iterations/neb0_image02_iter54_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:23:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.66 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.581 0.319 0.380- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.576 0.364 0.575- 68 1.49 67 1.49 28 1.75 29 1.75
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 7 1.65 9 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.65 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.72
28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.77
29 0.612 0.384 0.663- 70 1.00 69 1.00 16 1.75
30 0.615 0.256 0.342- 71 1.02 72 1.03 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.283- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.458 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.49
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.432 0.678- 29 1.00
70 0.638 0.355 0.676- 29 1.00
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.383- 30 1.03
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)
0.205205470 0.528947400 0.309573770
0.256956120 0.398434900 0.261593500
0.126746980 0.457475200 0.211294240
0.655279770 0.637354430 0.502577420
0.558825550 0.579302530 0.505680520
0.605057540 0.774551710 0.502773870
0.259160690 0.491623250 0.268319440
0.158353350 0.537126450 0.228939010
0.350722670 0.541105790 0.344461940
0.439625100 0.476091350 0.344319100
0.365166750 0.423987840 0.468680880
0.615673860 0.573537510 0.455570960
0.652594730 0.724070060 0.457745950
0.646134190 0.420752090 0.451347010
0.581150230 0.319330030 0.380217180
0.575759450 0.364467160 0.574669360
0.271536030 0.523675590 0.169730830
0.299140110 0.511930240 0.338552430
0.182563800 0.562715010 0.134292210
0.123149390 0.598187250 0.256881050
0.612439650 0.581905590 0.346144190
0.635824820 0.498771150 0.479376190
0.648324260 0.713037850 0.347335520
0.700115370 0.765871780 0.472743550
0.385437970 0.478363870 0.386137460
0.335654900 0.461218560 0.554143770
0.461647620 0.555638550 0.350023470
0.600913750 0.368640050 0.469601950
0.611979290 0.384381490 0.662544040
0.615352880 0.256483400 0.342386130
0.193595740 0.500496090 0.368146400
0.213158090 0.579820280 0.333449750
0.246349550 0.544800350 0.139158000
0.251704940 0.375062120 0.327133500
0.288681110 0.379252190 0.234861050
0.230227920 0.381663060 0.216635870
0.100376730 0.463952500 0.161044390
0.111052610 0.439822040 0.273359750
0.149105690 0.417580140 0.187718800
0.164010090 0.586280330 0.091611220
0.094702920 0.585589480 0.282515690
0.367120670 0.561340200 0.254939880
0.349394430 0.599859030 0.405559230
0.463612970 0.423594100 0.396673240
0.441632530 0.458443610 0.247645340
0.333843850 0.374778410 0.428135260
0.404694980 0.389538970 0.507829990
0.304068970 0.477558270 0.542424770
0.351338360 0.492303090 0.597844380
0.484883650 0.570618140 0.304701010
0.466941130 0.578399660 0.409672440
0.651264890 0.638791390 0.575730820
0.689415440 0.619174330 0.489811360
0.625278250 0.623604300 0.323606450
0.558557280 0.570109900 0.577900840
0.537180080 0.541787990 0.473911350
0.544032850 0.628975990 0.493577370
0.604329510 0.824903910 0.473158620
0.607127710 0.780212880 0.575725960
0.572927360 0.750442470 0.487753720
0.656545580 0.750243380 0.309243780
0.700567410 0.800447030 0.517979520
0.657481300 0.415752260 0.354829770
0.685319480 0.400508810 0.506486380
0.539304670 0.288083260 0.413852010
0.573011090 0.362534400 0.301355830
0.538500340 0.413614260 0.582748790
0.559203550 0.295131150 0.587691690
0.617274160 0.432407190 0.677629620
0.638015130 0.355171130 0.676296960
0.640309410 0.267476140 0.298323040
0.625043170 0.218200630 0.383477450
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)
0.20520547 0.52894740 0.30957377
0.25695612 0.39843490 0.26159350
0.12674698 0.45747520 0.21129424
0.65527977 0.63735443 0.50257742
0.55882555 0.57930253 0.50568052
0.60505754 0.77455171 0.50277387
0.25916069 0.49162325 0.26831944
0.15835335 0.53712645 0.22893901
0.35072267 0.54110579 0.34446194
0.43962510 0.47609135 0.34431910
0.36516675 0.42398784 0.46868088
0.61567386 0.57353751 0.45557096
0.65259473 0.72407006 0.45774595
0.64613419 0.42075209 0.45134701
0.58115023 0.31933003 0.38021718
0.57575945 0.36446716 0.57466936
0.27153603 0.52367559 0.16973083
0.29914011 0.51193024 0.33855243
0.18256380 0.56271501 0.13429221
0.12314939 0.59818725 0.25688105
0.61243965 0.58190559 0.34614419
0.63582482 0.49877115 0.47937619
0.64832426 0.71303785 0.34733552
0.70011537 0.76587178 0.47274355
0.38543797 0.47836387 0.38613746
0.33565490 0.46121856 0.55414377
0.46164762 0.55563855 0.35002347
0.60091375 0.36864005 0.46960195
0.61197929 0.38438149 0.66254404
0.61535288 0.25648340 0.34238613
0.19359574 0.50049609 0.36814640
0.21315809 0.57982028 0.33344975
0.24634955 0.54480035 0.13915800
0.25170494 0.37506212 0.32713350
0.28868111 0.37925219 0.23486105
0.23022792 0.38166306 0.21663587
0.10037673 0.46395250 0.16104439
0.11105261 0.43982204 0.27335975
0.14910569 0.41758014 0.18771880
0.16401009 0.58628033 0.09161122
0.09470292 0.58558948 0.28251569
0.36712067 0.56134020 0.25493988
0.34939443 0.59985903 0.40555923
0.46361297 0.42359410 0.39667324
0.44163253 0.45844361 0.24764534
0.33384385 0.37477841 0.42813526
0.40469498 0.38953897 0.50782999
0.30406897 0.47755827 0.54242477
0.35133836 0.49230309 0.59784438
0.48488365 0.57061814 0.30470101
0.46694113 0.57839966 0.40967244
0.65126489 0.63879139 0.57573082
0.68941544 0.61917433 0.48981136
0.62527825 0.62360430 0.32360645
0.55855728 0.57010990 0.57790084
0.53718008 0.54178799 0.47391135
0.54403285 0.62897599 0.49357737
0.60432951 0.82490391 0.47315862
0.60712771 0.78021288 0.57572596
0.57292736 0.75044247 0.48775372
0.65654558 0.75024338 0.30924378
0.70056741 0.80044703 0.51797952
0.65748130 0.41575226 0.35482977
0.68531948 0.40050881 0.50648638
0.53930467 0.28808326 0.41385201
0.57301109 0.36253440 0.30135583
