iterations/neb0_image02_iter57_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:59:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.309- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.637 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- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.74
10 0.440 0.476 0.344- 44 1.49 45 1.50 27 1.72 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.616 0.574 0.456- 21 1.65 22 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.646 0.421 0.451- 63 1.48 64 1.49 22 1.65 28 1.73
15 0.581 0.320 0.380- 66 1.48 65 1.49 30 1.73 28 1.77
16 0.576 0.364 0.575- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.272 0.523 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.338- 7 1.65 9 1.65
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.65 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.472- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.74 11 1.75
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.555 0.349- 50 1.01 51 1.02 10 1.72
28 0.601 0.369 0.469- 14 1.73 16 1.76 15 1.77
29 0.611 0.384 0.661- 69 1.02 70 1.03 16 1.72
30 0.615 0.256 0.342- 72 1.01 71 1.02 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.11
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.49
45 0.442 0.458 0.247- 10 1.50
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.50
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.305- 27 1.01
51 0.467 0.578 0.409- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.690 0.620 0.490- 4 1.10
54 0.625 0.623 0.324- 21 0.98
55 0.559 0.570 0.579- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.48
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.48
67 0.538 0.413 0.583- 16 1.50
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.677- 29 1.03
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.383- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205300920 0.528985800 0.309419050
0.256929870 0.398334670 0.261850580
0.126714900 0.457484200 0.211420930
0.655352570 0.637490110 0.502542240
0.558932640 0.579255210 0.506269570
0.604978760 0.774680560 0.502692970
0.259296130 0.491530650 0.268317500
0.158366170 0.537058930 0.229004030
0.350775550 0.541041500 0.344597890
0.439629200 0.475960750 0.344240080
0.365251210 0.424021250 0.468558240
0.615697280 0.573672350 0.455879790
0.652520160 0.724241400 0.457549800
0.646314690 0.420804980 0.451279340
0.580932800 0.319641290 0.379744830
0.576106480 0.364310070 0.575377890
0.271581760 0.523116940 0.169556700
0.299221570 0.512013420 0.338418580
0.182430500 0.562758890 0.134161640
0.123183440 0.598121340 0.257395600
0.612065430 0.582064090 0.346591460
0.635977270 0.498874690 0.479455900
0.648242280 0.713150240 0.347262580
0.700033380 0.766139980 0.472232640
0.385479080 0.478481670 0.386341060
0.335731200 0.461138420 0.554254830
0.461751680 0.555434390 0.349405650
0.601019040 0.368675620 0.469382650
0.611411730 0.384300450 0.661407580
0.615211000 0.256159350 0.342071180
0.193681210 0.500747180 0.368204230
0.213234720 0.579901680 0.333236310
0.246423660 0.544643290 0.139098810
0.251592560 0.374912740 0.327345010
0.288635700 0.379117720 0.235106130
0.230205500 0.381659900 0.216773450
0.100408620 0.464052280 0.161099250
0.110937130 0.439848700 0.273387060
0.149021300 0.417543270 0.187869950
0.163852030 0.586320530 0.091768250
0.094752160 0.585405550 0.282806650
0.367260510 0.561551260 0.255212450
0.349381110 0.599916470 0.405864670
0.463625570 0.423385430 0.396330050
0.441531260 0.458130260 0.247447450
0.334046140 0.374761930 0.428098900
0.404863560 0.389602640 0.507948880
0.304035260 0.477262230 0.542156590
0.351176520 0.492394350 0.597831600
0.485055750 0.570336390 0.304563980
0.466717170 0.578437010 0.409206330
0.651437430 0.638940200 0.575713600
0.689523640 0.619503960 0.489519660
0.625053740 0.623447600 0.323743580
0.558630450 0.570366210 0.578617500
0.537379880 0.541447060 0.474752150
0.544001850 0.628774260 0.493736490
0.604272930 0.825060450 0.473100940
0.607118010 0.780419600 0.575639860
0.572824870 0.750605040 0.487838470
0.656558860 0.750136370 0.309124630
0.700503850 0.800700000 0.517971730
0.657518630 0.415827580 0.355087690
0.685357420 0.400614360 0.506482690
0.539286460 0.288401340 0.413881250
0.573093720 0.362715580 0.301405840
0.538387870 0.413159110 0.582783580
0.559422680 0.294891180 0.587570630
0.617211120 0.432923220 0.677815470
0.638420750 0.354965790 0.676626320
0.640107170 0.267371090 0.297833820
0.624690470 0.218158910 0.382523590
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)
0.20530092 0.52898580 0.30941905
0.25692987 0.39833467 0.26185058
0.12671490 0.45748420 0.21142093
0.65535257 0.63749011 0.50254224
0.55893264 0.57925521 0.50626957
0.60497876 0.77468056 0.50269297
0.25929613 0.49153065 0.26831750
0.15836617 0.53705893 0.22900403
0.35077555 0.54104150 0.34459789
0.43962920 0.47596075 0.34424008
0.36525121 0.42402125 0.46855824
0.61569728 0.57367235 0.45587979
0.65252016 0.72424140 0.45754980
0.64631469 0.42080498 0.45127934
0.58093280 0.31964129 0.37974483
0.57610648 0.36431007 0.57537789
0.27158176 0.52311694 0.16955670
0.29922157 0.51201342 0.33841858
0.18243050 0.56275889 0.13416164
0.12318344 0.59812134 0.25739560
0.61206543 0.58206409 0.34659146
0.63597727 0.49887469 0.47945590
0.64824228 0.71315024 0.34726258
0.70003338 0.76613998 0.47223264
0.38547908 0.47848167 0.38634106
0.33573120 0.46113842 0.55425483
0.46175168 0.55543439 0.34940565
0.60101904 0.36867562 0.46938265
0.61141173 0.38430045 0.66140758
0.61521100 0.25615935 0.34207118
0.19368121 0.50074718 0.36820423
0.21323472 0.57990168 0.33323631
0.24642366 0.54464329 0.13909881
