iterations/neb0_image02_iter44_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 07:24:26
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 1.88
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.505- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
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 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 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 0.452- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.72 28 1.75
16 0.576 0.365 0.575- 67 1.49 68 1.50 29 1.73 28 1.76
17 0.271 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 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 0.613 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 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 1.73
28 0.601 0.368 0.469- 14 1.73 15 1.75 16 1.76
29 0.612 0.384 0.662- 70 1.01 69 1.01 16 1.73
30 0.616 0.256 0.342- 71 1.02 72 1.02 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 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.478 0.543- 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 0.323- 21 0.98
55 0.558 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 1.50
64 0.685 0.400 0.507- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.50
69 0.617 0.433 0.678- 29 1.01
70 0.638 0.355 0.676- 29 1.01
71 0.640 0.268 0.299- 30 1.02
72 0.625 0.218 0.384- 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)
0.205129950 0.528991020 0.309621170
0.256994180 0.398545760 0.261488790
0.126756440 0.457441410 0.211234080
0.655220880 0.637323750 0.502578720
0.558777680 0.579398590 0.505490430
0.605096610 0.774504690 0.502877580
0.258968290 0.491694980 0.268302280
0.158326100 0.537146010 0.228896060
0.350643230 0.541188310 0.344430950
0.439594650 0.476017730 0.344226920
0.365177090 0.423965830 0.468852430
0.615694180 0.573318260 0.455523320
0.652618090 0.723930890 0.457877120
0.646078650 0.420835370 0.451709640
0.581367670 0.319332980 0.380848540
0.575835130 0.364817170 0.574934360
0.271463960 0.523835570 0.169862020
0.299301060 0.511916380 0.338674080
0.182602200 0.562621330 0.134311350
0.123136280 0.598204690 0.256708480
0.612555620 0.581842020 0.345885230
0.635800040 0.498803920 0.479283390
0.648385740 0.712963310 0.347332770
0.700116580 0.765767150 0.472922560
0.385453380 0.478359500 0.386031430
0.335604380 0.461197400 0.554129840
0.461588400 0.555678950 0.350234590
0.600844660 0.368415900 0.469226980
0.611552960 0.384074930 0.661937120
0.615580150 0.256334580 0.342430070
0.193551990 0.500334220 0.368036970
0.213166490 0.579818780 0.333486160
0.246336850 0.544928840 0.139089780
0.251768700 0.375070690 0.326944090
0.288669820 0.379283670 0.234838150
0.230235230 0.381705950 0.216608410
0.100345520 0.463948020 0.160967250
0.111094590 0.439827280 0.273374790
0.149153550 0.417584540 0.187639160
0.164074950 0.586258460 0.091578650
0.094680960 0.585658000 0.282408030
0.367044520 0.561246390 0.254909470
0.349417690 0.599796980 0.405348120
0.463578910 0.423718110 0.396771890
0.441692070 0.458574940 0.247778040
0.333790300 0.374852920 0.428167190
0.404626500 0.389471880 0.507718900
0.304078570 0.477720240 0.542561350
0.351359000 0.492251250 0.597767240
0.484776530 0.570752070 0.304894540
0.467042690 0.578419090 0.409764310
0.651188620 0.638687990 0.575644920
0.689390130 0.619079450 0.489940820
0.625403800 0.623707380 0.323479980
0.558454940 0.570024930 0.577756840
0.537192360 0.541944470 0.473562800
0.544054290 0.629016960 0.493551850
0.604350990 0.824840520 0.473142140
0.607109130 0.780137140 0.575847550
0.573003760 0.750412590 0.487735280
0.656548090 0.750294670 0.309271550
0.700596580 0.800345460 0.517980640
0.657443960 0.415703810 0.354541900
0.685303090 0.400478980 0.506515370
0.539344650 0.288012470 0.413806180
0.572958620 0.362471590 0.301316250
0.538506020 0.413833150 0.582887440
0.559087500 0.295068620 0.587832920
0.617395770 0.432634910 0.677691970
0.638183540 0.354980990 0.676408150
0.640292200 0.267544130 0.298644010
0.625120160 0.218391960 0.383734780
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)
0.20512995 0.52899102 0.30962117
0.25699418 0.39854576 0.26148879
0.12675644 0.45744141 0.21123408
0.65522088 0.63732375 0.50257872
0.55877768 0.57939859 0.50549043
0.60509661 0.77450469 0.50287758
0.25896829 0.49169498 0.26830228
0.15832610 0.53714601 0.22889606
0.35064323 0.54118831 0.34443095
0.43959465 0.47601773 0.34422692
0.36517709 0.42396583 0.46885243
0.61569418 0.57331826 0.45552332
0.65261809 0.72393089 0.45787712
0.64607865 0.42083537 0.45170964
0.58136767 0.31933298 0.38084854
0.57583513 0.36481717 0.57493436
0.27146396 0.52383557 0.16986202
0.29930106 0.51191638 0.33867408
0.18260220 0.56262133 0.13431135
0.12313628 0.59820469 0.25670848
0.61255562 0.58184202 0.34588523
0.63580004 0.49880392 0.47928339
0.64838574 0.71296331 0.34733277
0.70011658 0.76576715 0.47292256
0.38545338 0.47835950 0.38603143
0.33560438 0.46119740 0.55412984
0.46158840 0.55567895 0.35023459
0.60084466 0.36841590 0.46922698
0.61155296 0.38407493 0.66193712
0.61558015 0.25633458 0.34243007
0.19355199 0.50033422 0.36803697
0.21316649 0.57981878 0.33348616
0.24633685 0.54492884 0.13908978
0.25176870 0.37507069 0.32694409
0.28866982 0.37928367 0.23483815
0.23023523 0.38170595 0.21660841
0.10034552 0.46394802 0.16096725
0.11109459 0.43982728 0.27337479
0.14915355 0.41758454 0.18763916
0.16407495 0.58625846 0.09157865
0.09468096 0.58565800 0.28240803
0.36704452 0.56124639 0.25490947
0.34941769 0.59979698 0.40534812
0.46357891 0.42371811 0.39677189
0.44169207 0.45857494 0.24777804
0.33379030 0.37485292 0.42816719
0.40462650 0.38947188 0.50771890
0.30407857 0.47772024 0.54256135
0.35135900 0.49225125 0.59776724
0.48477653 0.57075207 0.30489454
0.46704269 0.57841909 0.40976431
0.65118862 0.63868799 0.57564492
0.68939013 0.61907945 0.48994082
0.62540380 0.62370738 0.32347998
0.55845494 0.57002493 0.57775684
0.53719236 0.54194447 0.47356280
0.54405429 0.62901696 0.49355185
0.60435099 0.82484052 0.47314214
0.60710913 0.78013714 0.57584755
0.57300376 0.75041259 0.48773528
0.65654809 0.75029467 0.30927155
