entropy = -383.53862140 energy(sigma->0) = -383.51256316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3180395E-03 (-0.9057592E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1480925 magnetization
Broyden mixing:
rms(total) = 0.39899E-03 rms(broyden)= 0.39837E-03
rms(prec ) = 0.48459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
8.3219 5.1222 2.6660 2.6660 1.9435 1.4307 1.4307 1.4170 0.9969 0.9969
0.9328 0.9328 0.9765 0.9765 0.4613 0.4613 0.4458 1.0442 1.0442 0.8511
0.8511 0.8040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.69023165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21416874
PAW double counting = 18932.81096932 -18788.34853117
entropy T*S EENTRO = 0.03907448
eigenvalues EBANDS = -2133.09898003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49985208 eV
energy without entropy = -383.53892655 energy(sigma->0) = -383.51287690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2930649E-03 (-0.1334322E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1480896 magnetization
Broyden mixing:
rms(total) = 0.57092E-03 rms(broyden)= 0.56931E-03
rms(prec ) = 0.63193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
8.4599 5.3385 2.7828 2.5366 1.8495 1.4202 1.4202 1.5375 0.9904 0.9904
1.0484 1.0484 0.9234 0.9234 1.0949 1.0949 0.4613 0.4613 0.4458 0.8869
0.8869 0.8048 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.72265876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21422470
PAW double counting = 18931.92953482 -18787.46717006
entropy T*S EENTRO = 0.03906810
eigenvalues EBANDS = -2133.06682219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50014514 eV
energy without entropy = -383.53921325 energy(sigma->0) = -383.51316784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4255591E-04 (-0.1988389E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1480989 magnetization
Broyden mixing:
rms(total) = 0.33181E-03 rms(broyden)= 0.33121E-03
rms(prec ) = 0.36619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6918
8.4835 5.5458 2.7862 2.6325 2.1807 2.1807 1.4134 1.4134 0.9849 0.9849
0.4613 0.4613 0.4458 0.9369 0.9369 1.0010 1.0010 1.1009 1.1009 1.0060
1.0060 0.8615 0.8615 0.8152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.72731078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21415899
PAW double counting = 18932.02365749 -18787.56129615
entropy T*S EENTRO = 0.03907443
eigenvalues EBANDS = -2133.06214992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50018770 eV
energy without entropy = -383.53926212 energy(sigma->0) = -383.51321251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7141140E-04 (-0.2390595E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1480991 magnetization
Broyden mixing:
rms(total) = 0.24810E-03 rms(broyden)= 0.24776E-03
rms(prec ) = 0.27205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6900
8.6393 5.9689 3.3709 2.5545 1.9631 1.5395 1.5395 1.4761 1.2546 1.2546
0.9873 0.9873 1.0066 1.0066 0.9396 0.9396 1.0561 1.0561 0.4613 0.4613