0.53850034 0.41361426 0.58274879
0.55920355 0.29513115 0.58769169
0.61727416 0.43240719 0.67762962
0.63801513 0.35517113 0.67629696
0.64030941 0.26747614 0.29832304
0.62504317 0.21820063 0.38347745
position of ions in cartesian coordinates (Angst):
6.15616410 10.57894800 4.64360655
7.70868360 7.96869800 3.92390250
3.80240940 9.14950400 3.16941360
19.65839310 12.74708860 7.53866130
16.76476650 11.58605060 7.58520780
18.15172620 15.49103420 7.54160805
7.77482070 9.83246500 4.02479160
4.75060050 10.74252900 3.43408515
10.52168010 10.82211580 5.16692910
13.18875300 9.52182700 5.16478650
10.95500250 8.47975680 7.03021320
18.47021580 11.47075020 6.83356440
19.57784190 14.48140120 6.86618925
19.38402570 8.41504180 6.77020515
17.43450690 6.38660060 5.70325770
17.27278350 7.28934320 8.62004040
8.14608090 10.47351180 2.54596245
8.97420330 10.23860480 5.07828645
5.47691400 11.25430020 2.01438315
3.69448170 11.96374500 3.85321575
18.37318950 11.63811180 5.19216285
19.07474460 9.97542300 7.19064285
19.44972780 14.26075700 5.21003280
21.00346110 15.31743560 7.09115325
11.56313910 9.56727740 5.79206190
10.06964700 9.22437120 8.31215655
13.84942860 11.11277100 5.25035205
18.02741250 7.37280100 7.04402925
18.35937870 7.68762980 9.93816060
18.46058640 5.12966800 5.13579195
5.80787220 10.00992180 5.52219600
6.39474270 11.59640560 5.00174625
7.39048650 10.89600700 2.08737000
7.55114820 7.50124240 4.90700250
8.66043330 7.58504380 3.52291575
6.90683760 7.63326120 3.24953805
3.01130190 9.27905000 2.41566585
3.33157830 8.79644080 4.10039625
4.47317070 8.35160280 2.81578200
4.92030270 11.72560660 1.37416830
2.84108760 11.71178960 4.23773535
11.01362010 11.22680400 3.82409820
10.48183290 11.99718060 6.08338845
13.90838910 8.47188200 5.95009860
13.24897590 9.16887220 3.71468010
10.01531550 7.49556820 6.42202890
12.14084940 7.79077940 7.61744985
9.12206910 9.55116540 8.13637155
10.54015080 9.84606180 8.96766570
14.54650950 11.41236280 4.57051515
14.00823390 11.56799320 6.14508660
19.53794670 12.77582780 8.63596230
20.68246320 12.38348660 7.34717040
18.75834750 12.47208600 4.85409675
16.75671840 11.40219800 8.66851260
16.11540240 10.83575980 7.10867025
16.32098550 12.57951980 7.40366055
18.12988530 16.49807820 7.09737930
18.21383130 15.60425760 8.63588940
17.18782080 15.00884940 7.31630580
19.69636740 15.00486760 4.63865670
21.01702230 16.00894060 7.76969280
19.72443900 8.31504520 5.32244655
20.55958440 8.01017620 7.59729570
16.17914010 5.76166520 6.20778015
17.19033270 7.25068800 4.52033745
16.15501020 8.27228520 8.74123185
16.77610650 5.90262300 8.81537535
18.51822480 8.64814380 10.16444430
19.14045390 7.10342260 10.14445440
19.20928230 5.34952280 4.47484560
18.75129510 4.36401260 5.75216175
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2384
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448466E+04 (-0.4419527E+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 = 13985.06507045
-Hartree energ DENC = -19502.85059877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78313493
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00927607
eigenvalues EBANDS = -1103.39090403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.46593085 eV
energy without entropy = 1448.45665478 energy(sigma->0) = 1448.46283882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224031E+04 (-0.1147027E+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 = 13985.06507045
-Hartree energ DENC = -19502.85059877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78313493
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05670054
eigenvalues EBANDS = -2327.46908681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.43517254 eV
energy without entropy = 224.37847200 energy(sigma->0) = 224.41627236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874706E+03 (-0.5843601E+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 = 13985.06507045
-Hartree energ DENC = -19502.85059877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78313493
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03451120
eigenvalues EBANDS = -2914.91752691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03545691 eV
energy without entropy = -363.06996811 energy(sigma->0) = -363.04696064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7048742E+02 (-0.7025335E+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 = 13985.06507045
-Hartree energ DENC = -19502.85059877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78313493
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940031
eigenvalues EBANDS = -2985.40983384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52287472 eV
energy without entropy = -433.56227504 energy(sigma->0) = -433.53600816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581180E+01 (-0.1578568E+01)
number of electron 183.9999999 magnetization
augmentation part 8.2918389 magnetization
Broyden mixing:
rms(total) = 0.42634E+01 rms(broyden)= 0.42609E+01
rms(prec ) = 0.44236E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -19502.85059877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78313493
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946613
eigenvalues EBANDS = -2986.99107990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10405496 eV
energy without entropy = -435.14352109 energy(sigma->0) = -435.11721034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4604567E+02 (-0.1482438E+02)
number of electron 184.0000005 magnetization
augmentation part 6.3960595 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -19931.87651589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12198076
PAW double counting = 10121.02546216 -9975.53924258
entropy T*S EENTRO = 0.05418404
eigenvalues EBANDS = -2532.15102882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05838427 eV