0.70059658 0.80034546 0.51798064
0.65744396 0.41570381 0.35454190
0.68530309 0.40047898 0.50651537
0.53934465 0.28801247 0.41380618
0.57295862 0.36247159 0.30131625
0.53850602 0.41383315 0.58288744
0.55908750 0.29506862 0.58783292
0.61739577 0.43263491 0.67769197
0.63818354 0.35498099 0.67640815
0.64029220 0.26754413 0.29864401
0.62512016 0.21839196 0.38373478
position of ions in cartesian coordinates (Angst):
6.15389850 10.57982040 4.64431755
7.70982540 7.97091520 3.92233185
3.80269320 9.14882820 3.16851120
19.65662640 12.74647500 7.53868080
16.76333040 11.58797180 7.58235645
18.15289830 15.49009380 7.54316370
7.76904870 9.83389960 4.02453420
4.74978300 10.74292020 3.43344090
10.51929690 10.82376620 5.16646425
13.18783950 9.52035460 5.16340380
10.95531270 8.47931660 7.03278645
18.47082540 11.46636520 6.83284980
19.57854270 14.47861780 6.86815680
19.38235950 8.41670740 6.77564460
17.44103010 6.38665960 5.71272810
17.27505390 7.29634340 8.62401540
8.14391880 10.47671140 2.54793030
8.97903180 10.23832760 5.08011120
5.47806600 11.25242660 2.01467025
3.69408840 11.96409380 3.85062720
18.37666860 11.63684040 5.18827845
19.07400120 9.97607840 7.18925085
19.45157220 14.25926620 5.20999155
21.00349740 15.31534300 7.09383840
11.56360140 9.56719000 5.79047145
10.06813140 9.22394800 8.31194760
13.84765200 11.11357900 5.25351885
18.02533980 7.36831800 7.03840470
18.34658880 7.68149860 9.92905680
18.46740450 5.12669160 5.13645105
5.80655970 10.00668440 5.52055455
6.39499470 11.59637560 5.00229240
7.39010550 10.89857680 2.08634670
7.55306100 7.50141380 4.90416135
8.66009460 7.58567340 3.52257225
6.90705690 7.63411900 3.24912615
3.01036560 9.27896040 2.41450875
3.33283770 8.79654560 4.10062185
4.47460650 8.35169080 2.81458740
4.92224850 11.72516920 1.37367975
2.84042880 11.71316000 4.23612045
11.01133560 11.22492780 3.82364205
10.48253070 11.99593960 6.08022180
13.90736730 8.47436220 5.95157835
13.25076210 9.17149880 3.71667060
10.01370900 7.49705840 6.42250785
12.13879500 7.78943760 7.61578350
9.12235710 9.55440480 8.13842025
10.54077000 9.84502500 8.96650860
14.54329590 11.41504140 4.57341810
14.01128070 11.56838180 6.14646465
19.53565860 12.77375980 8.63467380
20.68170390 12.38158900 7.34911230
18.76211400 12.47414760 4.85219970
16.75364820 11.40049860 8.66635260
16.11577080 10.83888940 7.10344200
16.32162870 12.58033920 7.40327775
18.13052970 16.49681040 7.09713210
18.21327390 15.60274280 8.63771325
17.19011280 15.00825180 7.31602920
19.69644270 15.00589340 4.63907325
21.01789740 16.00690920 7.76970960
19.72331880 8.31407620 5.31812850
20.55909270 8.00957960 7.59773055
16.18033950 5.76024940 6.20709270
17.18875860 7.24943180 4.51974375
16.15518060 8.27666300 8.74331160
16.77262500 5.90137240 8.81749380
18.52187310 8.65269820 10.16537955
19.14550620 7.09961980 10.14612225
19.20876600 5.35088260 4.47966015
18.75360480 4.36783920 5.75602170
--------------------------------------------------------------------------------------------------------
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 1427 (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) : 0.1448358E+04 (-0.4419550E+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 = 13988.15369293
-Hartree energ DENC = -19506.04231615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79458188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01147616
eigenvalues EBANDS = -1103.40968289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.35770410 eV
energy without entropy = 1448.34622795 energy(sigma->0) = 1448.35387872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223945E+04 (-0.1146940E+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 = 13988.15369293
-Hartree energ DENC = -19506.04231615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79458188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05565015
eigenvalues EBANDS = -2327.39920366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.41235732 eV
energy without entropy = 224.35670717 energy(sigma->0) = 224.39380727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874254E+03 (-0.5842846E+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 = 13988.15369293
-Hartree energ DENC = -19506.04231615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79458188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03447375
eigenvalues EBANDS = -2914.80339899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.01301441 eV
energy without entropy = -363.04748816 energy(sigma->0) = -363.02450566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7049885E+02 (-0.7026853E+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 = 13988.15369293
-Hartree energ DENC = -19506.04231615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79458188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03970216
eigenvalues EBANDS = -2985.30747550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51186251 eV
energy without entropy = -433.55156467 energy(sigma->0) = -433.52509656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582841E+01 (-0.1580239E+01)
number of electron 184.0000027 magnetization
augmentation part 8.2893043 magnetization
Broyden mixing:
rms(total) = 0.42635E+01 rms(broyden)= 0.42610E+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 = 13988.15369293
-Hartree energ DENC = -19506.04231615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79458188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03994929
eigenvalues EBANDS = -2986.89056399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09470386 eV
energy without entropy = -435.13465315 energy(sigma->0) = -435.10802029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4601468E+02 (-0.1481925E+02)
number of electron 184.0000028 magnetization
augmentation part 6.3942311 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -19935.01158433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11910501
PAW double counting = 10126.20011316 -9980.71303763
entropy T*S EENTRO = 0.05030339
eigenvalues EBANDS = -2532.12032208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08002397 eV