0.4458 0.8642 0.8642 0.8069 0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.73486073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21409061
PAW double counting = 18932.10269577 -18787.64032938
entropy T*S EENTRO = 0.03907245
eigenvalues EBANDS = -2133.05460607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50025911 eV
energy without entropy = -383.53933156 energy(sigma->0) = -383.51328326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1949173E-04 (-0.8208396E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1480993 magnetization
Broyden mixing:
rms(total) = 0.14675E-03 rms(broyden)= 0.14656E-03
rms(prec ) = 0.16199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
8.6474 6.0047 3.4230 2.5076 2.0152 1.7773 1.7773 1.2301 1.2301 0.9873
0.9873 1.0444 1.0444 0.9312 0.9312 1.1772 1.0869 1.0869 0.4613 0.4613
0.4458 0.8936 0.8936 0.8560 0.8560 0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.74008671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21409950
PAW double counting = 18932.03711501 -18787.57473468
entropy T*S EENTRO = 0.03907032
eigenvalues EBANDS = -2133.04942028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50027860 eV
energy without entropy = -383.53934892 energy(sigma->0) = -383.51330204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1172572E-04 (-0.6079219E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1481137 magnetization
Broyden mixing:
rms(total) = 0.94342E-04 rms(broyden)= 0.94144E-04
rms(prec ) = 0.10876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7292
8.7421 6.4396 3.9011 2.5421 2.2246 1.9991 1.9991 1.2248 1.2248 1.3894
1.3894 0.9867 0.9867 0.9360 0.9360 0.9871 0.9871 0.4613 0.4613 0.4458
1.0697 1.0697 0.8847 0.8847 0.8454 0.8454 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.74150454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21405742
PAW double counting = 18932.10553910 -18787.64311209
entropy T*S EENTRO = 0.03906995
eigenvalues EBANDS = -2133.04801841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50029033 eV
energy without entropy = -383.53936028 energy(sigma->0) = -383.51331364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1705413E-04 (-0.5567979E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1481122 magnetization
Broyden mixing:
rms(total) = 0.89659E-04 rms(broyden)= 0.89363E-04
rms(prec ) = 0.97301E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
8.8286 6.8054 4.3703 2.8084 2.4386 1.8126 1.8126 1.2012 1.2012 1.4472
1.4472 0.9860 0.9860 0.9333 0.9333 1.0117 1.0117 0.4613 0.4613 0.4458
0.9230 0.9230 0.9951 0.9848 0.9848 0.8649 0.8649 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.74676653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21409253
PAW double counting = 18932.15571862 -18787.69329601
entropy T*S EENTRO = 0.03906738
eigenvalues EBANDS = -2133.04280160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50030738 eV
energy without entropy = -383.53937476 energy(sigma->0) = -383.51332984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5051219E-05 (-0.2172166E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1481122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.33197265