0.25159256 0.37491274 0.32734501
0.28863570 0.37911772 0.23510613
0.23020550 0.38165990 0.21677345
0.10040862 0.46405228 0.16109925
0.11093713 0.43984870 0.27338706
0.14902130 0.41754327 0.18786995
0.16385203 0.58632053 0.09176825
0.09475216 0.58540555 0.28280665
0.36726051 0.56155126 0.25521245
0.34938111 0.59991647 0.40586467
0.46362557 0.42338543 0.39633005
0.44153126 0.45813026 0.24744745
0.33404614 0.37476193 0.42809890
0.40486356 0.38960264 0.50794888
0.30403526 0.47726223 0.54215659
0.35117652 0.49239435 0.59783160
0.48505575 0.57033639 0.30456398
0.46671717 0.57843701 0.40920633
0.65143743 0.63894020 0.57571360
0.68952364 0.61950396 0.48951966
0.62505374 0.62344760 0.32374358
0.55863045 0.57036621 0.57861750
0.53737988 0.54144706 0.47475215
0.54400185 0.62877426 0.49373649
0.60427293 0.82506045 0.47310094
0.60711801 0.78041960 0.57563986
0.57282487 0.75060504 0.48783847
0.65655886 0.75013637 0.30912463
0.70050385 0.80070000 0.51797173
0.65751863 0.41582758 0.35508769
0.68535742 0.40061436 0.50648269
0.53928646 0.28840134 0.41388125
0.57309372 0.36271558 0.30140584
0.53838787 0.41315911 0.58278358
0.55942268 0.29489118 0.58757063
0.61721112 0.43292322 0.67781547
0.63842075 0.35496579 0.67662632
0.64010717 0.26737109 0.29783382
0.62469047 0.21815891 0.38252359
position of ions in cartesian coordinates (Angst):
6.15902760 10.57971600 4.64128575
7.70789610 7.96669340 3.92775870
3.80144700 9.14968400 3.17131395
19.66057710 12.74980220 7.53813360
16.76797920 11.58510420 7.59404355
18.14936280 15.49361120 7.54039455
7.77888390 9.83061300 4.02476250
4.75098510 10.74117860 3.43506045
10.52326650 10.82083000 5.16896835
13.18887600 9.51921500 5.16360120
10.95753630 8.48042500 7.02837360
18.47091840 11.47344700 6.83819685
19.57560480 14.48482800 6.86324700
19.38944070 8.41609960 6.76919010
17.42798400 6.39282580 5.69617245
17.28319440 7.28620140 8.63066835
8.14745280 10.46233880 2.54335050
8.97664710 10.24026840 5.07627870
5.47291500 11.25517780 2.01242460
3.69550320 11.96242680 3.86093400
18.36196290 11.64128180 5.19887190
19.07931810 9.97749380 7.19183850
19.44726840 14.26300480 5.20893870
21.00100140 15.32279960 7.08348960
11.56437240 9.56963340 5.79511590
10.07193600 9.22276840 8.31382245
13.85255040 11.10868780 5.24108475
18.03057120 7.37351240 7.04073975
18.34235190 7.68600900 9.92111370
18.45633000 5.12318700 5.13106770
5.81043630 10.01494360 5.52306345
6.39704160 11.59803360 4.99854465
7.39270980 10.89286580 2.08648215
7.54777680 7.49825480 4.91017515
8.65907100 7.58235440 3.52659195
6.90616500 7.63319800 3.25160175
3.01225860 9.28104560 2.41648875
3.32811390 8.79697400 4.10080590
4.47063900 8.35086540 2.81804925
4.91556090 11.72641060 1.37652375
2.84256480 11.70811100 4.24209975
11.01781530 11.23102520 3.82818675
10.48143330 11.99832940 6.08797005
13.90876710 8.46770860 5.94495075
13.24593780 9.16260520 3.71171175
10.02138420 7.49523860 6.42148350
12.14590680 7.79205280 7.61923320
9.12105780 9.54524460 8.13234885
10.53529560 9.84788700 8.96747400
14.55167250 11.40672780 4.56845970
14.00151510 11.56874020 6.13809495
19.54312290 12.77880400 8.63570400
20.68570920 12.39007920 7.34279490
18.75161220 12.46895200 4.85615370
16.75891350 11.40732420 8.67926250
16.12139640 10.82894120 7.12128225
16.32005550 12.57548520 7.40604735
18.12818790 16.50120900 7.09651410
18.21354030 15.60839200 8.63459790
17.18474610 15.01210080 7.31757705
19.69676580 15.00272740 4.63686945
21.01511550 16.01400000 7.76957595
19.72555890 8.31655160 5.32631535
20.56072260 8.01228720 7.59724035
16.17859380 5.76802680 6.20821875
17.19281160 7.25431160 4.52108760
16.15163610 8.26318220 8.74175370
16.78268040 5.89782360 8.81355945
18.51633360 8.65846440 10.16723205
19.15262250 7.09931580 10.14939480
19.20321510 5.34742180 4.46750730
18.74071410 4.36317820 5.73785385
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1423 (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) : 0.1447728E+04 (-0.4419362E+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 = 13982.23935218
-Hartree energ DENC = -19500.85495503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74474437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00669516
eigenvalues EBANDS = -1103.25795638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.72783248 eV
energy without entropy = 1447.72113733 energy(sigma->0) = 1447.72560077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223655E+04 (-0.1146669E+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 = 13982.23935218
-Hartree energ DENC = -19500.85495503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74474437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05495615
eigenvalues EBANDS = -2326.96094794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.07310192 eV
energy without entropy = 224.01814577 energy(sigma->0) = 224.05478320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871586E+03 (-0.5840529E+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 = 13982.23935218
-Hartree energ DENC = -19500.85495503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74474437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03488377
eigenvalues EBANDS = -2914.09949563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08551815 eV
energy without entropy = -363.12040193 energy(sigma->0) = -363.09714608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7038296E+02 (-0.7014128E+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 = 13982.23935218
-Hartree energ DENC = -19500.85495503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74474437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03848927