energy without entropy = -389.13032736 energy(sigma->0) = -389.09679177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3486509E+01 (-0.1289862E+01)
number of electron 184.0000029 magnetization
augmentation part 6.1026117 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20077.67520594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33946045
PAW double counting = 15025.05487259 -14880.29177502
entropy T*S EENTRO = 0.04639894
eigenvalues EBANDS = -2393.46266469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59351515 eV
energy without entropy = -385.63991408 energy(sigma->0) = -385.60898146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1439193E+01 (-0.2516315E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1972166 magnetization
Broyden mixing:
rms(total) = 0.43400E+00 rms(broyden)= 0.43392E+00
rms(prec ) = 0.45365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
2.2318 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20150.93582665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34284683
PAW double counting = 17250.26306800 -17105.71191574
entropy T*S EENTRO = 0.03994403
eigenvalues EBANDS = -2322.54783669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15432170 eV
energy without entropy = -384.19426572 energy(sigma->0) = -384.16763637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5595298E+00 (-0.1208582E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1753264 magnetization
Broyden mixing:
rms(total) = 0.12629E+00 rms(broyden)= 0.12613E+00
rms(prec ) = 0.14577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.2980 1.0070 1.0070 0.9696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20231.59905325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37217597
PAW double counting = 18874.26751071 -18730.01240915
entropy T*S EENTRO = 0.03450289
eigenvalues EBANDS = -2245.05291760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59479190 eV
energy without entropy = -383.62929479 energy(sigma->0) = -383.60629287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7375308E-01 (-0.3488370E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1588323 magnetization
Broyden mixing:
rms(total) = 0.10037E+00 rms(broyden)= 0.10019E+00
rms(prec ) = 0.11637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
2.2859 1.2003 0.9041 0.9041 0.6488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20252.04051500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00989183
PAW double counting = 19000.67730671 -18856.40749580
entropy T*S EENTRO = 0.04298006
eigenvalues EBANDS = -2225.19860514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52103882 eV
energy without entropy = -383.56401888 energy(sigma->0) = -383.53536550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2536650E-01 (-0.6615351E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1591256 magnetization
Broyden mixing:
rms(total) = 0.77533E-01 rms(broyden)= 0.77398E-01
rms(prec ) = 0.93849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.2740 1.0528 1.0528 1.2739 0.9393 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20261.01110696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17041581
PAW double counting = 19003.68180414 -18859.37682630
entropy T*S EENTRO = 0.05171309
eigenvalues EBANDS = -2216.40707062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49567231 eV
energy without entropy = -383.54738541 energy(sigma->0) = -383.51291001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1924552E-01 (-0.4332355E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1580353 magnetization
Broyden mixing:
rms(total) = 0.80181E-01 rms(broyden)= 0.79975E-01
rms(prec ) = 0.95740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.1583 2.1583 1.0909 1.0909 0.7908 0.7908 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20272.60953972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37777688
PAW double counting = 19004.23812288 -18859.89290155
entropy T*S EENTRO = 0.05149134
eigenvalues EBANDS = -2205.03677515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47642679 eV
energy without entropy = -383.52791813 energy(sigma->0) = -383.49359057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1762192E-01 (-0.1073004E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1564987 magnetization
Broyden mixing:
rms(total) = 0.78355E-01 rms(broyden)= 0.78117E-01
rms(prec ) = 0.88917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.1860 2.1860 1.0692 1.0692 0.8395 0.8395 0.3674 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20291.36080737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68752447
PAW double counting = 18984.60129260 -18840.19941009
entropy T*S EENTRO = 0.05082172
eigenvalues EBANDS = -2186.63362471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45880487 eV
energy without entropy = -383.50962659 energy(sigma->0) = -383.47574544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6504053E-02 (-0.1305771E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1550077 magnetization
Broyden mixing:
rms(total) = 0.53861E-01 rms(broyden)= 0.53713E-01
rms(prec ) = 0.64941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
2.2938 2.2938 1.0899 1.0899 0.8617 0.8617 0.3961 0.3596 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20294.76197015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74886814
PAW double counting = 18986.46077159 -18842.05663102
entropy T*S EENTRO = 0.05223205
eigenvalues EBANDS = -2183.29096994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45230081 eV
energy without entropy = -383.50453287 energy(sigma->0) = -383.46971150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4329298E-03 (-0.3515783E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1541776 magnetization
Broyden mixing:
rms(total) = 0.58140E-01 rms(broyden)= 0.57961E-01
rms(prec ) = 0.67065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.6668 2.6668 1.0065 1.0065 1.0859 1.0859 0.8022 0.4092 0.2967 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20302.45074753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86383365