-Hartree energ DENC = -20551.74887721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21410754
PAW double counting = 18932.16546714 -18787.70305639
entropy T*S EENTRO = 0.03906689
eigenvalues EBANDS = -2133.04069864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50031243 eV
energy without entropy = -383.53937932 energy(sigma->0) = -383.51333473
--------------------------------------------------------------------------------------------------------
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 -57.5671 2 -57.3985 3 -57.9579 4 -57.6660 5 -57.5783
6 -58.0349 7 -93.0427 8 -93.5095 9 -93.0048 10 -92.7389
11 -92.7269 12 -93.1974 13 -93.5891 14 -93.1620 15 -92.7940
16 -92.8964 17 -79.3450 18 -79.6787 19 -80.4186 20 -80.2343
21 -79.5291 22 -79.8465 23 -80.5134 24 -80.3012 25 -71.9175
26 -72.1676 27 -72.1852 28 -71.9478 29 -72.4458 30 -72.2374
31 -41.6833 32 -41.5895 33 -43.3907 34 -41.1967 35 -41.1516
36 -41.2571 37 -41.7559 38 -41.7907 39 -41.7242 40 -44.7405
41 -44.6793 42 -39.7086 43 -39.6869 44 -39.6648 45 -39.7176
46 -39.6800 47 -39.7654 48 -42.8688 49 -42.8908 50 -42.8564
51 -42.9134 52 -41.7885 53 -41.6996 54 -43.5596 55 -41.3994
56 -41.3317 57 -41.4821 58 -41.8278 59 -41.8589 60 -41.8077
61 -44.8380 62 -44.7380 63 -39.9210 64 -39.8960 65 -39.8227
66 -39.8132 67 -39.7965 68 -39.8737 69 -43.1340 70 -43.1285
71 -42.9657 72 -42.9920
E-fermi : -5.1284 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0730 2.00000
2 -24.9945 2.00000
3 -24.5196 2.00000
4 -24.4391 2.00000
5 -24.1859 2.00000
6 -24.0351 2.00000
7 -23.6782 2.00000
8 -23.5036 2.00000
9 -20.6364 2.00000
10 -20.4588 2.00000
11 -20.3755 2.00000
12 -20.2688 2.00000
13 -19.5749 2.00000
14 -19.4842 2.00000
15 -17.3123 2.00000
16 -17.2153 2.00000
17 -16.8221 2.00000
18 -16.6839 2.00000
19 -16.4182 2.00000
20 -16.2556 2.00000
21 -13.7347 2.00000
22 -13.5739 2.00000
23 -13.3925 2.00000
24 -13.2015 2.00000
25 -12.8212 2.00000
26 -12.7615 2.00000
27 -12.5696 2.00000
28 -12.4981 2.00000
29 -12.2778 2.00000
30 -12.1058 2.00000
31 -11.7416 2.00000
32 -11.5880 2.00000
33 -11.5297 2.00000
34 -11.3798 2.00000
35 -11.2982 2.00000
36 -11.2479 2.00000
37 -10.6080 2.00000
38 -10.4813 2.00000
39 -10.2651 2.00000
40 -10.1582 2.00000
41 -10.0243 2.00000
42 -9.9102 2.00000
43 -9.8668 2.00000
44 -9.7729 2.00000
45 -9.6765 2.00000
46 -9.6429 2.00000
47 -9.5336 2.00000
48 -9.4929 2.00000
49 -9.4331 2.00000
50 -9.3666 2.00000
51 -9.3049 2.00000
52 -9.2257 2.00000
53 -9.1485 2.00000
54 -9.1021 2.00000
55 -9.0562 2.00000
56 -8.9084 2.00000
57 -8.8252 2.00000
58 -8.6978 2.00000
59 -8.6803 2.00000
60 -8.6067 2.00000
61 -8.4661 2.00000
62 -8.4214 2.00000
63 -8.2475 2.00000
64 -8.1582 2.00000
65 -8.1256 2.00000
66 -8.0503 2.00000
67 -7.9526 2.00000
68 -7.9011 2.00000
69 -7.8717 2.00000
70 -7.7773 2.00000
71 -7.5564 2.00000
72 -7.4467 2.00000
73 -7.4376 2.00000
74 -7.3299 2.00000
75 -7.2245 2.00000
76 -7.1067 2.00000
77 -7.0334 2.00000
78 -7.0116 2.00000
79 -6.8951 2.00000
80 -6.8183 2.00000
81 -6.7895 2.00000
82 -6.7302 2.00000