energy without entropy = -389.11256832 energy(sigma->0) = -389.07644562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3478450E+01 (-0.1327101E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1046092 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20074.75609559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33768157
PAW double counting = 15013.41603596 -14868.65444011
entropy T*S EENTRO = 0.03516720
eigenvalues EBANDS = -2393.26505979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57993471 eV
energy without entropy = -385.61510191 energy(sigma->0) = -385.59165711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1466905E+01 (-0.2011280E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1979039 magnetization
Broyden mixing:
rms(total) = 0.43708E+00 rms(broyden)= 0.43699E+00
rms(prec ) = 0.45743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
2.2252 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20148.02060090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34345390
PAW double counting = 17227.01857354 -17082.46968281
entropy T*S EENTRO = 0.04966929
eigenvalues EBANDS = -2322.34121887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11302980 eV
energy without entropy = -384.16269909 energy(sigma->0) = -384.12958623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5328785E+00 (-0.1967372E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1778116 magnetization
Broyden mixing:
rms(total) = 0.14117E+00 rms(broyden)= 0.14094E+00
rms(prec ) = 0.16009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
2.3212 1.0633 1.0633 0.7464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20228.44750351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36236684
PAW double counting = 18840.94454957 -18696.68802610
entropy T*S EENTRO = 0.03997633
eigenvalues EBANDS = -2245.09829046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58015128 eV
energy without entropy = -383.62012761 energy(sigma->0) = -383.59347672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7444544E-01 (-0.4053174E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1610526 magnetization
Broyden mixing:
rms(total) = 0.10929E+00 rms(broyden)= 0.10910E+00
rms(prec ) = 0.12545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
2.3094 1.1108 0.9814 0.7005 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20248.10801495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02284358
PAW double counting = 18998.42453402 -18854.16375423
entropy T*S EENTRO = 0.03824510
eigenvalues EBANDS = -2226.02633542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50570584 eV
energy without entropy = -383.54395094 energy(sigma->0) = -383.51845420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2939112E-01 (-0.9736763E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1598814 magnetization
Broyden mixing:
rms(total) = 0.78570E-01 rms(broyden)= 0.78450E-01
rms(prec ) = 0.94454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.2398 1.3429 0.9974 0.9974 0.7803 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20255.68541851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15165388
PAW double counting = 18996.37203684 -18852.07950167
entropy T*S EENTRO = 0.04274803
eigenvalues EBANDS = -2218.58460934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47631472 eV
energy without entropy = -383.51906274 energy(sigma->0) = -383.49056406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2538404E-01 (-0.5119519E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1630733 magnetization
Broyden mixing:
rms(total) = 0.68576E-01 rms(broyden)= 0.68466E-01
rms(prec ) = 0.84912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.1758 1.6389 1.1404 1.1404 0.8912 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20268.55163516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33942046
PAW double counting = 18970.09929441 -18825.75223783
entropy T*S EENTRO = 0.05368521
eigenvalues EBANDS = -2205.94623380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45093068 eV
energy without entropy = -383.50461588 energy(sigma->0) = -383.46882574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1254414E-01 (-0.3389673E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1586215 magnetization
Broyden mixing:
rms(total) = 0.10851E+00 rms(broyden)= 0.10818E+00
rms(prec ) = 0.12191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.1130 2.1130 1.0687 1.0687 0.7684 0.7684 0.3790 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20281.71898255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58570193
PAW double counting = 18971.80035331 -18827.41970720
entropy T*S EENTRO = 0.05226162
eigenvalues EBANDS = -2193.04478970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43838653 eV
energy without entropy = -383.49064815 energy(sigma->0) = -383.45580707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1134590E-01 (-0.2076517E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1580671 magnetization
Broyden mixing:
rms(total) = 0.48602E-01 rms(broyden)= 0.48108E-01
rms(prec ) = 0.60448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.3458 2.3458 1.0810 1.0810 0.7573 0.7573 0.5553 0.5553 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20288.65786755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70317238
PAW double counting = 18966.50216358 -18822.10769558
entropy T*S EENTRO = 0.05153630
eigenvalues EBANDS = -2186.22512582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42704063 eV
energy without entropy = -383.47857693 energy(sigma->0) = -383.44421940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5772103E-02 (-0.1558479E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1557502 magnetization
Broyden mixing:
rms(total) = 0.36984E-01 rms(broyden)= 0.36898E-01