PAW double counting = 18979.38808429 -18834.97012594
entropy T*S EENTRO = 0.04917479
eigenvalues EBANDS = -2175.72748567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45186788 eV
energy without entropy = -383.50104268 energy(sigma->0) = -383.46825948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1821833E-02 (-0.1196665E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1520316 magnetization
Broyden mixing:
rms(total) = 0.25373E-01 rms(broyden)= 0.25198E-01
rms(prec ) = 0.31811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
3.0649 2.5333 1.0617 1.0617 1.0859 1.0859 0.9305 0.7256 0.3617 0.3092
0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20316.47053897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04722378
PAW double counting = 18954.76250233 -18810.31721468
entropy T*S EENTRO = 0.04895074
eigenvalues EBANDS = -2161.91636777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45004605 eV
energy without entropy = -383.49899679 energy(sigma->0) = -383.46636296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5630954E-02 (-0.6125371E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1510274 magnetization
Broyden mixing:
rms(total) = 0.12144E-01 rms(broyden)= 0.12099E-01
rms(prec ) = 0.17964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
3.4170 2.5024 1.0142 1.0142 1.1922 1.1922 1.0151 0.8013 0.8013 0.3671
0.3080 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20323.17488226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12712784
PAW double counting = 18950.63437708 -18806.18601978
entropy T*S EENTRO = 0.04908958
eigenvalues EBANDS = -2155.30076798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45567701 eV
energy without entropy = -383.50476658 energy(sigma->0) = -383.47204020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9130172E-02 (-0.1641942E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1508093 magnetization
Broyden mixing:
rms(total) = 0.13862E-01 rms(broyden)= 0.13852E-01
rms(prec ) = 0.17712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
4.4832 2.4382 2.0988 1.0475 1.0475 1.1241 1.1241 0.9430 0.9430 0.7023
0.3668 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20329.97382897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17318804
PAW double counting = 18936.73164950 -18792.27805330
entropy T*S EENTRO = 0.04891846
eigenvalues EBANDS = -2148.56207943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46480718 eV
energy without entropy = -383.51372564 energy(sigma->0) = -383.48111333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1344985E-01 (-0.3543736E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1505645 magnetization
Broyden mixing:
rms(total) = 0.84264E-02 rms(broyden)= 0.84020E-02
rms(prec ) = 0.99756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
5.2137 2.5422 2.3144 1.0117 1.0117 1.1100 1.1100 1.0385 0.9011 0.9011
0.7346 0.3660 0.3088 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20339.42715591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23069799
PAW double counting = 18925.25287761 -18780.79646562
entropy T*S EENTRO = 0.04935058
eigenvalues EBANDS = -2139.18296020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47825703 eV
energy without entropy = -383.52760761 energy(sigma->0) = -383.49470722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6614507E-02 (-0.1474680E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1505385 magnetization
Broyden mixing:
rms(total) = 0.57558E-02 rms(broyden)= 0.57270E-02
rms(prec ) = 0.67017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
5.5199 2.4867 2.4867 1.0657 1.0657 1.0964 1.1013 1.1013 0.9635 0.9635
0.6153 0.6153 0.3659 0.3088 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20341.93322389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23571678
PAW double counting = 18923.25439674 -18778.79795154
entropy T*S EENTRO = 0.04938232
eigenvalues EBANDS = -2136.68859047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48487154 eV
energy without entropy = -383.53425386 energy(sigma->0) = -383.50133231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4189604E-02 (-0.3068370E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1502558 magnetization
Broyden mixing:
rms(total) = 0.74020E-02 rms(broyden)= 0.73919E-02
rms(prec ) = 0.83612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
5.8131 2.7226 2.5155 1.3269 1.1934 1.1934 1.1060 1.1060 0.8515 0.8515
0.7929 0.7929 0.7010 0.3658 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20342.80300523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23632879
PAW double counting = 18927.58227281 -18783.12655948
entropy T*S EENTRO = 0.04967841
eigenvalues EBANDS = -2135.82317495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48906114 eV
energy without entropy = -383.53873955 energy(sigma->0) = -383.50562061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5244312E-02 (-0.2327084E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1501729 magnetization
Broyden mixing:
rms(total) = 0.58237E-02 rms(broyden)= 0.58229E-02
rms(prec ) = 0.65829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
6.8715 3.1598 2.3746 1.7747 1.2596 1.2596 1.0277 1.0277 0.9852 0.9852
0.8926 0.8926 0.6792 0.6792 0.3658 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20343.65729293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22977647
PAW double counting = 18933.29155745 -18788.83567096
entropy T*S EENTRO = 0.04960511
eigenvalues EBANDS = -2134.96767911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49430545 eV
energy without entropy = -383.54391056 energy(sigma->0) = -383.51084049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3961259E-02 (-0.2422140E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1502479 magnetization
Broyden mixing:
rms(total) = 0.18177E-02 rms(broyden)= 0.17891E-02
rms(prec ) = 0.21950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
7.2099 3.3806 2.2549 2.2549 1.0428 1.0428 1.1735 1.1735 1.0290 1.0290
0.8898 0.8898 0.9055 0.6834 0.6834 0.3658 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.33573356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22247901