eigenvalues EBANDS = -2984.48606050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46847752 eV
energy without entropy = -433.50696679 energy(sigma->0) = -433.48130728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1577961E+01 (-0.1575342E+01)
number of electron 183.9999982 magnetization
augmentation part 8.2852241 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42594E+01
rms(prec ) = 0.44220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -19500.85495503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74474437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03852679
eigenvalues EBANDS = -2986.06405921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04643871 eV
energy without entropy = -435.08496550 energy(sigma->0) = -435.05928097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595735E+02 (-0.1481370E+02)
number of electron 183.9999991 magnetization
augmentation part 6.3908574 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -19929.82316612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06016675
PAW double counting = 10125.92557946 -9980.43773539
entropy T*S EENTRO = 0.05414813
eigenvalues EBANDS = -2531.34914332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08909271 eV
energy without entropy = -389.14324085 energy(sigma->0) = -389.10714209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474604E+01 (-0.1355741E+01)
number of electron 183.9999994 magnetization
augmentation part 6.1003576 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20072.64760698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26640364
PAW double counting = 15023.39258295 -14878.62736387
entropy T*S EENTRO = 0.03342895
eigenvalues EBANDS = -2392.51299127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61448880 eV
energy without entropy = -385.64791775 energy(sigma->0) = -385.62563178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1485924E+01 (-0.2083487E+00)
number of electron 183.9999995 magnetization
augmentation part 6.1941059 magnetization
Broyden mixing:
rms(total) = 0.43049E+00 rms(broyden)= 0.43044E+00
rms(prec ) = 0.44957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2628 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20145.99636181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27103267
PAW double counting = 17242.20009679 -17097.64571699
entropy T*S EENTRO = 0.04856033
eigenvalues EBANDS = -2321.48723359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12856482 eV
energy without entropy = -384.17712514 energy(sigma->0) = -384.14475159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5607020E+00 (-0.6875978E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1681498 magnetization
Broyden mixing:
rms(total) = 0.12297E+00 rms(broyden)= 0.12276E+00
rms(prec ) = 0.14335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
2.3234 1.0599 1.0599 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20228.55091367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43272216
PAW double counting = 18919.18134272 -18774.92998032
entropy T*S EENTRO = 0.04779859
eigenvalues EBANDS = -2242.22989005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56786280 eV
energy without entropy = -383.61566139 energy(sigma->0) = -383.58379567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5194467E-01 (-0.4374491E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1565099 magnetization
Broyden mixing:
rms(total) = 0.11721E+00 rms(broyden)= 0.11698E+00
rms(prec ) = 0.13550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.2781 1.2332 0.9614 0.9614 0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20246.46451488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96360667
PAW double counting = 19017.27325132 -18873.00338736
entropy T*S EENTRO = 0.05131778
eigenvalues EBANDS = -2224.81724944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51591813 eV
energy without entropy = -383.56723591 energy(sigma->0) = -383.53302406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2404356E-01 (-0.1431182E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1587108 magnetization
Broyden mixing:
rms(total) = 0.10268E+00 rms(broyden)= 0.10235E+00
rms(prec ) = 0.11876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.2372 1.4778 1.0438 1.0438 0.5156 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20254.91105798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07996791
PAW double counting = 18995.96534491 -18851.65611941
entropy T*S EENTRO = 0.05503057
eigenvalues EBANDS = -2216.50609835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49187457 eV
energy without entropy = -383.54690514 energy(sigma->0) = -383.51021810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2582545E-01 (-0.4351874E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1545210 magnetization
Broyden mixing:
rms(total) = 0.65563E-01 rms(broyden)= 0.65334E-01
rms(prec ) = 0.79994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.1609 1.7121 1.0860 1.0860 0.7694 0.3503 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20266.39113609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29898717
PAW double counting = 18996.81282501 -18852.46641186
entropy T*S EENTRO = 0.04982974
eigenvalues EBANDS = -2205.25120087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46604913 eV
energy without entropy = -383.51587886 energy(sigma->0) = -383.48265904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1129146E-01 (-0.1333055E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1553950 magnetization
Broyden mixing:
rms(total) = 0.52453E-01 rms(broyden)= 0.52329E-01