rms(prec ) = 0.46497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.7264 2.7264 1.1296 1.1296 0.9824 0.7915 0.7915 0.5380 0.5380 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20301.23943244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89893511
PAW double counting = 18955.11382417 -18810.69537014
entropy T*S EENTRO = 0.05087439
eigenvalues EBANDS = -2173.85687568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42126853 eV
energy without entropy = -383.47214292 energy(sigma->0) = -383.43822666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2073834E-02 (-0.3092693E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1521014 magnetization
Broyden mixing:
rms(total) = 0.39544E-01 rms(broyden)= 0.39334E-01
rms(prec ) = 0.46162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
3.1319 2.5103 1.1813 1.1813 1.0728 0.8393 0.7710 0.7710 0.4636 0.4636
0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20316.37778034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10448662
PAW double counting = 18934.59957011 -18790.15876761
entropy T*S EENTRO = 0.04842310
eigenvalues EBANDS = -2158.94605028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42334236 eV
energy without entropy = -383.47176546 energy(sigma->0) = -383.43948340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5146336E-02 (-0.7922392E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1520044 magnetization
Broyden mixing:
rms(total) = 0.22931E-01 rms(broyden)= 0.22885E-01
rms(prec ) = 0.27191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
3.3741 2.4972 1.2600 1.2600 0.9094 0.9094 0.7250 0.7250 0.6026 0.5028
0.5028 0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20322.41204174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16366943
PAW double counting = 18927.54707897 -18783.10373922
entropy T*S EENTRO = 0.04877879
eigenvalues EBANDS = -2152.97901098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42848870 eV
energy without entropy = -383.47726749 energy(sigma->0) = -383.44474830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6165800E-02 (-0.2044334E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1526534 magnetization
Broyden mixing:
rms(total) = 0.14748E-01 rms(broyden)= 0.14640E-01
rms(prec ) = 0.18410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
4.3758 2.4755 2.0172 1.0553 1.0553 0.9556 0.9556 0.8616 0.6864 0.6864
0.4889 0.4889 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20327.16024153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19115966
PAW double counting = 18917.13566035 -18772.68662683
entropy T*S EENTRO = 0.04917415
eigenvalues EBANDS = -2148.27055636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43465450 eV
energy without entropy = -383.48382865 energy(sigma->0) = -383.45104588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1216690E-01 (-0.2926290E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1526381 magnetization
Broyden mixing:
rms(total) = 0.78461E-02 rms(broyden)= 0.78325E-02
rms(prec ) = 0.95537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
5.0438 2.4956 2.2708 1.1392 1.1392 1.0579 1.0579 0.7047 0.7047 0.6854
0.6854 0.4918 0.4918 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20335.91044363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23828775
PAW double counting = 18904.63603457 -18760.18142345
entropy T*S EENTRO = 0.04879391
eigenvalues EBANDS = -2139.58484661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44682140 eV
energy without entropy = -383.49561531 energy(sigma->0) = -383.46308604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6507785E-02 (-0.9967215E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1527521 magnetization
Broyden mixing:
rms(total) = 0.91822E-02 rms(broyden)= 0.91702E-02
rms(prec ) = 0.10421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
5.4015 2.4476 2.4476 1.2362 1.2362 1.1408 0.8889 0.8889 0.7049 0.7049
0.7300 0.7300 0.4917 0.4917 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20338.44310158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24717143
PAW double counting = 18904.70749067 -18760.25270073
entropy T*S EENTRO = 0.04900906
eigenvalues EBANDS = -2137.06797408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45332919 eV
energy without entropy = -383.50233825 energy(sigma->0) = -383.46966554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6129934E-02 (-0.4327596E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1518239 magnetization
Broyden mixing:
rms(total) = 0.47273E-02 rms(broyden)= 0.47044E-02
rms(prec ) = 0.56361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
6.2245 3.0475 2.4539 1.6056 1.2787 1.2787 0.9485 0.9485 0.7849 0.7849
0.6954 0.6954 0.7226 0.4913 0.4913 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20339.70158342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24672481
PAW double counting = 18910.95355926 -18766.49995735
entropy T*S EENTRO = 0.04886047
eigenvalues EBANDS = -2135.81383893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45945912 eV
energy without entropy = -383.50831959 energy(sigma->0) = -383.47574594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6695574E-02 (-0.3600141E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1518008 magnetization
Broyden mixing:
rms(total) = 0.39833E-02 rms(broyden)= 0.39825E-02
rms(prec ) = 0.45872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
6.7841 3.1896 2.4073 1.7135 1.2648 1.2648 0.9869 0.8615 0.8615 0.8434
0.7996 0.7996 0.7012 0.7012 0.4911 0.4911 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.04179800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23804677
PAW double counting = 18916.43464399 -18771.98081384
entropy T*S EENTRO = 0.04886926
eigenvalues EBANDS = -2134.47187892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46615470 eV
energy without entropy = -383.51502396 energy(sigma->0) = -383.48244445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2251786E-02 (-0.1121472E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1517736 magnetization
