iterations/neb0_image03_iter27_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 03:49:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.511 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.73 16 1.76 15 1.76
29 0.609 0.384 0.659- 70 1.01 69 1.01 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.534 0.543 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.49
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.674- 29 1.01
70 0.635 0.355 0.672- 29 1.01
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.380- 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)
0.207730540 0.528225550 0.314042820
0.259627240 0.398017340 0.265302920
0.129451220 0.457025330 0.215285390
0.652586500 0.637672250 0.498595650
0.556165090 0.579911630 0.500389720
0.602571550 0.774722690 0.498469090
0.261642480 0.491191060 0.272235760
0.161046940 0.536697520 0.233058100
0.353120700 0.540464800 0.348399130
0.442149120 0.475885880 0.348777420
0.367439840 0.423342260 0.472777050
0.613126490 0.573867800 0.450838530
0.650178520 0.724313020 0.453725540
0.643325620 0.421157940 0.447101160
0.578434170 0.319661150 0.376616850
0.573161230 0.365517840 0.571346160
0.274164320 0.524101450 0.174266760
0.301611990 0.511495980 0.343062140
0.185528430 0.562550170 0.138768940
0.125724440 0.597835850 0.260136490
0.610518010 0.582138310 0.341202590
0.632870260 0.499086350 0.475024070
0.646052300 0.713416640 0.343234650
0.697774360 0.765688320 0.469448940
0.387818610 0.477518030 0.390038060
0.338290060 0.461080470 0.558157530
0.463895150 0.555762730 0.354577210
0.598022150 0.369040860 0.465487520
0.608664260 0.384462270 0.658704560
0.613327580 0.257074480 0.339261790
0.196092260 0.499638690 0.372506360
0.215573300 0.579085950 0.338133320
0.248703400 0.544471190 0.143612580
0.254468020 0.374985380 0.331116710
0.291352800 0.378995840 0.238524860
0.232860970 0.380994870 0.220553120
0.102943910 0.463263130 0.165232810
0.113898930 0.439325700 0.277479840
0.151837280 0.417178390 0.191699420
0.166998320 0.585666630 0.095633210
0.097312580 0.585447620 0.286081970
0.369518380 0.560506970 0.258541660
0.351953610 0.599347730 0.409485510
0.466278770 0.423593900 0.401519920
0.444318860 0.458406160 0.251994110
0.335998340 0.374175370 0.432419170
0.406937180 0.389054410 0.511957440
0.306690280 0.477590250 0.547133020
0.354282620 0.491574590 0.602096770
0.487107440 0.570472530 0.309092400
0.469588230 0.577891970 0.414586160
0.648395190 0.639137670 0.571664280
0.686651650 0.618957950 0.486131840
0.622995090 0.624342050 0.319201850
0.556189600 0.570138960 0.572528620
0.534364050 0.542692320 0.468517010
0.541570380 0.629766700 0.489121650
0.601795050 0.825139040 0.469067670
0.604611790 0.780262910 0.571411050
0.570489470 0.750578730 0.483322740
0.653888000 0.750894370 0.305244020
0.698090240 0.800705720 0.514057070
0.654834010 0.416118600 0.350449230
0.682528590 0.400803880 0.501988790
0.536630220 0.287829190 0.409611980
0.570238350 0.362622240 0.297200840
0.536062050 0.414949080 0.578130920
0.556161210 0.296116710 0.583507240
0.615039500 0.432962350 0.673566730
0.635499850 0.355372000 0.671830390
0.637992950 0.268130470 0.295028530
0.622915990 0.219188740 0.380492760
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)
0.20773054 0.52822555 0.31404282
0.25962724 0.39801734 0.26530292
0.12945122 0.45702533 0.21528539
0.65258650 0.63767225 0.49859565
0.55616509 0.57991163 0.50038972
0.60257155 0.77472269 0.49846909
0.26164248 0.49119106 0.27223576
0.16104694 0.53669752 0.23305810
0.35312070 0.54046480 0.34839913
0.44214912 0.47588588 0.34877742
0.36743984 0.42334226 0.47277705
0.61312649 0.57386780 0.45083853
0.65017852 0.72431302 0.45372554
0.64332562 0.42115794 0.44710116
0.57843417 0.31966115 0.37661685
0.57316123 0.36551784 0.57134616
0.27416432 0.52410145 0.17426676
0.30161199 0.51149598 0.34306214
0.18552843 0.56255017 0.13876894
0.12572444 0.59783585 0.26013649
0.61051801 0.58213831 0.34120259
0.63287026 0.49908635 0.47502407
0.64605230 0.71341664 0.34323465
0.69777436 0.76568832 0.46944894
0.38781861 0.47751803 0.39003806
0.33829006 0.46108047 0.55815753
0.46389515 0.55576273 0.35457721
0.59802215 0.36904086 0.46548752
0.60866426 0.38446227 0.65870456
0.61332758 0.25707448 0.33926179
0.19609226 0.49963869 0.37250636
0.21557330 0.57908595 0.33813332