PAW double counting = 18935.26322257 -18790.80619523
entropy T*S EENTRO = 0.04939990
eigenvalues EBANDS = -2134.28683793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49826671 eV
energy without entropy = -383.54766661 energy(sigma->0) = -383.51473334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1813110E-02 (-0.7682102E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1501339 magnetization
Broyden mixing:
rms(total) = 0.12941E-02 rms(broyden)= 0.12862E-02
rms(prec ) = 0.15471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
7.4263 3.4954 2.2603 2.2603 1.5060 1.2594 1.0152 1.0152 1.0513 1.0513
0.9684 0.9684 0.8370 0.8370 0.6779 0.6779 0.3658 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.46244871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21889808
PAW double counting = 18936.10327572 -18791.64599260
entropy T*S EENTRO = 0.04931965
eigenvalues EBANDS = -2134.15853049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50007982 eV
energy without entropy = -383.54939947 energy(sigma->0) = -383.51651970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1086865E-02 (-0.3115692E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1501464 magnetization
Broyden mixing:
rms(total) = 0.11001E-02 rms(broyden)= 0.10989E-02
rms(prec ) = 0.13074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
7.8619 4.4485 2.5222 2.5222 1.5452 1.5452 1.0551 1.0551 0.9581 0.9581
1.1204 0.9781 0.9781 0.8597 0.8597 0.6758 0.6758 0.3658 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.53422577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21623350
PAW double counting = 18935.58111060 -18791.12362019
entropy T*S EENTRO = 0.04931012
eigenvalues EBANDS = -2134.08537347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50116669 eV
energy without entropy = -383.55047681 energy(sigma->0) = -383.51760339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1075945E-02 (-0.5628138E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1501215 magnetization
Broyden mixing:
rms(total) = 0.52020E-03 rms(broyden)= 0.51699E-03
rms(prec ) = 0.61800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
8.0908 4.8998 2.5569 2.5569 1.6899 1.6899 1.0662 1.0662 0.9679 0.9679
1.0777 1.0777 1.0678 0.8951 0.8951 0.7152 0.6697 0.6697 0.3658 0.3087
0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.61033149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21441832
PAW double counting = 18935.98007436 -18791.52278016
entropy T*S EENTRO = 0.04936097
eigenvalues EBANDS = -2134.00838316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50224263 eV
energy without entropy = -383.55160360 energy(sigma->0) = -383.51869629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2367032E-03 (-0.5400197E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1500900 magnetization
Broyden mixing:
rms(total) = 0.53871E-03 rms(broyden)= 0.53816E-03
rms(prec ) = 0.61828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
8.3019 5.1505 2.6910 2.6910 1.6970 1.6970 1.3217 1.3217 1.0470 1.0470
0.9866 0.9866 1.0226 0.8926 0.8926 0.3087 0.3087 0.3658 0.8178 0.8178
0.6718 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.64746650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21445218
PAW double counting = 18935.84219706 -18791.38500880
entropy T*S EENTRO = 0.04932539
eigenvalues EBANDS = -2133.97137718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50247933 eV
energy without entropy = -383.55180472 energy(sigma->0) = -383.51892113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2172766E-03 (-0.6682646E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1501074 magnetization
Broyden mixing:
rms(total) = 0.39073E-03 rms(broyden)= 0.38916E-03
rms(prec ) = 0.43987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
8.4981 5.4932 3.0683 2.5191 1.8439 1.5570 1.5570 1.2374 1.2374 1.0434
1.0434 1.0144 1.0144 0.9385 0.9385 0.8698 0.8698 0.3087 0.3087 0.3658
0.7225 0.6644 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.67406673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21430044
PAW double counting = 18934.79748127 -18790.34034146
entropy T*S EENTRO = 0.04935453
eigenvalues EBANDS = -2133.94482319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50269661 eV
energy without entropy = -383.55205115 energy(sigma->0) = -383.51914812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8258115E-04 (-0.3232650E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1501116 magnetization
Broyden mixing:
rms(total) = 0.21047E-03 rms(broyden)= 0.21027E-03
rms(prec ) = 0.24002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
8.5612 5.7171 3.2984 2.4866 2.2125 1.7285 1.7285 1.2264 1.2264 1.0189
1.0189 1.0088 1.0088 0.3087 0.3087 0.3658 0.9187 0.9187 0.9123 0.8405
0.8405 0.7896 0.6687 0.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.68802796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21437090
PAW double counting = 18934.69972876 -18790.24257439
entropy T*S EENTRO = 0.04935767
eigenvalues EBANDS = -2133.93103269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50277919 eV
energy without entropy = -383.55213686 energy(sigma->0) = -383.51923175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5003153E-04 (-0.1901478E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1501115 magnetization
Broyden mixing:
rms(total) = 0.16771E-03 rms(broyden)= 0.16698E-03
rms(prec ) = 0.18915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
8.6384 6.0792 3.6478 2.5036 2.5036 1.6493 1.2451 1.2451 1.3923 1.3923
1.0436 1.0436 0.9724 0.9724 0.3087 0.3087 0.3658 0.9897 0.9897 0.8925
0.8925 0.7902 0.7902 0.6679 0.6679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.70581983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21458172
PAW double counting = 18934.70568802 -18790.24856446
entropy T*S EENTRO = 0.04935834
eigenvalues EBANDS = -2133.91347153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50282922 eV