Broyden mixing:
rms(total) = 0.22843E-02 rms(broyden)= 0.22599E-02
rms(prec ) = 0.27027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
7.3253 3.6392 2.3303 2.3303 1.3938 1.1649 1.1649 1.0160 1.0160 0.7979
0.7979 0.6968 0.6968 0.7431 0.7431 0.4910 0.4910 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.43070465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23524141
PAW double counting = 18916.05572521 -18771.60129656
entropy T*S EENTRO = 0.04868206
eigenvalues EBANDS = -2134.08283000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46840648 eV
energy without entropy = -383.51708855 energy(sigma->0) = -383.48463384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2880210E-02 (-0.1653323E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1518425 magnetization
Broyden mixing:
rms(total) = 0.16093E-02 rms(broyden)= 0.16087E-02
rms(prec ) = 0.18259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
7.6066 3.9766 2.4439 2.4439 1.2881 1.2881 1.1730 1.0333 0.9591 0.9591
0.7930 0.7930 0.6970 0.6970 0.7122 0.7122 0.4911 0.4911 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.68712948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22886057
PAW double counting = 18916.42154986 -18771.96682715
entropy T*S EENTRO = 0.04872509
eigenvalues EBANDS = -2133.82324164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47128669 eV
energy without entropy = -383.52001179 energy(sigma->0) = -383.48752839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7597036E-03 (-0.2382704E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1518211 magnetization
Broyden mixing:
rms(total) = 0.14792E-02 rms(broyden)= 0.14790E-02
rms(prec ) = 0.16481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
7.8595 4.2604 2.5280 2.5280 1.3924 1.3924 1.2194 1.2194 1.0007 1.0007
0.9749 0.7944 0.7944 0.6975 0.6975 0.7401 0.7401 0.4911 0.4911 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.77824108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22827730
PAW double counting = 18916.60956862 -18772.15483620
entropy T*S EENTRO = 0.04872050
eigenvalues EBANDS = -2133.73231159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47204640 eV
energy without entropy = -383.52076689 energy(sigma->0) = -383.48828656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6536019E-03 (-0.3047391E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1518357 magnetization
Broyden mixing:
rms(total) = 0.58917E-03 rms(broyden)= 0.58145E-03
rms(prec ) = 0.69210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
8.0624 4.8322 2.6226 2.6226 1.9861 1.1163 1.1163 1.1153 1.1153 1.0056
1.0056 0.8009 0.8009 0.6960 0.6960 0.3246 0.4911 0.4911 0.9333 0.7709
0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.81801444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22710846
PAW double counting = 18916.32864664 -18771.87398602
entropy T*S EENTRO = 0.04874805
eigenvalues EBANDS = -2133.69197874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47270000 eV
energy without entropy = -383.52144805 energy(sigma->0) = -383.48894935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3366885E-03 (-0.8350487E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1517932 magnetization
Broyden mixing:
rms(total) = 0.30870E-03 rms(broyden)= 0.30850E-03
rms(prec ) = 0.38101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
8.3845 5.0605 2.8849 2.6090 1.9749 1.3295 1.1049 1.1049 1.1683 1.1683
0.9450 0.9450 0.8031 0.8031 0.6966 0.6966 0.3246 0.4911 0.4911 0.9144
0.7498 0.7498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.86646406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22742030
PAW double counting = 18916.10361045 -18771.64910464
entropy T*S EENTRO = 0.04874544
eigenvalues EBANDS = -2133.64402022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47303669 eV
energy without entropy = -383.52178213 energy(sigma->0) = -383.48928517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1415127E-03 (-0.5127410E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1517919 magnetization
Broyden mixing:
rms(total) = 0.17878E-03 rms(broyden)= 0.17841E-03
rms(prec ) = 0.23775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
8.4459 5.5901 3.0843 2.5297 1.9727 1.6420 1.3122 1.1353 1.1353 1.1199
1.1199 0.9848 0.9848 0.8053 0.8053 0.6964 0.6964 0.3246 0.4911 0.4911
0.8785 0.7531 0.7531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.89029526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22742415
PAW double counting = 18915.85984902 -18771.40527611
entropy T*S EENTRO = 0.04875082
eigenvalues EBANDS = -2133.62040687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47317820 eV
energy without entropy = -383.52192902 energy(sigma->0) = -383.48942847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1108607E-03 (-0.3353968E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1518024 magnetization
Broyden mixing:
rms(total) = 0.22571E-03 rms(broyden)= 0.22540E-03
rms(prec ) = 0.25677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
8.5384 5.7731 3.2081 2.5384 2.5384 1.7260 1.1087 1.1087 1.2214 1.2214
1.0150 1.0150 0.8040 0.8040 0.6966 0.6966 0.3246 0.4911 0.4911 0.9570
0.9570 0.9434 0.7451 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.90059978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22733289
PAW double counting = 18915.87625256 -18771.42170643
entropy T*S EENTRO = 0.04875252
eigenvalues EBANDS = -2133.61009687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47328906 eV
energy without entropy = -383.52204158 energy(sigma->0) = -383.48953990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5250866E-04 (-0.1884492E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1518082 magnetization
Broyden mixing:
rms(total) = 0.25747E-03 rms(broyden)= 0.25730E-03