rms(prec ) = 0.65742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.4054 2.4054 1.1262 1.1262 0.9310 0.5506 0.3855 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20276.52795966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46626716
PAW double counting = 18990.83205484 -18846.45576675
entropy T*S EENTRO = 0.05094095
eigenvalues EBANDS = -2195.30135198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45475767 eV
energy without entropy = -383.50569862 energy(sigma->0) = -383.47173799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1477815E-01 (-0.1962842E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1530903 magnetization
Broyden mixing:
rms(total) = 0.41204E-01 rms(broyden)= 0.41165E-01
rms(prec ) = 0.49958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.6144 2.6144 1.0908 1.0908 0.9022 0.9022 0.4793 0.3993 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20297.35863872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81488156
PAW double counting = 18980.10424778 -18835.67736702
entropy T*S EENTRO = 0.04970270
eigenvalues EBANDS = -2174.85386360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43997952 eV
energy without entropy = -383.48968222 energy(sigma->0) = -383.45654709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3866738E-03 (-0.9684898E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1494973 magnetization
Broyden mixing:
rms(total) = 0.18111E-01 rms(broyden)= 0.17968E-01
rms(prec ) = 0.26415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
3.1458 2.5386 1.1403 1.1403 1.0150 0.8796 0.8796 0.4170 0.4170 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20307.58516817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95953173
PAW double counting = 18964.93668037 -18820.49804035
entropy T*S EENTRO = 0.04926585
eigenvalues EBANDS = -2164.78292006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43959285 eV
energy without entropy = -383.48885870 energy(sigma->0) = -383.45601480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6322999E-02 (-0.4240374E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1490900 magnetization
Broyden mixing:
rms(total) = 0.15194E-01 rms(broyden)= 0.15160E-01
rms(prec ) = 0.20801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
3.4718 2.4910 1.3058 1.3058 1.0165 1.0165 0.8592 0.8592 0.4077 0.4077
0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20317.59609761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06326233
PAW double counting = 18945.79412067 -18801.34009167
entropy T*S EENTRO = 0.04864298
eigenvalues EBANDS = -2154.89681032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44591585 eV
energy without entropy = -383.49455883 energy(sigma->0) = -383.46213017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1075823E-01 (-0.2540979E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1481231 magnetization
Broyden mixing:
rms(total) = 0.94166E-02 rms(broyden)= 0.93793E-02
rms(prec ) = 0.13542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
4.5099 2.4832 2.2935 1.1225 1.1225 0.9053 0.9053 0.8761 0.8761 0.4058
0.4058 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20325.67647670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12764950
PAW double counting = 18934.61441015 -18790.15835139
entropy T*S EENTRO = 0.04906511
eigenvalues EBANDS = -2146.89402850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45667407 eV
energy without entropy = -383.50573918 energy(sigma->0) = -383.47302911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1184934E-01 (-0.3397294E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1475605 magnetization
Broyden mixing:
rms(total) = 0.10044E-01 rms(broyden)= 0.10026E-01
rms(prec ) = 0.11754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
5.3569 2.6362 2.4497 1.1468 1.1468 1.1920 0.8683 0.8683 0.9139 0.7037
0.4071 0.4071 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20334.45016540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17953416
PAW double counting = 18921.42032721 -18776.96285536
entropy T*S EENTRO = 0.04889953
eigenvalues EBANDS = -2138.18532134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46852341 eV
energy without entropy = -383.51742295 energy(sigma->0) = -383.48482326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8329624E-02 (-0.1362672E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1484143 magnetization
Broyden mixing:
rms(total) = 0.66039E-02 rms(broyden)= 0.65697E-02
rms(prec ) = 0.76019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
5.6387 2.6321 2.5067 1.2005 1.2005 1.2068 0.8795 0.8795 0.7931 0.6529
0.6529 0.3407 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20337.28395420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17958209
PAW double counting = 18922.45344671 -18777.99476762
entropy T*S EENTRO = 0.04881656
eigenvalues EBANDS = -2135.36103436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47685304 eV
energy without entropy = -383.52566960 energy(sigma->0) = -383.49312523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4049986E-02 (-0.1926414E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1481600 magnetization
Broyden mixing:
rms(total) = 0.35722E-02 rms(broyden)= 0.35670E-02
rms(prec ) = 0.44640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
6.2278 2.9385 2.4368 1.7488 1.2959 1.2959 0.9942 0.9942 0.7993 0.7993
0.8094 0.8094 0.3408 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20338.01628780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17811982
PAW double counting = 18927.00015441 -18782.54141988
entropy T*S EENTRO = 0.04898532
eigenvalues EBANDS = -2134.63151267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48090302 eV