energy without entropy = -383.55218757 energy(sigma->0) = -383.51928200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2301527E-04 (-0.1112973E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1501042 magnetization
Broyden mixing:
rms(total) = 0.11544E-03 rms(broyden)= 0.11536E-03
rms(prec ) = 0.12762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6921
8.6862 6.1736 3.8024 2.5782 2.5782 1.7487 1.7487 1.2809 1.2809 1.3993
1.0376 1.0376 0.9830 0.9830 0.9555 0.9555 1.0134 1.0134 0.3087 0.3087
0.3658 0.8371 0.8371 0.7458 0.6670 0.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.71487941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21467309
PAW double counting = 18934.77410273 -18790.31699051
entropy T*S EENTRO = 0.04935193
eigenvalues EBANDS = -2133.90450860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50285224 eV
energy without entropy = -383.55220417 energy(sigma->0) = -383.51930288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1666841E-04 (-0.6332923E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1501064 magnetization
Broyden mixing:
rms(total) = 0.87887E-04 rms(broyden)= 0.87696E-04
rms(prec ) = 0.98152E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
8.8171 6.5315 4.1679 2.7017 2.7017 2.1155 1.5333 1.2689 1.2689 1.3728
1.3728 1.0527 1.0527 0.9868 0.9868 1.0444 0.9375 0.9375 0.3087 0.3087
0.3658 0.8364 0.8364 0.7761 0.7761 0.6673 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.71733882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21461654
PAW double counting = 18934.91409098 -18790.45694354
entropy T*S EENTRO = 0.04935483
eigenvalues EBANDS = -2133.90204742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50286891 eV
energy without entropy = -383.55222374 energy(sigma->0) = -383.51932052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6683380E-05 (-0.3350000E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1501064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.15369293
-Hartree energ DENC = -20344.71852458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21458985
PAW double counting = 18934.95246195 -18790.49530591
entropy T*S EENTRO = 0.04935502
eigenvalues EBANDS = -2133.90085045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50287559 eV
energy without entropy = -383.55223062 energy(sigma->0) = -383.51932727
--------------------------------------------------------------------------------------------------------
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 -57.5938 2 -57.4109 3 -57.9738 4 -57.6492 5 -57.5758
6 -58.0240 7 -93.0732 8 -93.5240 9 -93.0519 10 -92.7896
11 -92.7767 12 -93.1833 13 -93.5774 14 -93.1424 15 -92.7965
16 -92.8385 17 -79.3719 18 -79.7138 19 -80.4310 20 -80.2555
21 -79.5016 22 -79.8295 23 -80.4884 24 -80.2917 25 -71.9837
26 -72.2244 27 -72.2685 28 -71.9533 29 -72.1906 30 -72.3083
31 -41.7185 32 -41.6262 33 -43.4329 34 -41.2122 35 -41.1660
36 -41.2725 37 -41.7681 38 -41.8008 39 -41.7349 40 -44.7449
41 -44.6911 42 -39.7778 43 -39.7746 44 -39.7122 45 -39.8023
46 -39.6999 47 -39.8210 48 -42.9280 49 -42.9237 50 -42.9155
51 -42.9987 52 -41.7756 53 -41.6845 54 -43.5317 55 -41.3875
56 -41.3304 57 -41.4651 58 -41.8119 59 -41.8448 60 -41.7931
61 -44.7997 62 -44.7584 63 -39.8774 64 -39.8377 65 -39.8103
66 -39.7657 67 -39.7820 68 -39.8089 69 -42.9529 70 -42.9919
71 -43.0400 72 -43.0079
E-fermi : -5.1993 XC(G=0): -1.0368 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0518 2.00000
2 -25.0075 2.00000
3 -24.5098 2.00000
4 -24.4571 2.00000
5 -24.1618 2.00000
6 -24.0591 2.00000
7 -23.6549 2.00000
8 -23.5316 2.00000
9 -20.5245 2.00000
10 -20.5242 2.00000
11 -20.3398 2.00000
12 -20.3320 2.00000
13 -19.5872 2.00000
14 -19.5447 2.00000
15 -17.2955 2.00000
16 -17.2331 2.00000
17 -16.8081 2.00000
18 -16.7060 2.00000
19 -16.4075 2.00000
20 -16.2788 2.00000
21 -13.7170 2.00000
22 -13.5973 2.00000
23 -13.3755 2.00000
24 -13.2435 2.00000
25 -12.8158 2.00000
26 -12.7698 2.00000
27 -12.5583 2.00000
28 -12.5140 2.00000
29 -12.2679 2.00000
30 -12.1608 2.00000
31 -11.7066 2.00000
32 -11.6410 2.00000
33 -11.4323 2.00000
34 -11.3753 2.00000
35 -11.3422 2.00000
36 -11.2910 2.00000
37 -10.5657 2.00000
38 -10.5287 2.00000
39 -10.2408 2.00000
40 -10.1886 2.00000
41 -10.0041 2.00000
42 -9.9336 2.00000
43 -9.8541 2.00000
44 -9.7923 2.00000
45 -9.6599 2.00000
46 -9.6321 2.00000
47 -9.5583 2.00000
48 -9.4995 2.00000
49 -9.4599 2.00000
50 -9.3913 2.00000
51 -9.2847 2.00000
52 -9.1775 2.00000
53 -9.1495 2.00000
54 -9.0948 2.00000
55 -9.0771 2.00000
56 -8.9503 2.00000
57 -8.7993 2.00000
58 -8.7261 2.00000
59 -8.6436 2.00000
60 -8.6402 2.00000
61 -8.4821 2.00000
62 -8.4459 2.00000
63 -8.2344 2.00000
64 -8.1919 2.00000
65 -8.1097 2.00000
66 -8.0849 2.00000
67 -7.9346 2.00000
68 -7.9322 2.00000
69 -7.8452 2.00000
70 -7.8012 2.00000
71 -7.5394 2.00000
72 -7.4766 2.00000
73 -7.4308 2.00000
74 -7.3545 2.00000
75 -7.1914 2.00000
76 -7.0930 2.00000
77 -7.0710 2.00000
78 -7.0292 2.00000
79 -6.8739 2.00000
80 -6.8554 2.00000
81 -6.7676 2.00000
82 -6.7361 2.00000
83 -6.7006 2.00000
84 -6.5721 2.00000
85 -6.1034 2.00000
86 -6.0515 2.00000
87 -5.9605 2.00000
88 -5.9040 2.00001
89 -5.4083 2.05839
90 -5.3876 2.03591
91 -5.3675 1.99975
92 -5.3354 1.90594
93 -0.8295 -0.00000
94 -0.7697 -0.00000
95 -0.3751 -0.00000
96 -0.3358 -0.00000
97 -0.2028 -0.00000
98 -0.1062 -0.00000
99 -0.0595 -0.00000
100 -0.0398 -0.00000
101 0.1447 0.00000
102 0.2422 0.00000
103 0.2872 0.00000
104 0.3327 0.00000
105 0.3769 0.00000
106 0.4084 0.00000
107 0.5122 0.00000
108 0.5232 0.00000
109 0.5466 0.00000
110 0.6032 0.00000
111 0.6348 0.00000
112 0.6611 0.00000
113 0.6753 0.00000
114 0.6991 0.00000
115 0.7511 0.00000
116 0.7674 0.00000
117 0.8040 0.00000
118 0.8146 0.00000
119 0.8320 0.00000
120 0.8449 0.00000
121 0.9082 0.00000
122 0.9222 0.00000
123 0.9244 0.00000
124 1.0432 0.00000
125 1.0512 0.00000
126 1.0818 0.00000
127 1.0959 0.00000
128 1.1127 0.00000
129 1.1507 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.098 0.202 -0.033 0.014 0.031 -0.006
-3.077 1.332 -0.074 -0.160 0.032 -0.008 -0.018 0.003
0.098 -0.074 1.592 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.160 -0.000 1.588 0.001 -0.003 0.131 -0.002