0.24870340 0.54447119 0.14361258
0.25446802 0.37498538 0.33111671
0.29135280 0.37899584 0.23852486
0.23286097 0.38099487 0.22055312
0.10294391 0.46326313 0.16523281
0.11389893 0.43932570 0.27747984
0.15183728 0.41717839 0.19169942
0.16699832 0.58566663 0.09563321
0.09731258 0.58544762 0.28608197
0.36951838 0.56050697 0.25854166
0.35195361 0.59934773 0.40948551
0.46627877 0.42359390 0.40151992
0.44431886 0.45840616 0.25199411
0.33599834 0.37417537 0.43241917
0.40693718 0.38905441 0.51195744
0.30669028 0.47759025 0.54713302
0.35428262 0.49157459 0.60209677
0.48710744 0.57047253 0.30909240
0.46958823 0.57789197 0.41458616
0.64839519 0.63913767 0.57166428
0.68665165 0.61895795 0.48613184
0.62299509 0.62434205 0.31920185
0.55618960 0.57013896 0.57252862
0.53436405 0.54269232 0.46851701
0.54157038 0.62976670 0.48912165
0.60179505 0.82513904 0.46906767
0.60461179 0.78026291 0.57141105
0.57048947 0.75057873 0.48332274
0.65388800 0.75089437 0.30524402
0.69809024 0.80070572 0.51405707
0.65483401 0.41611860 0.35044923
0.68252859 0.40080388 0.50198879
0.53663022 0.28782919 0.40961198
0.57023835 0.36262224 0.29720084
0.53606205 0.41494908 0.57813092
0.55616121 0.29611671 0.58350724
0.61503950 0.43296235 0.67356673
0.63549985 0.35537200 0.67183039
0.63799295 0.26813047 0.29502853
0.62291599 0.21918874 0.38049276
position of ions in cartesian coordinates (Angst):
6.23191620 10.56451100 4.71064230
7.78881720 7.96034680 3.97954380
3.88353660 9.14050660 3.22928085
19.57759500 12.75344500 7.47893475
16.68495270 11.59823260 7.50584580
18.07714650 15.49445380 7.47703635
7.84927440 9.82382120 4.08353640
4.83140820 10.73395040 3.49587150
10.59362100 10.80929600 5.22598695
13.26447360 9.51771760 5.23166130
11.02319520 8.46684520 7.09165575
18.39379470 11.47735600 6.76257795
19.50535560 14.48626040 6.80588310
19.29976860 8.42315880 6.70651740
17.35302510 6.39322300 5.64925275
17.19483690 7.31035680 8.57019240
8.22492960 10.48202900 2.61400140
9.04835970 10.22991960 5.14593210
5.56585290 11.25100340 2.08153410
3.77173320 11.95671700 3.90204735
18.31554030 11.64276620 5.11803885
18.98610780 9.98172700 7.12536105
19.38156900 14.26833280 5.14851975
20.93323080 15.31376640 7.04173410
11.63455830 9.55036060 5.85057090
10.14870180 9.22160940 8.37236295
13.91685450 11.11525460 5.31865815
17.94066450 7.38081720 6.98231280
18.25992780 7.68924540 9.88056840
18.39982740 5.14148960 5.08892685
5.88276780 9.99277380 5.58759540
6.46719900 11.58171900 5.07199980
7.46110200 10.88942380 2.15418870
7.63404060 7.49970760 4.96675065
8.74058400 7.57991680 3.57787290
6.98582910 7.61989740 3.30829680
3.08831730 9.26526260 2.47849215
3.41696790 8.78651400 4.16219760
4.55511840 8.34356780 2.87549130
5.00994960 11.71333260 1.43449815
2.91937740 11.70895240 4.29122955
11.08555140 11.21013940 3.87812490
10.55860830 11.98695460 6.14228265
13.98836310 8.47187800 6.02279880
13.32956580 9.16812320 3.77991165
10.07995020 7.48350740 6.48628755
12.20811540 7.78108820 7.67936160
9.20070840 9.55180500 8.20699530
10.62847860 9.83149180 9.03145155
14.61322320 11.40945060 4.63638600
14.08764690 11.55783940 6.21879240
19.45185570 12.78275340 8.57496420
20.59954950 12.37915900 7.29197760
18.68985270 12.48684100 4.78802775
16.68568800 11.40277920 8.58792930
16.03092150 10.85384640 7.02775515
16.24711140 12.59533400 7.33682475
18.05385150 16.50278080 7.03601505
18.13835370 15.60525820 8.57116575
17.11468410 15.01157460 7.24984110
19.61664000 15.01788740 4.57866030
20.94270720 16.01411440 7.71085605
19.64502030 8.32237200 5.25673845
20.47585770 8.01607760 7.52983185
16.09890660 5.75658380 6.14417970
17.10715050 7.25244480 4.45801260
16.08186150 8.29898160 8.67196380
16.68483630 5.92233420 8.75260860
18.45118500 8.65924700 10.10350095
19.06499550 7.10744000 10.07745585
19.13978850 5.36260940 4.42542795
18.68747970 4.38377480 5.70739140
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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) : 0.1448820E+04 (-0.4419495E+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 = 14192.25279285
-Hartree energ DENC = -19710.48953538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84436088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00142956
eigenvalues EBANDS = -1102.63918218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.81981790 eV