energy without entropy = -383.52988835 energy(sigma->0) = -383.49723147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8096114E-02 (-0.6082131E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1478591 magnetization
Broyden mixing:
rms(total) = 0.21367E-02 rms(broyden)= 0.21329E-02
rms(prec ) = 0.26624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
7.0408 3.3066 2.3289 2.3289 1.1956 1.1956 1.0184 1.0184 0.8016 0.8016
0.8131 0.8131 0.7988 0.3408 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.19536348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16815241
PAW double counting = 18936.59760271 -18792.13752176
entropy T*S EENTRO = 0.04895668
eigenvalues EBANDS = -2133.45188348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48899914 eV
energy without entropy = -383.53795582 energy(sigma->0) = -383.50531803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2494034E-02 (-0.1062930E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1477904 magnetization
Broyden mixing:
rms(total) = 0.18441E-02 rms(broyden)= 0.18400E-02
rms(prec ) = 0.21880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
7.4014 3.7405 2.4278 2.4278 1.1993 1.1993 1.0491 1.0491 1.0455 1.0455
0.8441 0.8441 0.7674 0.7674 0.3408 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.54314637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16374690
PAW double counting = 18937.69432771 -18793.23389862
entropy T*S EENTRO = 0.04903231
eigenvalues EBANDS = -2133.10261288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49149317 eV
energy without entropy = -383.54052548 energy(sigma->0) = -383.50783728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2209493E-02 (-0.1305963E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1477395 magnetization
Broyden mixing:
rms(total) = 0.11954E-02 rms(broyden)= 0.11918E-02
rms(prec ) = 0.14290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
7.5880 3.9861 2.4097 2.4097 1.5517 1.2129 1.2129 1.0738 1.0738 0.8517
0.8517 0.8586 0.7752 0.7752 0.3408 0.4076 0.4076 0.6665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.67859766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15840336
PAW double counting = 18937.03303575 -18792.57273877
entropy T*S EENTRO = 0.04894000
eigenvalues EBANDS = -2132.96380312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49370266 eV
energy without entropy = -383.54264266 energy(sigma->0) = -383.51001600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6916653E-03 (-0.2344458E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1476952 magnetization
Broyden mixing:
rms(total) = 0.93173E-03 rms(broyden)= 0.93132E-03
rms(prec ) = 0.10834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
7.7548 4.1830 2.4872 2.4872 1.5670 1.2703 1.2703 1.0268 1.0268 0.9898
0.9898 0.7952 0.7952 0.3408 0.4076 0.4076 0.7977 0.7977 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.75381493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15799125
PAW double counting = 18936.33395971 -18791.87394751
entropy T*S EENTRO = 0.04895487
eigenvalues EBANDS = -2132.88859549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49439433 eV
energy without entropy = -383.54334920 energy(sigma->0) = -383.51071262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4865720E-03 (-0.1348465E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1477038 magnetization
Broyden mixing:
rms(total) = 0.60592E-03 rms(broyden)= 0.60464E-03
rms(prec ) = 0.72842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
8.0193 4.8353 2.6141 2.6141 1.9051 1.2844 1.2844 1.2085 1.2085 0.9691
0.9691 0.9043 0.9043 0.8347 0.8347 0.7506 0.7506 0.3408 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.80042411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15725665
PAW double counting = 18935.76458085 -18791.30442042
entropy T*S EENTRO = 0.04897051
eigenvalues EBANDS = -2132.84190215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49488090 eV
energy without entropy = -383.54385141 energy(sigma->0) = -383.51120440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5052761E-03 (-0.3480109E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1477664 magnetization
Broyden mixing:
rms(total) = 0.62213E-03 rms(broyden)= 0.62133E-03
rms(prec ) = 0.67444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
8.2718 5.1579 2.7423 2.5628 2.0437 1.1037 1.1037 1.2099 1.2099 0.3408
0.4076 0.4076 1.0229 1.0229 0.8260 0.8260 0.8928 0.8928 0.9047 0.7535
0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.86754323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15751603
PAW double counting = 18935.81622931 -18791.35602521
entropy T*S EENTRO = 0.04896204
eigenvalues EBANDS = -2132.77558290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49538618 eV
energy without entropy = -383.54434822 energy(sigma->0) = -383.51170686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8342094E-04 (-0.2879034E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1477726 magnetization
Broyden mixing:
rms(total) = 0.39574E-03 rms(broyden)= 0.39542E-03
rms(prec ) = 0.44429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
8.3317 5.3003 2.9142 2.4568 2.0534 1.2277 1.2277 1.5098 1.1849 1.1849
1.0342 1.0342 0.3408 0.4076 0.4076 0.8622 0.8622 0.8110 0.8110 0.8207
0.7611 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.87253261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15727876
PAW double counting = 18935.62477215 -18791.16471157
entropy T*S EENTRO = 0.04896393
eigenvalues EBANDS = -2132.77029803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49546960 eV