-0.033 0.032 -0.004 0.001 1.600 0.006 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 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 5034.65851 3712.36374 5241.11873 607.25434 -445.76410 1359.91754
Hartree 7028.51507 5839.25853 7476.94106 509.73064 -375.63913 1318.82594
E(xc) -723.88633 -724.10383 -723.91951 0.29071 -0.30307 -0.09329
Local -14055.29825-11540.00265-14685.24483 -1109.20206 799.93203 -2681.21009
n-local -65.52200 -62.95460 -64.75156 -0.32148 -0.07881 -1.75945
augment 10.99891 10.20767 10.07659 -0.33942 1.45472 -0.00555
Kinetic 2746.86771 2741.75862 2721.86609 -7.32430 20.56010 4.16735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9036458 -10.7097669 -11.1506785 0.0884315 0.1617510 -0.1575497
in kB -1.9410638 -1.9065495 -1.9850405 0.0157426 0.0287949 -0.0280469
external PRESSURE = -1.9442179 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
-----------------------------------------------------------------------------------------------
0.942E+02 -.321E+02 -.106E+03 -.931E+02 0.308E+02 0.103E+03 -.104E+01 0.131E+01 0.332E+01 0.169E-03 -.595E-04 0.784E-04
0.538E+02 0.182E+03 0.264E+02 -.534E+02 -.179E+03 -.261E+02 -.347E+00 -.311E+01 -.300E+00 0.184E-03 0.116E-03 0.121E-03
0.151E+03 0.112E+03 0.245E+02 -.149E+03 -.110E+03 -.243E+02 -.166E+01 -.253E+01 -.261E+00 0.150E-03 0.529E-04 0.494E-04
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0.828E+02 -.546E+02 -.906E+02 -.799E+02 0.541E+02 0.895E+02 -.291E+01 0.504E+00 0.111E+01 -.227E-03 0.144E-03 -.929E-04
0.549E+02 -.148E+03 -.635E+02 -.527E+02 0.146E+03 0.623E+02 -.223E+01 0.165E+01 0.121E+01 -.530E-04 -.120E-03 0.449E-04
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0.563E+02 0.967E+02 0.863E+02 -.582E+02 -.971E+02 -.880E+02 0.173E+01 0.462E+00 0.155E+01 -.549E-03 0.165E-03 -.223E-03
0.811E+02 0.109E+03 -.998E+02 -.824E+02 -.109E+03 0.102E+03 0.154E+01 0.261E+00 -.152E+01 -.672E-03 -.440E-04 -.889E-04
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0.687E+02 -.555E+02 -.101E+03 -.754E+02 0.523E+02 0.119E+03 0.667E+01 0.322E+01 -.172E+02 0.622E-03 -.233E-03 0.396E-03
0.602E+02 -.110E+03 0.243E+03 -.265E+02 0.100E+03 -.242E+03 -.338E+02 0.936E+01 -.118E+01 0.158E-03 -.163E-03 0.128E-03
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-.334E+02 0.125E+03 0.624E+00 0.326E+02 -.126E+03 -.345E+00 0.819E+00 0.726E+00 -.230E+00 -.251E-03 0.274E-03 -.310E-03
-.637E+02 0.774E+02 -.207E+03 0.507E+02 -.825E+02 0.211E+03 0.126E+02 0.517E+01 -.483E+01 0.133E-03 0.170E-03 0.300E-04
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0.430E+02 0.277E+02 -.719E+02 -.446E+02 -.304E+02 0.761E+02 0.162E+01 0.271E+01 -.421E+01 0.447E-04 0.127E-05 0.189E-04
0.782E+01 -.739E+02 -.424E+02 -.669E+01 0.788E+02 0.441E+02 -.116E+01 -.485E+01 -.176E+01 0.359E-04 -.340E-04 0.230E-04
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0.559E+02 0.404E+02 -.475E+02 -.582E+02 -.422E+02 0.519E+02 0.229E+01 0.177E+01 -.450E+01 0.281E-04 0.101E-04 0.292E-04
0.223E+01 0.677E+02 0.276E+02 0.100E+01 -.716E+02 -.293E+02 -.325E+01 0.393E+01 0.175E+01 0.441E-04 0.711E-05 0.612E-05
0.635E+02 -.610E+02 0.924E+02 -.681E+02 0.651E+02 -.980E+02 0.456E+01 -.408E+01 0.557E+01 -.149E-05 -.147E-05 -.238E-04
0.112E+03 0.610E+00 -.446E+02 -.120E+03 -.250E+01 0.479E+02 0.736E+01 0.189E+01 -.331E+01 0.580E-04 -.804E-05 0.137E-04
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0.710E+01 -.626E+02 -.271E+02 -.717E+01 0.651E+02 0.291E+02 0.659E-01 -.247E+01 -.191E+01 0.264E-04 -.142E-03 0.212E-04
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0.250E+02 0.597E+02 -.131E+01 -.270E+02 -.617E+02 0.486E-01 0.194E+01 0.204E+01 0.126E+01 0.434E-04 0.158E-03 0.692E-04
-.179E+02 0.436E+02 -.310E+02 0.204E+02 -.451E+02 0.322E+02 -.247E+01 0.148E+01 -.122E+01 -.155E-03 0.143E-03 -.514E-04
0.853E+02 -.191E+02 -.254E+02 -.921E+02 0.214E+02 0.242E+02 0.674E+01 -.226E+01 0.118E+01 0.419E-03 -.139E-03 0.345E-04
-.187E+02 -.440E+02 -.778E+02 0.220E+02 0.483E+02 0.825E+02 -.331E+01 -.428E+01 -.468E+01 -.194E-03 -.257E-03 -.321E-03
-.441E+02 -.386E+02 0.672E+02 0.490E+02 0.407E+02 -.720E+02 -.485E+01 -.217E+01 0.484E+01 -.107E-03 -.286E-04 0.200E-04
-.314E+01 -.549E+02 -.594E+02 0.422E+01 0.582E+02 0.658E+02 -.110E+01 -.331E+01 -.634E+01 -.116E-03 -.551E-04 -.326E-04
-.202E+02 -.101E+02 -.856E+02 0.196E+02 0.102E+02 0.909E+02 0.538E+00 -.849E-01 -.524E+01 -.167E-04 0.309E-04 -.182E-04
-.933E+02 0.158E+02 -.748E+01 0.982E+02 -.176E+02 0.662E+01 -.491E+01 0.177E+01 0.858E+00 -.264E-04 0.289E-04 -.170E-04
-.367E+02 -.615E+02 0.748E+02 0.397E+02 0.683E+02 -.778E+02 -.309E+01 -.678E+01 0.295E+01 -.362E-04 -.328E-04 -.652E-05
0.158E+02 -.415E+01 -.807E+02 -.159E+02 0.321E+01 0.860E+02 0.103E+00 0.938E+00 -.530E+01 -.635E-04 0.521E-04 -.251E-04
0.442E+02 0.257E+02 0.635E+01 -.474E+02 -.294E+02 -.869E+01 0.319E+01 0.370E+01 0.235E+01 -.823E-04 0.509E-04 -.244E-04
0.418E+02 -.639E+02 -.928E+01 -.440E+02 0.687E+02 0.842E+01 0.218E+01 -.479E+01 0.855E+00 -.471E-04 -.120E-04 -.865E-05
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.865E+02 -.163E+02 0.166E+00 -.491E+01 0.216E+01 -.150E-04 -.340E-04 0.106E-04
0.449E+01 -.352E+02 -.734E+02 -.426E+01 0.357E+02 0.786E+02 -.222E+00 -.566E+00 -.532E+01 -.173E-04 -.199E-04 0.316E-04
0.624E+02 -.143E+02 -.456E+00 -.671E+02 0.120E+02 -.644E+00 0.475E+01 0.232E+01 0.110E+01 -.264E-04 -.299E-04 0.565E-05
-.355E+02 -.883E+02 0.867E+02 0.376E+02 0.945E+02 -.917E+02 -.208E+01 -.623E+01 0.503E+01 -.133E-05 -.140E-04 -.319E-04
-.372E+02 -.897E+02 -.718E+02 0.376E+02 0.958E+02 0.777E+02 -.373E+00 -.603E+01 -.579E+01 -.135E-04 -.565E-04 -.149E-04
-.457E+02 0.148E+02 0.511E+02 0.464E+02 -.150E+02 -.540E+02 -.702E+00 0.157E+00 0.296E+01 0.500E-04 0.685E-04 -.555E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.838E+00 -.171E+01 0.956E-04 0.279E-04 -.337E-04
0.380E+02 0.427E+02 -.419E+00 -.407E+02 -.440E+02 0.140E+01 0.264E+01 0.131E+01 -.974E+00 -.160E-03 0.504E-05 -.222E-05
0.764E+01 0.710E+00 0.517E+02 -.816E+01 0.104E+01 -.541E+02 0.553E+00 -.178E+01 0.246E+01 -.927E-04 0.879E-04 -.655E-04