rms(prec ) = 0.28422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
8.6172 6.0800 3.7241 2.6652 2.3762 2.0137 1.2471 1.2471 1.2613 1.2613
1.1343 1.1343 0.9814 0.9814 0.8040 0.8040 0.6965 0.6965 0.3246 0.4911
0.4911 0.8851 0.8851 0.7513 0.7513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.90972689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22730074
PAW double counting = 18915.94065676 -18771.48613672
entropy T*S EENTRO = 0.04875503
eigenvalues EBANDS = -2133.60096654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47334157 eV
energy without entropy = -383.52209660 energy(sigma->0) = -383.48959324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3226478E-04 (-0.1574706E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1518062 magnetization
Broyden mixing:
rms(total) = 0.10036E-03 rms(broyden)= 0.99971E-04
rms(prec ) = 0.11241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
8.6906 6.3516 3.9298 2.7962 2.3944 2.2177 1.3266 1.3266 1.1580 1.1580
1.0940 1.0940 1.1713 0.8038 0.8038 0.6965 0.6965 0.3246 0.4911 0.4911
0.9595 0.9595 0.9570 0.8774 0.7499 0.7499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.91369355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22721074
PAW double counting = 18915.95861982 -18771.50409967
entropy T*S EENTRO = 0.04875093
eigenvalues EBANDS = -2133.59693815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47337383 eV
energy without entropy = -383.52212476 energy(sigma->0) = -383.48962414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1227060E-04 (-0.7157125E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1517986 magnetization
Broyden mixing:
rms(total) = 0.96875E-04 rms(broyden)= 0.96788E-04
rms(prec ) = 0.10429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
8.8095 6.5720 4.1744 2.6290 2.6290 2.1652 1.5495 1.2051 1.2051 1.2229
1.2229 1.0621 1.0621 0.3246 0.4911 0.4911 0.6965 0.6965 0.8042 0.8042
1.0688 0.9324 0.9324 0.7517 0.7517 0.8980 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.91898315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22726720
PAW double counting = 18915.99303948 -18771.53854109
entropy T*S EENTRO = 0.04874976
eigenvalues EBANDS = -2133.59169435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47338610 eV
energy without entropy = -383.52213586 energy(sigma->0) = -383.48963602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4531761E-05 (-0.2652652E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1517986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.06507045
-Hartree energ DENC = -20341.92153431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22729441
PAW double counting = 18915.95801325 -18771.50350909
entropy T*S EENTRO = 0.04874815
eigenvalues EBANDS = -2133.58917909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47339064 eV
energy without entropy = -383.52213879 energy(sigma->0) = -383.48964002
--------------------------------------------------------------------------------------------------------
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 -57.5630 2 -57.3963 3 -57.9546 4 -57.6506 5 -57.5755
6 -58.0311 7 -93.0430 8 -93.5027 9 -93.0748 10 -92.7968
11 -92.7787 12 -93.1750 13 -93.5823 14 -93.1187 15 -92.8408
16 -92.8661 17 -79.3537 18 -79.7230 19 -80.4099 20 -80.2329
21 -79.5238 22 -79.7730 23 -80.5003 24 -80.2976 25 -71.9953
26 -72.2236 27 -72.2671 28 -71.9456 29 -72.1881 30 -72.3369
31 -41.6871 32 -41.5915 33 -43.4133 34 -41.1963 35 -41.1441
36 -41.2593 37 -41.7597 38 -41.7867 39 -41.7194 40 -44.7341
41 -44.6740 42 -39.7862 43 -39.7614 44 -39.7058 45 -39.7733
46 -39.7121 47 -39.7979 48 -42.9152 49 -42.9239 50 -42.9178
51 -42.9903 52 -41.7643 53 -41.6901 54 -43.5791 55 -41.3967
56 -41.3235 57 -41.4470 58 -41.8226 59 -41.8516 60 -41.7952
61 -44.8259 62 -44.7418 63 -39.9441 64 -39.8043 65 -39.8688
66 -39.8772 67 -39.7854 68 -39.9104 69 -43.1091 70 -43.1468
71 -42.9955 72 -42.9922
E-fermi : -5.2005 XC(G=0): -1.0371 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0664 2.00000
2 -24.9864 2.00000
3 -24.5147 2.00000
4 -24.4362 2.00000
5 -24.1504 2.00000
6 -24.0598 2.00000
7 -23.6352 2.00000
8 -23.5253 2.00000
9 -20.5290 2.00000
10 -20.5274 2.00000
11 -20.3697 2.00000
12 -20.3267 2.00000
13 -19.5776 2.00000
14 -19.5620 2.00000
15 -17.2967 2.00000
16 -17.2112 2.00000
17 -16.8087 2.00000
18 -16.6830 2.00000
19 -16.4042 2.00000
20 -16.2548 2.00000
21 -13.7052 2.00000
22 -13.5830 2.00000
23 -13.3637 2.00000
24 -13.2396 2.00000
25 -12.8180 2.00000
26 -12.7843 2.00000
27 -12.5667 2.00000
28 -12.4921 2.00000
29 -12.2935 2.00000
30 -12.1487 2.00000
31 -11.7200 2.00000
32 -11.6338 2.00000
33 -11.5304 2.00000
34 -11.3911 2.00000
35 -11.3478 2.00000
36 -11.2967 2.00000
37 -10.5516 2.00000
38 -10.5254 2.00000
39 -10.2409 2.00000
40 -10.1654 2.00000
41 -10.0108 2.00000
42 -9.9116 2.00000
43 -9.8556 2.00000
44 -9.7743 2.00000
45 -9.6662 2.00000
46 -9.6331 2.00000
47 -9.5392 2.00000
48 -9.5027 2.00000
49 -9.4624 2.00000
50 -9.3714 2.00000
51 -9.2794 2.00000
52 -9.1628 2.00000
53 -9.1388 2.00000
54 -9.0853 2.00000
55 -9.0692 2.00000
56 -8.9409 2.00000
57 -8.7966 2.00000
58 -8.7125 2.00000
59 -8.6365 2.00000
60 -8.6154 2.00000
61 -8.4844 2.00000
62 -8.4539 2.00000
63 -8.2435 2.00000
64 -8.1950 2.00000
65 -8.1099 2.00000
66 -8.0673 2.00000
67 -7.9312 2.00000
68 -7.9161 2.00000
69 -7.8587 2.00000
70 -7.7799 2.00000
71 -7.5782 2.00000
72 -7.4696 2.00000
73 -7.4471 2.00000
74 -7.3402 2.00000
75 -7.2304 2.00000
76 -7.1185 2.00000
77 -7.0760 2.00000
78 -7.0137 2.00000
79 -6.8741 2.00000
80 -6.8561 2.00000
81 -6.7808 2.00000
82 -6.7268 2.00000
83 -6.6995 2.00000
84 -6.5598 2.00000
85 -6.1028 2.00000
86 -6.0455 2.00000
87 -5.9486 2.00000
88 -5.8984 2.00001
89 -5.4074 2.05671
90 -5.3783 2.01897
91 -5.3728 2.00826
92 -5.3394 1.91605
93 -0.8348 -0.00000
94 -0.7560 -0.00000
95 -0.3775 -0.00000