83 -6.7080 2.00000
84 -6.5396 2.00000
85 -6.1304 2.00000
86 -6.0750 2.00000
87 -5.9240 2.00000
88 -5.8493 2.00000
89 -5.5825 2.00607
90 -5.3411 2.06104
91 -5.3016 2.01010
92 -5.2693 1.92278
93 -0.8437 -0.00000
94 -0.7536 -0.00000
95 -0.4115 -0.00000
96 -0.3119 -0.00000
97 -0.1991 -0.00000
98 -0.1177 -0.00000
99 -0.0455 -0.00000
100 -0.0204 -0.00000
101 0.1576 -0.00000
102 0.2325 0.00000
103 0.2832 0.00000
104 0.3571 0.00000
105 0.3848 0.00000
106 0.4018 0.00000
107 0.5048 0.00000
108 0.5208 0.00000
109 0.5569 0.00000
110 0.6189 0.00000
111 0.6428 0.00000
112 0.6596 0.00000
113 0.6805 0.00000
114 0.7106 0.00000
115 0.7588 0.00000
116 0.7732 0.00000
117 0.8079 0.00000
118 0.8180 0.00000
119 0.8297 0.00000
120 0.8576 0.00000
121 0.9059 0.00000
122 0.9206 0.00000
123 0.9299 0.00000
124 1.0518 0.00000
125 1.0625 0.00000
126 1.0778 0.00000
127 1.0951 0.00000
128 1.1165 0.00000
129 1.1622 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 17.997 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -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 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.202 -0.038 0.015 0.031 -0.006
-3.071 1.328 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.005 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5021.65975 3841.43297 5331.22639 626.46805 -454.01700 1362.76949
Hartree 7007.99354 5974.10438 7569.65354 527.14744 -380.73029 1313.54571
E(xc) -723.84329 -724.10368 -723.92111 0.27502 -0.29584 -0.08230
Local -14021.30333-11804.94482-14867.76667 -1145.52766 812.90967 -2678.13805
n-local -65.33944 -63.01269 -64.47795 -0.00473 -0.31169 -1.28455
augment 10.96667 10.21342 10.06040 -0.35856 1.47559 -0.04051
Kinetic 2746.28412 2742.57160 2721.37680 -7.61086 20.98459 3.76912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8192288 -10.9760687 -11.0858642 0.3887010 0.0150332 0.5389078
in kB -1.9260359 -1.9539565 -1.9735023 0.0691964 0.0026762 0.0959362
external PRESSURE = -1.9511649 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.963E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.960E-04 0.186E-04 -.437E-05
0.552E+02 0.183E+03 0.275E+02 -.549E+02 -.179E+03 -.273E+02 -.325E+00 -.305E+01 -.271E+00 -.331E-04 -.882E-04 -.104E-03
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.251E+00 -.731E-04 0.252E-05 -.497E-06
-.127E+03 -.293E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.268E+01 -.200E+00 0.258E+01 -.703E-04 -.164E-04 -.248E-04
0.775E+02 -.575E+02 -.917E+02 -.747E+02 0.569E+02 0.904E+02 -.283E+01 0.577E+00 0.127E+01 -.863E-04 -.208E-04 -.120E-03
0.540E+02 -.149E+03 -.632E+02 -.517E+02 0.148E+03 0.619E+02 -.221E+01 0.166E+01 0.124E+01 -.195E-04 -.828E-04 0.421E-04
0.816E+02 0.546E+02 -.181E+01 -.838E+02 -.564E+02 0.196E+00 0.220E+01 0.182E+01 0.162E+01 -.816E-04 -.133E-04 -.104E-03
0.115E+03 0.231E+02 -.216E+02 -.115E+03 -.260E+02 0.232E+02 0.148E+00 0.286E+01 -.166E+01 -.873E-04 0.458E-04 0.180E-04
-.265E+02 -.160E+03 0.262E+02 0.282E+02 0.162E+03 -.274E+02 -.161E+01 -.241E+01 0.124E+01 0.188E-03 0.451E-03 -.325E-03