energy without entropy = -383.54443352 energy(sigma->0) = -383.51179091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1030038E-03 (-0.8232134E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1477277 magnetization
Broyden mixing:
rms(total) = 0.32487E-03 rms(broyden)= 0.32440E-03
rms(prec ) = 0.36162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6734
8.4953 5.6999 3.1916 2.4458 2.2677 1.7489 1.1167 1.1167 1.2372 1.2372
1.0725 1.0725 0.3408 0.4076 0.4076 0.8665 0.8665 0.9566 0.8157 0.8157
0.7731 0.7731 0.7621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.88575881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15740193
PAW double counting = 18935.51179469 -18791.05186169
entropy T*S EENTRO = 0.04896627
eigenvalues EBANDS = -2132.75717277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49557260 eV
energy without entropy = -383.54453887 energy(sigma->0) = -383.51189469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7673983E-04 (-0.1798608E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1477217 magnetization
Broyden mixing:
rms(total) = 0.21538E-03 rms(broyden)= 0.21529E-03
rms(prec ) = 0.24010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
8.6665 5.8215 3.4328 2.4492 2.4492 1.7339 1.1253 1.1253 1.2680 1.2680
1.1306 1.1306 0.3408 0.4076 0.4076 0.8703 0.8703 0.8266 0.8266 0.9761
0.9761 0.8000 0.8000 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.89922107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15730776
PAW double counting = 18935.42741943 -18790.96744493
entropy T*S EENTRO = 0.04896434
eigenvalues EBANDS = -2132.74373265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49564934 eV
energy without entropy = -383.54461368 energy(sigma->0) = -383.51197079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4189455E-04 (-0.2035060E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1477382 magnetization
Broyden mixing:
rms(total) = 0.75644E-04 rms(broyden)= 0.75111E-04
rms(prec ) = 0.95532E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
8.6798 6.2686 3.9526 2.5842 2.5842 1.9637 1.6197 1.0980 1.0980 1.1580
1.1580 1.2009 1.2009 0.3408 0.4076 0.4076 0.8823 0.8823 1.0036 0.8278
0.8278 0.8834 0.7913 0.7913 0.7807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.91110742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15733611
PAW double counting = 18935.46495570 -18791.00490508
entropy T*S EENTRO = 0.04896446
eigenvalues EBANDS = -2132.73199277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49569124 eV
energy without entropy = -383.54465569 energy(sigma->0) = -383.51201272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3058504E-04 (-0.1054724E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1477375 magnetization
Broyden mixing:
rms(total) = 0.95089E-04 rms(broyden)= 0.94921E-04
rms(prec ) = 0.10462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
8.7971 6.6055 4.3134 2.8378 2.4585 2.0259 1.6874 1.0992 1.0992 1.2359
1.2359 0.3408 0.4076 0.4076 1.1004 1.1004 1.1153 0.8737 0.8737 0.9834
0.9834 0.8233 0.8233 0.7755 0.7755 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.91760530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15735345
PAW double counting = 18935.52543685 -18791.06538800
entropy T*S EENTRO = 0.04896524
eigenvalues EBANDS = -2132.72554184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49572182 eV
energy without entropy = -383.54468706 energy(sigma->0) = -383.51204357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8220026E-05 (-0.4286976E-07)
number of electron 183.9999995 magnetization
augmentation part 6.1477375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13982.23935218
-Hartree energ DENC = -20339.91923809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15733387
PAW double counting = 18935.54935036 -18791.08932825
entropy T*S EENTRO = 0.04896493
eigenvalues EBANDS = -2132.72387065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49573004 eV
energy without entropy = -383.54469497 energy(sigma->0) = -383.51205169
--------------------------------------------------------------------------------------------------------
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 -57.5572 2 -57.3938 3 -57.9539 4 -57.6512 5 -57.5672
6 -58.0307 7 -93.0405 8 -93.5009 9 -93.0729 10 -92.7974
11 -92.7756 12 -93.1676 13 -93.5812 14 -93.1028 15 -92.8562
16 -92.7973 17 -79.3617 18 -79.7375 19 -80.4026 20 -80.2232
21 -79.5322 22 -79.7535 23 -80.5024 24 -80.2954 25 -72.0014
26 -72.2167 27 -72.2635 28 -71.9204 29 -72.1960 30 -72.3599
31 -41.6771 32 -41.5813 33 -43.4005 34 -41.1924 35 -41.1437
36 -41.2537 37 -41.7639 38 -41.7897 39 -41.7224 40 -44.7571
41 -44.6784 42 -39.7766 43 -39.7329 44 -39.7066 45 -39.7483
46 -39.7272 47 -39.7681 48 -42.8793 49 -42.9411 50 -42.9548
51 -42.9579 52 -41.7637 53 -41.6868 54 -43.6115 55 -41.3798
56 -41.3071 57 -41.4379 58 -41.8182 59 -41.8489 60 -41.7948
61 -44.8552 62 -44.6795 63 -39.9734 64 -39.8219 65 -39.8898
66 -39.9631 67 -39.7005 68 -39.8543 69 -42.9328 70 -42.8599
71 -42.9955 72 -43.1237
E-fermi : -5.1979 XC(G=0): -1.0377 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0716 2.00000
2 -24.9832 2.00000
3 -24.4984 2.00000
4 -24.4339 2.00000
5 -24.1522 2.00000
6 -24.0734 2.00000
7 -23.6268 2.00000
8 -23.5356 2.00000
9 -20.5287 2.00000
10 -20.5213 2.00000
11 -20.3291 2.00000
12 -20.3198 2.00000
13 -19.5746 2.00000
14 -19.5109 2.00000
15 -17.2920 2.00000
16 -17.2104 2.00000
17 -16.8030 2.00000
18 -16.6810 2.00000
19 -16.3965 2.00000
20 -16.2508 2.00000
21 -13.6980 2.00000
22 -13.5846 2.00000
23 -13.3537 2.00000
24 -13.2437 2.00000
25 -12.8176 2.00000
26 -12.7753 2.00000
27 -12.5594 2.00000
28 -12.4850 2.00000
29 -12.2966 2.00000