96 -0.3444 -0.00000
97 -0.2053 -0.00000
98 -0.1109 -0.00000
99 -0.0535 -0.00000
100 -0.0325 -0.00000
101 0.1495 0.00000
102 0.2404 0.00000
103 0.2845 0.00000
104 0.3345 0.00000
105 0.3743 0.00000
106 0.4030 0.00000
107 0.5080 0.00000
108 0.5201 0.00000
109 0.5440 0.00000
110 0.6055 0.00000
111 0.6303 0.00000
112 0.6547 0.00000
113 0.6711 0.00000
114 0.7028 0.00000
115 0.7504 0.00000
116 0.7630 0.00000
117 0.8009 0.00000
118 0.8146 0.00000
119 0.8309 0.00000
120 0.8422 0.00000
121 0.9031 0.00000
122 0.9181 0.00000
123 0.9259 0.00000
124 1.0403 0.00000
125 1.0476 0.00000
126 1.0813 0.00000
127 1.0907 0.00000
128 1.1134 0.00000
129 1.1488 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
10.178 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 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.100 0.204 -0.037 0.015 0.032 -0.006
-3.071 1.329 -0.076 -0.161 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.005 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 5032.53987 3710.95452 5241.55798 606.88215 -447.36815 1358.30544
Hartree 7027.30148 5837.30130 7477.32328 509.99046 -375.90128 1319.79053
E(xc) -723.89217 -724.11814 -723.93764 0.28120 -0.28161 -0.08300
Local -14051.76843-11536.25215-14686.19150 -1109.52609 801.73838 -2681.00345
n-local -65.81382 -63.26295 -64.74323 -0.20030 -0.51008 -2.18249
augment 11.00220 10.22210 10.06663 -0.33492 1.47555 0.02560
Kinetic 2746.85878 2742.20954 2721.71250 -7.18592 20.66673 4.80396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0093284 -10.1830275 -11.4492317 -0.0934098 -0.1804684 -0.3434109
in kB -1.9598774 -1.8127795 -2.0381888 -0.0166288 -0.0321269 -0.0611339
external PRESSURE = -1.9369486 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.540E+02 0.182E+03 0.262E+02 -.537E+02 -.179E+03 -.259E+02 -.282E+00 -.310E+01 -.314E+00 0.536E-05 -.507E-04 0.111E-04
0.151E+03 0.112E+03 0.244E+02 -.149E+03 -.109E+03 -.241E+02 -.167E+01 -.255E+01 -.270E+00 -.475E-04 0.368E-04 0.803E-05
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0.829E+02 -.544E+02 -.908E+02 -.800E+02 0.539E+02 0.896E+02 -.295E+01 0.580E+00 0.110E+01 0.520E-04 0.187E-04 0.127E-03
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0.565E+02 0.947E+02 0.850E+02 -.583E+02 -.953E+02 -.869E+02 0.180E+01 0.815E+00 0.215E+01 -.104E-03 0.492E-04 0.366E-04
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0.226E+01 0.677E+02 0.276E+02 0.984E+00 -.717E+02 -.293E+02 -.325E+01 0.394E+01 0.174E+01 -.390E-05 0.247E-05 -.429E-05
0.637E+02 -.610E+02 0.924E+02 -.683E+02 0.651E+02 -.980E+02 0.458E+01 -.408E+01 0.558E+01 -.164E-04 -.319E-05 -.295E-04
0.112E+03 0.722E+00 -.445E+02 -.120E+03 -.263E+01 0.478E+02 0.737E+01 0.191E+01 -.331E+01 0.116E-04 -.532E-05 0.187E-04
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0.716E+01 -.625E+02 -.271E+02 -.724E+01 0.650E+02 0.290E+02 0.715E-01 -.245E+01 -.190E+01 -.894E-05 0.304E-05 0.234E-04
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0.250E+02 0.597E+02 -.132E+01 -.269E+02 -.618E+02 0.602E-01 0.194E+01 0.205E+01 0.126E+01 -.314E-05 -.891E-05 0.124E-04
-.179E+02 0.435E+02 -.310E+02 0.203E+02 -.450E+02 0.323E+02 -.246E+01 0.146E+01 -.123E+01 -.122E-04 -.359E-05 0.160E-04
0.853E+02 -.188E+02 -.253E+02 -.921E+02 0.210E+02 0.241E+02 0.673E+01 -.222E+01 0.120E+01 0.842E-04 -.282E-04 0.333E-04
-.185E+02 -.441E+02 -.779E+02 0.218E+02 0.483E+02 0.825E+02 -.330E+01 -.428E+01 -.469E+01 -.463E-04 -.543E-04 -.486E-04
-.442E+02 -.384E+02 0.672E+02 0.490E+02 0.405E+02 -.720E+02 -.485E+01 -.216E+01 0.484E+01 0.342E-04 0.238E-04 -.467E-04
-.288E+01 -.549E+02 -.594E+02 0.393E+01 0.582E+02 0.658E+02 -.106E+01 -.329E+01 -.633E+01 0.663E-07 0.272E-04 0.497E-04
-.202E+02 -.102E+02 -.856E+02 0.197E+02 0.103E+02 0.908E+02 0.533E+00 -.916E-01 -.522E+01 -.171E-05 -.133E-05 0.286E-04
-.933E+02 0.158E+02 -.734E+01 0.983E+02 -.176E+02 0.646E+01 -.493E+01 0.177E+01 0.871E+00 0.444E-05 -.128E-04 -.542E-06
-.368E+02 -.617E+02 0.751E+02 0.399E+02 0.686E+02 -.781E+02 -.312E+01 -.683E+01 0.299E+01 0.408E-04 0.454E-04 -.478E-04
0.157E+02 -.426E+01 -.808E+02 -.158E+02 0.332E+01 0.861E+02 0.948E-01 0.925E+00 -.532E+01 0.467E-05 -.553E-05 0.595E-04
0.442E+02 0.258E+02 0.612E+01 -.474E+02 -.295E+02 -.843E+01 0.319E+01 0.370E+01 0.233E+01 -.372E-05 -.146E-04 0.207E-04
0.419E+02 -.637E+02 -.923E+01 -.440E+02 0.684E+02 0.839E+01 0.217E+01 -.475E+01 0.860E+00 -.741E-05 0.241E-04 0.253E-04
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.866E+02 -.162E+02 0.163E+00 -.492E+01 0.215E+01 0.258E-05 -.373E-04 0.251E-04
0.442E+01 -.352E+02 -.734E+02 -.418E+01 0.358E+02 0.787E+02 -.230E+00 -.570E+00 -.532E+01 0.388E-06 -.122E-04 0.278E-04
0.624E+02 -.143E+02 -.556E+00 -.671E+02 0.120E+02 -.530E+00 0.474E+01 0.231E+01 0.109E+01 0.112E-04 -.313E-05 0.225E-04
-.358E+02 -.883E+02 0.870E+02 0.379E+02 0.945E+02 -.920E+02 -.210E+01 -.625E+01 0.507E+01 0.166E-04 0.142E-05 -.436E-04
-.371E+02 -.894E+02 -.718E+02 0.375E+02 0.954E+02 0.776E+02 -.364E+00 -.598E+01 -.576E+01 -.679E-05 -.639E-04 -.214E-04
-.458E+02 0.149E+02 0.512E+02 0.466E+02 -.150E+02 -.543E+02 -.722E+00 0.154E+00 0.301E+01 0.390E-04 0.130E-04 -.328E-05
-.706E+02 0.255E+02 -.192E+02 0.730E+02 -.263E+02 0.208E+02 -.242E+01 0.827E+00 -.172E+01 0.883E-05 -.630E-06 0.274E-04
0.380E+02 0.427E+02 -.623E+00 -.406E+02 -.440E+02 0.163E+01 0.263E+01 0.131E+01 -.100E+01 -.297E-04 -.940E-05 0.245E-04
0.753E+01 0.499E+00 0.517E+02 -.808E+01 0.137E+01 -.542E+02 0.544E+00 -.182E+01 0.250E+01 -.298E-05 0.181E-04 -.163E-04
0.384E+02 -.289E+01 -.273E+02 -.407E+02 0.488E+01 0.276E+02 0.232E+01 -.201E+01 -.259E+00 0.264E-04 -.930E-05 0.429E-04
0.186E+02 0.566E+02 -.251E+02 -.197E+02 -.596E+02 0.255E+02 0.108E+01 0.290E+01 -.441E+00 0.241E-04 0.185E-04 0.188E-04
-.254E+02 -.595E+02 -.554E+02 0.267E+02 0.675E+02 0.574E+02 -.112E+01 -.732E+01 -.179E+01 -.158E-04 -.139E-03 -.292E-04