-.518E+02 0.956E+02 0.756E+02 0.534E+02 -.965E+02 -.765E+02 -.163E+01 0.926E+00 0.855E+00 0.866E-03 0.584E-03 -.132E-03
0.141E+02 0.162E+03 -.755E+02 -.143E+02 -.165E+03 0.769E+02 0.192E+00 0.215E+01 -.135E+01 0.360E-03 -.484E-03 -.280E-03
-.315E+02 -.495E+02 -.466E+02 0.297E+02 0.523E+02 0.471E+02 0.175E+01 -.277E+01 -.491E+00 -.921E-04 0.659E-04 -.590E-04
-.399E+02 -.884E+02 -.563E+02 0.379E+02 0.880E+02 0.589E+02 0.206E+01 0.439E+00 -.262E+01 -.104E-05 -.662E-04 -.283E-04
-.206E+03 0.102E+03 0.498E+02 0.208E+03 -.104E+03 -.514E+02 -.200E+01 0.220E+01 0.148E+01 -.723E-04 -.209E-03 -.510E-04
0.554E+02 0.995E+02 0.878E+02 -.572E+02 -.100E+03 -.894E+02 0.178E+01 0.258E+00 0.152E+01 0.920E-04 0.834E-04 0.792E-04
0.775E+02 0.110E+03 -.992E+02 -.791E+02 -.110E+03 0.101E+03 0.138E+01 0.168E+00 -.218E+01 0.104E-03 0.181E-04 -.176E-03
-.888E+02 -.645E+02 0.261E+03 0.125E+03 0.616E+02 -.271E+03 -.359E+02 0.286E+01 0.104E+02 0.139E-04 0.325E-04 -.123E-03
0.720E+02 -.558E+02 -.103E+03 -.790E+02 0.528E+02 0.121E+03 0.685E+01 0.293E+01 -.176E+02 -.174E-03 0.150E-03 -.365E-03
0.620E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 -.935E-05 -.129E-04 -.743E-04
0.231E+03 -.228E+03 -.519E+02 -.215E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.847E+01 -.999E-04 0.535E-04 0.909E-04
-.286E+02 0.230E+02 0.291E+03 0.132E+02 -.517E+02 -.310E+03 0.154E+02 0.287E+02 0.186E+02 -.826E-04 -.120E-04 -.866E-04
-.202E+03 0.459E+02 -.835E+02 0.207E+03 -.441E+02 0.982E+02 -.537E+01 -.181E+01 -.146E+02 -.982E-04 -.398E-04 -.114E-03
-.841E+02 -.118E+03 0.250E+03 0.737E+02 0.849E+02 -.255E+03 0.104E+02 0.328E+02 0.558E+01 -.407E-04 -.179E-03 -.147E-03
-.307E+03 -.171E+03 -.281E+02 0.333E+03 0.157E+03 0.479E+01 -.264E+02 0.139E+02 0.234E+02 0.678E-05 -.115E-03 -.286E-04
-.101E+02 0.492E+02 -.623E+01 0.100E+02 -.508E+02 0.669E+01 0.977E-01 0.156E+01 -.452E+00 0.782E-03 0.237E-03 -.533E-03
0.947E+02 0.412E+02 -.202E+03 -.936E+02 -.565E+02 0.205E+03 -.113E+01 0.153E+02 -.313E+01 0.791E-04 0.297E-03 0.559E-04
0.405E+01 -.121E+03 0.667E+02 -.180E+02 0.121E+03 -.715E+02 0.139E+02 -.256E+00 0.483E+01 -.375E-04 0.370E-03 -.292E-03
-.359E+02 0.127E+03 -.589E+00 0.348E+02 -.128E+03 0.987E+00 0.109E+01 0.801E+00 -.104E+00 0.444E-04 -.281E-04 -.538E-04
-.654E+02 0.781E+02 -.211E+03 0.524E+02 -.833E+02 0.216E+03 0.132E+02 0.526E+01 -.555E+01 0.671E-04 0.638E-05 -.862E-04
-.710E+02 0.182E+03 0.996E+02 0.570E+02 -.183E+03 -.106E+03 0.139E+02 0.128E+01 0.600E+01 0.197E-04 0.111E-03 0.554E-04
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.343E-04 0.683E-05 0.681E-05
0.860E+01 -.737E+02 -.427E+02 -.747E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.217E-04 0.147E-04 0.449E-05
0.447E+02 -.466E+02 0.774E+02 -.508E+02 0.500E+02 -.813E+02 0.613E+01 -.338E+01 0.395E+01 -.179E-04 0.116E-04 -.242E-04
0.260E+02 0.632E+02 -.495E+02 -.267E+02 -.655E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 -.127E-04 -.276E-04 -.248E-04
-.368E+02 0.599E+02 0.338E+02 0.414E+02 -.618E+02 -.357E+02 -.466E+01 0.190E+01 0.196E+01 0.289E-05 -.282E-04 -.249E-04