30 -12.1495 2.00000
31 -11.7356 2.00000
32 -11.6303 2.00000
33 -11.4462 2.00000
34 -11.3497 2.00000
35 -11.3288 2.00000
36 -11.2929 2.00000
37 -10.5581 2.00000
38 -10.5244 2.00000
39 -10.2379 2.00000
40 -10.1599 2.00000
41 -10.0091 2.00000
42 -9.9100 2.00000
43 -9.8504 2.00000
44 -9.7749 2.00000
45 -9.6517 2.00000
46 -9.6299 2.00000
47 -9.5392 2.00000
48 -9.5047 2.00000
49 -9.4622 2.00000
50 -9.3629 2.00000
51 -9.2738 2.00000
52 -9.1698 2.00000
53 -9.1401 2.00000
54 -9.0836 2.00000
55 -9.0667 2.00000
56 -8.9365 2.00000
57 -8.7951 2.00000
58 -8.7102 2.00000
59 -8.6379 2.00000
60 -8.6109 2.00000
61 -8.4916 2.00000
62 -8.4547 2.00000
63 -8.2410 2.00000
64 -8.2008 2.00000
65 -8.0979 2.00000
66 -8.0626 2.00000
67 -7.9137 2.00000
68 -7.9099 2.00000
69 -7.8596 2.00000
70 -7.7746 2.00000
71 -7.5497 2.00000
72 -7.4673 2.00000
73 -7.4455 2.00000
74 -7.3380 2.00000
75 -7.2368 2.00000
76 -7.1253 2.00000
77 -7.0671 2.00000
78 -7.0124 2.00000
79 -6.8739 2.00000
80 -6.8530 2.00000
81 -6.7854 2.00000
82 -6.7257 2.00000
83 -6.6916 2.00000
84 -6.5659 2.00000
85 -6.0995 2.00000
86 -6.0394 2.00000
87 -5.9495 2.00000
88 -5.8974 2.00001
89 -5.4013 2.05369
90 -5.3910 2.04236
91 -5.3596 1.98451
92 -5.3378 1.91942
93 -0.8381 -0.00000
94 -0.7512 -0.00000
95 -0.3829 -0.00000
96 -0.3435 -0.00000
97 -0.2086 -0.00000
98 -0.1146 -0.00000
99 -0.0537 -0.00000
100 -0.0256 -0.00000
101 0.1518 0.00000
102 0.2390 0.00000
103 0.2843 0.00000
104 0.3351 0.00000
105 0.3773 0.00000
106 0.3983 0.00000
107 0.5121 0.00000
108 0.5201 0.00000
109 0.5438 0.00000
110 0.6089 0.00000
111 0.6307 0.00000
112 0.6531 0.00000
113 0.6721 0.00000
114 0.7023 0.00000
115 0.7494 0.00000
116 0.7638 0.00000
117 0.7993 0.00000
118 0.8166 0.00000
119 0.8288 0.00000
120 0.8447 0.00000
121 0.9031 0.00000
122 0.9167 0.00000
123 0.9254 0.00000
124 1.0414 0.00000
125 1.0482 0.00000
126 1.0810 0.00000
127 1.0909 0.00000
128 1.1149 0.00000
129 1.1493 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 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -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 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.102 0.205 -0.039 0.015 0.032 -0.007
-3.068 1.327 -0.077 -0.162 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.589 -0.000 -0.005 0.137 -0.003 0.005
0.205 -0.162 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.039 0.036 -0.005 0.002 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5026.47760 3708.39975 5247.34934 612.20324 -447.21904 1359.65350
Hartree 7021.89139 5839.79969 7478.23188 511.03819 -375.39393 1317.24561
E(xc) -723.82945 -724.05081 -723.88466 0.26817 -0.27260 -0.11396
Local -14040.45996-11537.48204-14692.29297 -1115.00510 800.83070 -2679.46178
n-local -65.33757 -63.05612 -64.17072 0.13826 -0.48813 -1.46627
augment 10.97975 10.24773 10.03339 -0.37040 1.48021 -0.00692
Kinetic 2746.09229 2742.05008 2721.36183 -7.55373 20.23881 4.38368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4232032 -11.3289686 -10.6091662 0.7186253 -0.8239913 0.2338579
in kB -2.0335552 -2.0167796 -1.8886406 0.1279295 -0.1466867 0.0416313
external PRESSURE = -1.9796585 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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0.829E+02 -.542E+02 -.917E+02 -.800E+02 0.537E+02 0.906E+02 -.297E+01 0.573E+00 0.109E+01 0.816E-04 0.270E-04 0.130E-03
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-.373E+02 -.616E+02 0.756E+02 0.405E+02 0.686E+02 -.787E+02 -.318E+01 -.684E+01 0.305E+01 0.882E-05 -.380E-04 -.193E-04
0.157E+02 -.454E+01 -.808E+02 -.157E+02 0.364E+01 0.862E+02 0.101E+00 0.893E+00 -.531E+01 0.107E-05 0.912E-05 0.113E-04
0.442E+02 0.260E+02 0.576E+01 -.474E+02 -.297E+02 -.804E+01 0.317E+01 0.372E+01 0.231E+01 0.514E-04 0.134E-04 0.596E-04
0.421E+02 -.636E+02 -.904E+01 -.442E+02 0.683E+02 0.816E+01 0.219E+01 -.474E+01 0.892E+00 0.243E-04 -.124E-04 0.414E-04
0.113E+02 -.816E+02 0.140E+02 -.115E+02 0.865E+02 -.162E+02 0.158E+00 -.492E+01 0.215E+01 -.218E-05 0.103E-04 0.669E-05
0.431E+01 -.352E+02 -.733E+02 -.406E+01 0.358E+02 0.786E+02 -.239E+00 -.578E+00 -.531E+01 -.459E-06 -.636E-05 0.788E-04
0.624E+02 -.142E+02 -.675E+00 -.671E+02 0.119E+02 -.403E+00 0.475E+01 0.231E+01 0.108E+01 -.311E-04 -.262E-04 0.143E-04
-.361E+02 -.881E+02 0.874E+02 0.383E+02 0.945E+02 -.926E+02 -.215E+01 -.627E+01 0.512E+01 0.141E-04 -.153E-04 -.442E-04
-.371E+02 -.887E+02 -.718E+02 0.375E+02 0.944E+02 0.773E+02 -.364E+00 -.584E+01 -.569E+01 -.302E-05 -.289E-04 0.137E-04
-.458E+02 0.149E+02 0.513E+02 0.466E+02 -.151E+02 -.545E+02 -.719E+00 0.158E+00 0.304E+01 0.229E-04 -.100E-04 -.122E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.210E+02 -.243E+01 0.831E+00 -.173E+01 0.114E-04 -.174E-04 -.345E-05
0.379E+02 0.426E+02 -.794E+00 -.406E+02 -.440E+02 0.182E+01 0.264E+01 0.132E+01 -.104E+01 0.145E-05 -.144E-04 0.925E-06
0.736E+01 0.344E+00 0.518E+02 -.794E+01 0.165E+01 -.545E+02 0.536E+00 -.187E+01 0.254E+01 0.205E-04 -.174E-04 -.175E-05
0.386E+02 -.266E+01 -.270E+02 -.408E+02 0.456E+01 0.272E+02 0.231E+01 -.196E+01 -.237E+00 0.423E-05 -.683E-05 0.154E-04
0.186E+02 0.568E+02 -.248E+02 -.197E+02 -.597E+02 0.252E+02 0.108E+01 0.289E+01 -.412E+00 0.107E-04 -.158E-05 -.151E-04
-.259E+02 -.578E+02 -.561E+02 0.271E+02 0.646E+02 0.578E+02 -.116E+01 -.684E+01 -.180E+01 0.908E-06 -.209E-04 -.149E-04
-.742E+02 0.565E+02 -.462E+02 0.794E+02 -.603E+02 0.477E+02 -.546E+01 0.403E+01 -.163E+01 -.114E-04 0.136E-04 -.319E-04
-.696E+02 0.114E+02 0.641E+02 0.744E+02 -.991E+01 -.686E+02 -.507E+01 -.151E+01 0.465E+01 -.317E-04 0.102E-04 0.497E-04