-.754E+02 0.588E+02 -.457E+02 0.821E+02 -.638E+02 0.476E+02 -.595E+01 0.455E+01 -.166E+01 -.110E-03 0.937E-04 -.400E-04
-.699E+02 0.116E+02 0.640E+02 0.748E+02 -.102E+02 -.686E+02 -.511E+01 -.148E+01 0.465E+01 0.902E-04 0.431E-04 -.418E-04
-.345E+02 0.827E+02 -.323E+02 0.363E+02 -.878E+02 0.363E+02 -.192E+01 0.529E+01 -.416E+01 0.375E-04 -.431E-04 0.794E-04
-----------------------------------------------------------------------------------------------
0.397E+02 -.599E+02 -.351E+02 0.227E-12 0.284E-12 -.519E-12 -.398E+02 0.598E+02 0.352E+02 0.775E-03 -.708E-03 0.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15616 10.57895 4.64361 0.043022 -0.015585 -0.005409
7.70868 7.96870 3.92390 0.045944 -0.020694 -0.001125
3.80241 9.14950 3.16941 0.014634 -0.002741 0.009606
19.65839 12.74709 7.53866 -0.016605 0.095492 0.040808
16.76477 11.58605 7.58521 -0.060001 0.064384 -0.066067
18.15173 15.49103 7.54161 -0.019675 -0.019704 -0.007431
7.77482 9.83247 4.02479 -0.158219 -0.059386 -0.146653
4.75060 10.74253 3.43409 0.022630 -0.000470 0.021015
10.52168 10.82212 5.16693 -0.162343 -0.033438 -0.002762
13.18875 9.52183 5.16479 0.014014 -0.028325 -0.016643
10.95500 8.47976 7.03021 -0.012628 -0.054449 0.057571
18.47022 11.47075 6.83356 0.068338 -0.138323 0.090854
19.57784 14.48140 6.86619 0.006024 -0.005459 0.019176
19.38403 8.41504 6.77021 0.052335 0.097813 0.162801
17.43451 6.38660 5.70326 -0.037299 0.200113 0.258013
17.27278 7.28934 8.62004 0.484156 0.296867 0.655893
8.14608 10.47351 2.54596 0.032414 0.009837 0.004217
8.97420 10.23860 5.07829 0.237621 0.098106 0.123745
5.47691 11.25430 2.01438 -0.005163 0.031000 -0.013920
3.69448 11.96375 3.85322 -0.020638 0.001622 -0.002211
18.37319 11.63811 5.19216 -0.029626 -0.049559 -0.028596
19.07474 9.97542 7.19064 -0.045184 0.057753 -0.044940
19.44973 14.26076 5.21003 -0.014035 -0.004777 -0.001937
21.00346 15.31744 7.09115 -0.002373 -0.016416 -0.007543
11.56314 9.56728 5.79206 0.007829 -0.019945 -0.003920
10.06965 9.22437 8.31216 0.037399 0.031986 -0.003304
13.84943 11.11277 5.25035 0.075427 0.074498 -0.063343
18.02741 7.37280 7.04403 -0.105551 -0.181827 -0.285163
18.35938 7.68763 9.93816 -1.388427 -0.429261 -0.925002
18.46059 5.12967 5.13579 0.395111 -0.323421 -0.024881
5.80787 10.00992 5.52220 -0.003689 0.001560 0.025397
6.39474 11.59641 5.00175 -0.015443 0.004129 -0.000257
7.39049 10.89601 2.08737 -0.015923 -0.019205 0.011799
7.55115 7.50124 4.90700 -0.009701 0.011425 0.017989
8.66043 7.58504 3.52292 -0.024441 0.009777 0.002912
6.90684 7.63326 3.24954 -0.015172 -0.008310 -0.013999
3.01130 9.27905 2.41567 -0.017891 -0.005458 -0.010834
3.33158 8.79644 4.10040 -0.002122 -0.000580 -0.003157
4.47317 8.35160 2.81578 -0.007391 0.004397 0.003598
4.92030 11.72561 1.37417 0.004138 -0.005193 0.003453
2.84109 11.71179 4.23774 0.008950 0.003375 -0.006060
11.01362 11.22680 3.82410 0.019438 0.012917 -0.048749
10.48183 11.99718 6.08339 -0.011883 0.007349 0.016652
13.90839 8.47188 5.95010 0.007468 -0.014021 0.011601
13.24898 9.16887 3.71468 -0.016626 -0.001805 -0.005518
10.01532 7.49557 6.42203 -0.005550 -0.009887 -0.007812
12.14085 7.79078 7.61745 -0.028807 0.033544 -0.011011
9.12207 9.55117 8.13637 -0.015906 -0.009734 -0.006742
10.54015 9.84606 8.96767 -0.003971 -0.023305 -0.018317
14.54651 11.41236 4.57052 -0.031500 -0.036273 0.004562
14.00823 11.56799 6.14509 -0.006353 0.010190 0.053232
19.53795 12.77583 8.63596 0.015664 0.006766 -0.015561
20.68246 12.38349 7.34717 0.025788 -0.030214 -0.009048
18.75835 12.47209 4.85410 0.015344 0.059266 -0.016589
16.75672 11.40220 8.66851 0.038618 -0.013019 0.031541
16.11540 10.83576 7.10867 -0.020962 -0.005272 0.018932
16.32099 12.57952 7.40366 0.018918 -0.049324 0.012021
18.12989 16.49808 7.09738 -0.001664 0.006365 0.002439
18.21383 15.60426 8.63589 0.010593 -0.001398 -0.018132
17.18782 15.00885 7.31631 0.017206 0.007932 0.003275
19.69637 15.00487 4.63866 0.003993 0.010656 -0.006936
21.01702 16.00894 7.76969 0.002323 0.012652 0.010528
19.72444 8.31505 5.32245 0.021140 -0.012696 -0.075292
20.55958 8.01018 7.59730 -0.013954 -0.003364 -0.039752
16.17914 5.76167 6.20778 -0.018393 -0.005338 0.001461
17.19033 7.25069 4.52034 -0.009812 0.050879 -0.057692
16.15501 8.27229 8.74123 -0.004386 -0.022139 -0.022550
16.77611 5.90262 8.81538 -0.026084 -0.086810 -0.003835
18.51822 8.64814 10.16444 0.206657 0.685380 0.209955
19.14045 7.10342 10.14445 0.740354 -0.425004 0.213827
19.20928 5.34952 4.47485 -0.167633 -0.028259 0.118905
18.75130 4.36401 5.75216 -0.120466 0.222363 -0.169084
-----------------------------------------------------------------------------------
total drift: -0.042097 -0.030457 0.034867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4733906355 eV
energy without entropy= -383.5221387852 energy(sigma->0) = -383.48964002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.336 1.964
8 0.672 0.958 0.318 1.949
9 0.677 0.961 0.265 1.903
10 0.679 0.985 0.240 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.958 0.317 1.948
14 0.674 0.967 0.275 1.916
15 0.679 0.982 0.236 1.897
16 0.679 0.972 0.230 1.881
17 1.243 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 1.243 2.951 0.010 4.205
22 1.234 2.975 0.005 4.214
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.964 2.232 0.014 3.210
27 0.964 2.236 0.014 3.214
28 0.974 2.197 0.006 3.177
29 0.961 2.250 0.014 3.225
30 0.964 2.229 0.014 3.207
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 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 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.165 0.004 0.000 0.170
70 0.167 0.004 0.000 0.171
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 701.114
User time (sec): 612.427
System time (sec): 88.688
Elapsed time (sec): 703.616
Maximum memory used (kb): 1304656.
Average memory used (kb): N/A
Minor page faults: 382654
Major page faults: 0
Voluntary context switches: 12651