0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.216E-06 -.173E-04 -.144E-04
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.137E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.863E-05 -.103E-06 0.138E-05
0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.150E-04 0.571E-05 0.450E-05
0.251E+01 0.677E+02 0.277E+02 0.742E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.146E-04 0.360E-05 -.257E-05
0.639E+02 -.602E+02 0.931E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.564E+01 0.225E-06 -.868E-05 -.364E-05
0.113E+03 0.280E+00 -.448E+02 -.120E+03 -.215E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 0.358E-04 0.130E-04 -.356E-05
-.128E+02 -.344E+02 0.485E+02 0.139E+02 0.353E+02 -.514E+02 -.102E+01 -.867E+00 0.286E+01 0.963E-04 0.544E-04 -.288E-04
0.764E+01 -.626E+02 -.270E+02 -.770E+01 0.651E+02 0.289E+02 0.595E-01 -.245E+01 -.189E+01 0.666E-04 0.913E-04 -.349E-04
-.139E+02 0.411E+02 -.855E+01 0.154E+02 -.433E+02 0.102E+02 -.149E+01 0.213E+01 -.160E+01 0.839E-04 0.707E-04 -.477E-04
-.724E+01 0.227E+02 0.562E+02 0.735E+01 -.235E+02 -.592E+02 -.124E+00 0.724E+00 0.299E+01 0.967E-04 0.766E-04 0.314E-04
0.257E+02 0.598E+02 -.155E+01 -.276E+02 -.619E+02 0.305E+00 0.195E+01 0.205E+01 0.125E+01 0.830E-06 -.111E-03 -.826E-04
-.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 0.139E-03 -.705E-04 -.245E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 -.300E-03 0.126E-03 -.322E-04
-.188E+02 -.433E+02 -.785E+02 0.222E+02 0.475E+02 0.832E+02 -.338E+01 -.422E+01 -.473E+01 0.170E-03 0.218E-03 0.219E-03
-.423E+02 -.385E+02 0.685E+02 0.471E+02 0.407E+02 -.734E+02 -.484E+01 -.215E+01 0.487E+01 -.216E-03 -.818E-04 0.208E-03
-.961E+00 -.542E+02 -.594E+02 0.208E+01 0.574E+02 0.657E+02 -.116E+01 -.321E+01 -.633E+01 -.176E-04 -.122E-03 -.326E-03
-.203E+02 -.103E+02 -.858E+02 0.198E+02 0.104E+02 0.910E+02 0.553E+00 -.976E-01 -.523E+01 -.124E-04 -.141E-05 -.283E-05
-.936E+02 0.161E+02 -.781E+01 0.985E+02 -.179E+02 0.696E+01 -.489E+01 0.182E+01 0.846E+00 -.188E-04 -.368E-05 -.879E-05
-.363E+02 -.625E+02 0.745E+02 0.393E+02 0.694E+02 -.774E+02 -.300E+01 -.686E+01 0.289E+01 -.153E-05 0.120E-04 -.211E-04
0.146E+02 -.413E+01 -.813E+02 -.146E+02 0.315E+01 0.865E+02 0.528E-01 0.991E+00 -.528E+01 -.728E-05 0.196E-05 -.112E-04
0.416E+02 0.250E+02 0.522E+01 -.448E+02 -.287E+02 -.755E+01 0.323E+01 0.368E+01 0.235E+01 -.502E-04 0.234E-05 -.649E-04
0.405E+02 -.652E+02 -.102E+02 -.426E+02 0.700E+02 0.941E+01 0.215E+01 -.481E+01 0.796E+00 -.219E-04 -.220E-04 -.282E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 -.338E-05 -.456E-04 0.179E-04
0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.226E+00 -.559E+00 -.532E+01 -.464E-05 -.187E-04 0.479E-05
0.621E+02 -.147E+02 -.411E+00 -.668E+02 0.124E+02 -.694E+00 0.474E+01 0.232E+01 0.111E+01 0.123E-04 -.178E-04 0.636E-05
-.351E+02 -.890E+02 0.868E+02 0.372E+02 0.953E+02 -.918E+02 -.202E+01 -.628E+01 0.505E+01 -.101E-04 -.498E-04 -.805E-05
-.371E+02 -.902E+02 -.710E+02 0.374E+02 0.963E+02 0.767E+02 -.333E+00 -.604E+01 -.567E+01 -.881E-05 -.574E-04 -.235E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.716E+00 0.161E+00 0.298E+01 -.446E-05 -.115E-04 -.697E-05