-.344E+02 0.835E+02 -.325E+02 0.364E+02 -.892E+02 0.370E+02 -.198E+01 0.552E+01 -.431E+01 -.146E-04 0.705E-04 -.242E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.593E+02 -.344E+02 0.746E-12 -.128E-12 0.263E-12 -.393E+02 0.593E+02 0.344E+02 0.153E-03 -.251E-02 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15903 10.57972 4.64129 0.058649 -0.012125 0.018884
7.70790 7.96669 3.92776 0.041606 -0.022535 -0.003598
3.80145 9.14968 3.17131 0.013516 -0.003818 0.006644
19.66058 12.74980 7.53813 -0.005086 0.130080 0.029402
16.76798 11.58510 7.59404 -0.086877 0.046712 -0.039895
18.14936 15.49361 7.54039 -0.006886 -0.001027 0.000436
7.77888 9.83061 4.02476 -0.247527 -0.092079 -0.125473
4.75099 10.74118 3.43506 0.026303 0.044274 0.008071
10.52327 10.82083 5.16897 -0.148062 0.091979 0.009921
13.18888 9.51921 5.16360 0.014848 -0.034078 -0.093942
10.95754 8.48043 7.02837 0.042369 -0.074670 0.189654
18.47092 11.47345 6.83820 0.078748 -0.198940 0.129962
19.57560 14.48483 6.86325 0.007086 -0.023914 0.056560
19.38944 8.41610 6.76919 -0.082081 0.126428 0.243914
17.42798 6.39283 5.69617 0.183780 0.011291 0.457098
17.28319 7.28620 8.63067 -0.014797 0.208321 -0.026172
8.14745 10.46234 2.54335 -0.030947 0.084514 -0.088547
8.97665 10.24027 5.07628 0.233633 0.080180 0.143036
5.47292 11.25518 2.01242 0.059363 -0.043590 0.100620
3.69550 11.96243 3.86093 0.045574 -0.008694 -0.035721
18.36196 11.64128 5.19887 -0.056032 -0.109163 -0.043716
19.07932 9.97749 7.19184 -0.038683 0.051676 -0.063904
19.44727 14.26300 5.20894 -0.048859 -0.097047 0.028043
21.00100 15.32280 7.08349 0.006665 0.164308 0.176011
11.56437 9.56963 5.79512 0.059974 -0.029522 -0.035566
10.07194 9.22277 8.31382 -0.124774 -0.014706 -0.132754
13.85255 11.10869 5.24108 -0.027517 0.083740 0.174065
18.03057 7.37351 7.04074 -0.152662 -0.208077 -0.262288
18.34235 7.68601 9.92111 0.349117 -0.184875 0.213009
18.45633 5.12319 5.13107 0.163881 0.234759 -0.321324
5.81044 10.01494 5.52306 0.001683 -0.003281 0.011699
6.39704 11.59803 4.99854 -0.015790 -0.000675 -0.013115
7.39271 10.89287 2.08648 0.055833 -0.064071 0.054639
7.54778 7.49825 4.91018 -0.004515 0.017561 0.012329
8.65907 7.58235 3.52659 -0.018544 -0.001362 0.004299
6.90616 7.63320 3.25160 -0.006859 -0.001617 -0.006176
3.01226 9.28105 2.41649 -0.030125 -0.004612 -0.020759
3.32811 8.79697 4.10081 -0.002660 -0.000297 0.006154
4.47064 8.35087 2.81805 0.001616 -0.004610 0.000632
4.91556 11.72641 1.37652 -0.064568 0.054645 -0.078195
2.84256 11.70811 4.24210 -0.043076 -0.009551 0.015713
11.01782 11.23103 3.82819 0.014190 0.002362 -0.043215
10.48143 11.99833 6.08797 -0.011866 -0.038083 -0.014919
13.90877 8.46771 5.94495 0.008392 -0.018013 0.027895
13.24594 9.16261 3.71171 -0.024339 0.004006 0.030601
10.02138 7.49524 6.42148 -0.032416 -0.027498 -0.021124
12.14591 7.79205 7.61923 -0.067421 0.052603 -0.039555
9.12106 9.54524 8.13235 0.082562 -0.039087 0.024398
10.53530 9.84789 8.96747 0.051480 0.034771 0.039567
14.55167 11.40673 4.56846 0.078600 0.003560 -0.104179
14.00152 11.56874 6.13809 -0.014029 -0.033512 -0.049217
19.54312 12.77880 8.63570 0.018695 0.008235 -0.015393
20.68571 12.39008 7.34279 0.010936 -0.033442 -0.004204
18.75161 12.46895 4.85615 0.045106 0.128730 -0.047805
16.75891 11.40732 8.67926 0.044850 -0.009118 0.001225
16.12140 10.82894 7.12128 -0.010548 0.011111 0.028502
16.32006 12.57549 7.40605 0.015243 -0.047572 0.014508
18.12819 16.50121 7.09651 -0.005947 -0.004963 0.000948
18.21354 15.60839 8.63460 0.010576 -0.007569 -0.022108
17.18475 15.01210 7.31758 0.014856 0.006383 -0.000322
19.69677 15.00273 4.63687 0.031314 0.094731 -0.070707
21.01512 16.01400 7.76958 -0.001407 -0.164049 -0.163091
19.72556 8.31655 5.32632 0.058541 -0.012638 -0.172257
20.56072 8.01229 7.59724 0.032441 -0.019316 -0.016104
16.17859 5.76803 6.20822 -0.062802 -0.016067 -0.014571
17.19281 7.25431 4.52109 -0.039494 0.127796 -0.187486
16.15164 8.26318 8.74175 0.053849 -0.068338 -0.041105
16.78268 5.89782 8.81356 -0.002306 -0.084200 -0.005133
18.51633 8.65846 10.16723 -0.010345 -0.086900 -0.029751
19.15262 7.09932 10.14939 -0.301204 0.250328 -0.093911
19.20322 5.34742 4.46751 -0.195022 -0.059177 0.156769
18.74071 4.36318 5.73785 0.020197 -0.136607 0.132094
-----------------------------------------------------------------------------------
total drift: -0.025359 -0.032792 0.031773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4957300421 eV
energy without entropy= -383.5446949739 energy(sigma->0) = -383.51205169
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.194
6 0.671 1.503 0.017 2.192
7 0.667 0.963 0.337 1.967
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.985 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.968 0.275 1.917
15 0.679 0.981 0.233 1.893
16 0.679 0.980 0.238 1.898
17 1.243 2.950 0.010 4.204
18 1.236 2.973 0.005 4.213
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.952 0.010 4.206
22 1.234 2.974 0.004 4.213
23 1.242 2.955 0.010 4.206
24 1.245 2.940 0.010 4.196
25 0.974 2.198 0.006 3.178
26 0.964 2.231 0.014 3.209
27 0.964 2.237 0.014 3.215
28 0.975 2.191 0.006 3.171
29 0.959 2.239 0.014 3.212
30 0.964 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
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 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.153 0.001 0.000 0.154
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.153 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.159 0.004 0.000 0.163
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 711.215
User time (sec): 641.715
System time (sec): 69.499
Elapsed time (sec): 712.214
Maximum memory used (kb): 1304924.
Average memory used (kb): N/A
Minor page faults: 367120
Major page faults: 0
Voluntary context switches: 12231