0.385E+02 -.295E+01 -.273E+02 -.408E+02 0.495E+01 0.275E+02 0.232E+01 -.200E+01 -.260E+00 -.174E-03 0.679E-04 -.260E-04
0.187E+02 0.565E+02 -.250E+02 -.197E+02 -.593E+02 0.254E+02 0.106E+01 0.285E+01 -.430E+00 -.115E-03 -.713E-04 -.736E-05
-.262E+02 -.582E+02 -.556E+02 0.274E+02 0.652E+02 0.574E+02 -.118E+01 -.693E+01 -.176E+01 0.475E-04 0.324E-03 0.890E-04
-.749E+02 0.574E+02 -.460E+02 0.808E+02 -.617E+02 0.476E+02 -.571E+01 0.424E+01 -.165E+01 0.255E-03 -.160E-03 0.782E-04
-.701E+02 0.112E+02 0.645E+02 0.754E+02 -.964E+01 -.693E+02 -.521E+01 -.157E+01 0.477E+01 0.156E-03 0.522E-04 -.139E-03
-.344E+02 0.829E+02 -.328E+02 0.363E+02 -.881E+02 0.370E+02 -.192E+01 0.534E+01 -.426E+01 0.551E-04 -.151E-03 0.109E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.603E+02 -.341E+02 -.263E-12 -.298E-12 0.199E-12 -.389E+02 0.602E+02 0.341E+02 -.126E-02 0.988E-03 0.674E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15390 10.57982 4.64432 0.035807 -0.027247 0.003019
7.70983 7.97092 3.92233 -0.009361 -0.037795 0.006655
3.80269 9.14883 3.16851 -0.001157 0.010171 0.001531
19.65663 12.74648 7.53868 0.023840 0.015669 0.014079
16.76333 11.58797 7.58236 0.005081 -0.012351 -0.014189
18.15290 15.49009 7.54316 -0.005202 -0.010831 -0.018592
7.76905 9.83390 4.02453 0.077579 -0.028857 -0.039328
4.74978 10.74292 3.43344 0.014932 -0.021194 0.016502
10.51930 10.82377 5.16646 -0.013947 -0.095005 -0.012382
13.18784 9.52035 5.16340 0.023137 0.053910 0.067125
10.95531 8.47932 7.03279 -0.058791 -0.016066 -0.058437
18.47083 11.46637 6.83285 0.000761 0.066035 -0.025298
19.57854 14.47862 6.86816 -0.004388 0.045227 -0.031909
19.38236 8.41671 6.77564 0.083143 -0.029643 -0.104972
17.44103 6.38666 5.71273 -0.184924 0.078299 -0.151334
17.27505 7.29634 8.62402 0.196429 -0.025100 0.334971
8.14392 10.47671 2.54793 0.039374 0.008233 0.003796
8.97903 10.23833 5.08011 -0.085043 0.009203 -0.011848
5.47807 11.25243 2.01467 -0.026448 0.060935 -0.052808
3.69409 11.96409 3.85063 -0.044519 0.007080 0.007168
18.37667 11.63684 5.18828 0.008348 0.004877 0.026194
19.07400 9.97608 7.18925 -0.029342 -0.011638 0.020706
19.45157 14.25927 5.20999 -0.000325 0.041049 0.002207
21.00350 15.31534 7.09384 0.003041 -0.086931 -0.069868
11.56360 9.56719 5.79047 -0.043832 -0.033644 0.037751
10.06813 9.22395 8.31195 0.081340 0.042863 0.039607
13.84765 11.11358 5.25352 0.077955 0.036344 -0.111035
18.02534 7.36832 7.03840 0.007104 0.043411 0.048547
18.34659 7.68150 9.92906 -0.382911 0.009202 -0.243484
18.46740 5.12669 5.13645 0.035843 -0.154043 0.135602
5.80656 10.00668 5.52055 -0.007030 0.017295 0.033333
6.39499 11.59638 5.00229 -0.024533 0.007797 0.012290
7.39011 10.89858 2.08635 -0.025488 -0.014680 0.011292
7.55306 7.50141 4.90416 -0.016534 0.013145 0.036629
8.66009 7.58567 3.52257 0.007285 0.017899 -0.018158
6.90706 7.63412 3.24913 -0.007549 -0.006246 -0.013294
3.01037 9.27896 2.41451 0.008195 -0.013949 0.014302
3.33284 8.79655 4.10062 -0.001349 -0.003695 -0.014949
4.47461 8.35169 2.81459 -0.017224 0.008521 0.005960
4.92225 11.72517 1.37368 0.024959 -0.023119 0.026481
2.84043 11.71316 4.23612 0.024376 0.008452 -0.013305
11.01134 11.22493 3.82364 0.031119 0.026499 -0.065866
10.48253 11.99594 6.08022 -0.010113 0.063698 0.059795
13.90737 8.47436 5.95158 0.021583 -0.033685 0.013467
13.25076 9.17150 3.71667 -0.014882 -0.020059 -0.069523
10.01371 7.49706 6.42251 0.005352 -0.008261 -0.003119
12.13879 7.78944 7.61578 0.009170 0.016313 0.017385
9.12236 9.55440 8.13842 -0.049049 -0.008258 -0.028466
10.54077 9.84503 8.96651 -0.002005 -0.022563 -0.009539
14.54330 11.41504 4.57342 -0.025187 -0.036427 -0.018447
14.01128 11.56838 6.14646 -0.018324 0.015276 0.103290
19.53566 12.77376 8.63467 0.008024 0.011307 0.025811
20.68170 12.38159 7.34911 0.002061 -0.017137 -0.007364
18.76211 12.47415 4.85220 -0.021947 -0.022993 0.028099
16.75365 11.40050 8.66635 0.038288 -0.006331 -0.006766
16.11577 10.83889 7.10344 -0.048025 -0.021714 0.010415
16.32163 12.58034 7.40328 0.000739 0.008187 -0.004353
18.13053 16.49681 7.09713 0.005356 -0.003995 0.015681
18.21327 15.60274 8.63771 0.011829 0.003251 -0.024770
17.19011 15.00825 7.31603 -0.006910 -0.004947 0.002594
19.69644 15.00589 4.63907 -0.010028 -0.034238 0.031451
21.01790 16.00691 7.76971 0.000303 0.075403 0.072835
19.72332 8.31408 5.31813 -0.000674 0.006274 0.080940
20.55909 8.00958 7.59773 -0.013667 -0.000521 -0.013287
16.18034 5.76025 6.20709 0.015259 -0.006265 0.008332
17.18876 7.24943 4.51974 0.024126 -0.026719 0.046551
16.15518 8.27666 8.74331 0.001966 -0.004594 -0.042040
16.77262 5.90137 8.81749 0.016064 0.054828 -0.036559
18.52187 8.65270 10.16538 0.038320 0.053022 0.029503
19.14551 7.09962 10.14612 0.169975 -0.093293 0.032774
19.20877 5.35088 4.47966 0.065041 0.009561 -0.062904
18.75360 4.36784 5.75602 -0.032397 0.074802 -0.086474
-----------------------------------------------------------------------------------
total drift: -0.031640 -0.021252 0.033219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5028755912 eV
energy without entropy= -383.5522306157 energy(sigma->0) = -383.51932727
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.195
3 0.671 1.503 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.318 1.950
9 0.678 0.964 0.267 1.909
10 0.679 0.986 0.240 1.905
11 0.679 0.981 0.234 1.894
12 0.666 0.960 0.336 1.962
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.275 1.913
15 0.679 0.984 0.238 1.901
16 0.679 0.975 0.234 1.888
17 1.243 2.951 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.199 0.006 3.180
29 0.960 2.241 0.014 3.215
30 0.965 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 0.155
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 0.161 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 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
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): 718.119
User time (sec): 650.414
System time (sec): 67.705
Elapsed time (sec): 720.394
Maximum memory used (kb): 1305148.
Average memory used (kb): N/A
Minor page faults: 388552
Major page faults: 0
Voluntary context switches: 12400