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.244E+01 0.847E+00 -.170E+01 -.298E-05 -.216E-04 -.711E-05
0.374E+02 0.437E+02 -.219E+00 -.400E+02 -.450E+02 0.120E+01 0.262E+01 0.134E+01 -.973E+00 0.216E-04 0.209E-04 -.174E-05
0.706E+01 0.133E+01 0.522E+02 -.760E+01 0.471E+00 -.547E+02 0.540E+00 -.178E+01 0.250E+01 0.764E-05 0.135E-04 0.173E-04
0.375E+02 -.275E+01 -.276E+02 -.397E+02 0.474E+01 0.278E+02 0.232E+01 -.201E+01 -.177E+00 0.251E-04 0.744E-05 -.281E-04
0.186E+02 0.570E+02 -.249E+02 -.197E+02 -.598E+02 0.253E+02 0.110E+01 0.286E+01 -.370E+00 0.247E-04 0.914E-05 -.287E-04
-.283E+02 -.578E+02 -.551E+02 0.296E+02 0.646E+02 0.568E+02 -.134E+01 -.685E+01 -.168E+01 0.533E-05 -.105E-05 -.126E-04
-.756E+02 0.569E+02 -.449E+02 0.812E+02 -.610E+02 0.464E+02 -.566E+01 0.410E+01 -.149E+01 0.707E-05 0.318E-05 -.231E-04
-.702E+02 0.115E+02 0.648E+02 0.753E+02 -.997E+01 -.695E+02 -.514E+01 -.154E+01 0.478E+01 -.202E-04 0.232E-04 0.374E-04
-.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.375E+02 -.195E+01 0.540E+01 -.432E+01 -.806E-05 0.592E-04 -.615E-05
-----------------------------------------------------------------------------------------------
0.394E+02 -.587E+02 -.326E+02 -.163E-12 -.114E-12 0.263E-12 -.394E+02 0.587E+02 0.326E+02 0.133E-02 0.129E-02 -.337E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23097 10.56481 4.71030 -0.001341 -0.003657 0.006009
7.78914 7.96145 3.97874 -0.009888 -0.011664 0.001557
3.88335 9.14030 3.22935 -0.002853 0.003237 -0.003941
19.57622 12.75291 7.47928 0.015803 -0.013008 0.000354
16.68358 11.59891 7.50342 0.007032 -0.020370 0.022486
18.07736 15.49417 7.47759 0.003396 0.000860 -0.003657
7.84824 9.82479 4.08398 0.024036 -0.007735 0.006159
4.83035 10.73396 3.49531 0.015526 0.002467 0.001831
10.59282 10.80908 5.22546 0.037213 0.011221 0.011905
13.26484 9.51678 5.23283 -0.019491 0.035820 -0.018423
11.02357 8.46657 7.09084 -0.013000 0.024990 0.002949
18.39313 11.47570 6.76157 -0.009129 0.045670 0.004698
19.50467 14.48468 6.80611 0.022899 0.033839 0.007037
19.30085 8.42369 6.70852 -0.057654 -0.030339 -0.090652
17.35281 6.39644 5.65199 0.039931 -0.170143 -0.107679
17.20026 7.31258 8.57926 -0.227537 -0.080335 -0.417744
8.22461 10.48375 2.61565 0.003663 -0.004966 -0.021483
9.04984 10.23024 5.14634 -0.058929 -0.013692 -0.015672
5.56614 11.25094 2.08126 -0.013073 0.000574 0.002807
3.77100 11.95669 3.90125 0.000605 0.005691 0.000728
18.31741 11.64193 5.11654 -0.003456 0.004350 0.016516
18.98468 9.98179 7.12510 0.021048 -0.023051 0.024429
19.38030 14.26894 5.14892 0.001855 -0.012833 -0.001107
20.93328 15.31275 7.04152 -0.007115 0.013406 0.015147
11.63428 9.55102 5.84991 0.012664 -0.012678 0.000125
10.14909 9.22223 8.37210 -0.013828 -0.017280 -0.008620
13.91855 11.11328 5.32109 -0.000804 0.024363 -0.009448
17.93983 7.37763 6.97584 0.043295 0.122421 0.292616
18.25355 7.68740 9.87721 0.296038 0.070286 0.199641
18.40276 5.13967 5.08981 -0.088408 0.093627 -0.003137
5.88253 9.99237 5.58744 0.001561 0.006969 -0.002484
6.46685 11.58163 5.07228 -0.002069 -0.001433 -0.002831
7.46094 10.88966 2.15416 -0.000577 -0.004133 0.002010
7.63447 7.50060 4.96555 -0.005552 -0.004848 0.010840
8.74042 7.58014 3.57754 0.002032 0.000219 -0.001810
6.98597 7.61958 3.30807 -0.000956 0.003150 0.000471
3.08804 9.26497 2.47842 0.000787 0.000405 -0.000232
3.41701 8.78600 4.16226 -0.002324 0.002897 -0.001932
4.55539 8.34399 2.87538 -0.003421 -0.003968 -0.001712
5.00984 11.71307 1.43430 0.000762 0.001555 -0.000833
2.91882 11.70965 4.29087 -0.001182 -0.005280 0.001639
11.08450 11.20924 3.87820 0.004261 0.007594 -0.007998
10.55852 11.98649 6.14109 -0.004078 -0.001957 0.001819
13.98789 8.47278 6.02307 0.007050 -0.020716 0.004830
13.33031 9.17056 3.78177 -0.006168 -0.018215 -0.008525
10.07961 7.48383 6.48633 -0.003578 -0.008335 -0.000933
12.20761 7.78135 7.67942 0.005516 -0.005062 0.000961
9.20069 9.55241 8.20746 0.003696 -0.006256 -0.005941
10.62836 9.83112 9.03123 0.006291 0.010013 0.007054
14.61281 11.41141 4.63889 -0.003196 -0.020104 -0.020134
14.09266 11.55783 6.21965 -0.036938 -0.006337 -0.007728
19.45174 12.78254 8.57547 0.002837 0.003804 -0.002467
20.59823 12.37801 7.29237 0.011940 0.009162 -0.000514
18.69070 12.48736 4.78826 -0.005271 -0.006226 0.002196
16.68396 11.40110 8.58592 0.017844 0.014748 -0.000426
16.02804 10.85567 7.02540 0.008378 -0.007704 0.015983
16.24665 12.59584 7.33599 0.003413 -0.002532 0.006043
18.05396 16.50249 7.03621 0.002751 0.002551 0.000787
18.13828 15.60487 8.57184 0.004760 0.001747 -0.004764
17.11522 15.01148 7.24993 -0.007848 -0.003335 -0.000394
19.61654 15.01772 4.57914 0.004464 0.005839 -0.003178
20.94311 16.01382 7.71116 -0.001708 -0.012017 -0.012784
19.64537 8.32196 5.25580 0.006532 0.006742 0.025933
20.47549 8.01584 7.52901 0.019613 -0.002584 0.029820
16.09942 5.75569 6.14372 -0.003184 0.012120 0.011486
17.10761 7.25169 4.45793 -0.003838 0.017807 -0.006940
16.08215 8.29997 8.67078 0.030616 -0.020306 0.026648
16.68433 5.92237 8.75193 0.020791 0.019196 0.026938
18.45279 8.65982 10.10371 -0.031988 -0.031650 0.001729
19.06700 7.10666 10.07759 -0.071253 0.027392 -0.006689
19.14072 5.36253 4.42625 0.001731 -0.002975 -0.001386
18.68832 4.38490 5.70824 0.009003 -0.029009 0.010015
-----------------------------------------------------------------------------------
total drift: 0.017293 -0.038558 0.012323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5003124305 eV
energy without entropy= -383.5393793163 energy(sigma->0) = -383.51333473
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.962 0.267 1.906
10 0.678 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.982 0.237 1.897
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.963 2.235 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.238 0.014 3.215
30 0.963 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 704.583
User time (sec): 624.475
System time (sec): 80.108
Elapsed time (sec): 705.339
Maximum memory used (kb): 1304568.
Average memory used (kb): N/A
Minor page faults: 409994
Major page faults: 0
Voluntary context switches: 13167