energy without entropy = 1448.81838834 energy(sigma->0) = 1448.81934138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224141E+04 (-0.1148308E+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 = 14192.25279285
-Hartree energ DENC = -19710.48953538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84436088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03763363
eigenvalues EBANDS = -2326.81646382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.67874033 eV
energy without entropy = 224.64110670 energy(sigma->0) = 224.66619579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871688E+03 (-0.5835964E+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 = 14192.25279285
-Hartree energ DENC = -19710.48953538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84436088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02664157
eigenvalues EBANDS = -2913.97431010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.49009801 eV
energy without entropy = -362.51673958 energy(sigma->0) = -362.49897853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7090502E+02 (-0.7067552E+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 = 14192.25279285
-Hartree energ DENC = -19710.48953538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84436088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943866
eigenvalues EBANDS = -2984.89212678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39511760 eV
energy without entropy = -433.43455625 energy(sigma->0) = -433.40826381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1589988E+01 (-0.1587283E+01)
number of electron 184.0000020 magnetization
augmentation part 8.2860889 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -19710.48953538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84436088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03957307
eigenvalues EBANDS = -2986.48224886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98510526 eV
energy without entropy = -435.02467834 energy(sigma->0) = -434.99829629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593640E+02 (-0.1479336E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3930847 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20139.02859047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14502124
PAW double counting = 10120.52072656 -9975.02820582
entropy T*S EENTRO = 0.05392870
eigenvalues EBANDS = -2532.20608296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04870431 eV
energy without entropy = -389.10263301 energy(sigma->0) = -389.06668054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444465E+01 (-0.1371312E+01)
number of electron 184.0000018 magnetization
augmentation part 6.0994457 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
1.2853 1.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20282.04382298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35245772
PAW double counting = 15015.18925487 -14870.41821434
entropy T*S EENTRO = 0.03526566
eigenvalues EBANDS = -2393.21367917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60423980 eV
energy without entropy = -385.63950546 energy(sigma->0) = -385.61599502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471636E+01 (-0.2083031E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1938019 magnetization
Broyden mixing:
rms(total) = 0.43280E+00 rms(broyden)= 0.43275E+00
rms(prec ) = 0.45186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2601 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20354.68757363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30880548
PAW double counting = 17214.44262380 -17069.87944120
entropy T*S EENTRO = 0.04716151
eigenvalues EBANDS = -2322.85867793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13260353 eV
energy without entropy = -384.17976504 energy(sigma->0) = -384.14832404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5644773E+00 (-0.6465859E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1695954 magnetization
Broyden mixing:
rms(total) = 0.12155E+00 rms(broyden)= 0.12134E+00
rms(prec ) = 0.14184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
2.3234 1.0617 1.0617 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20437.46937899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46140940
PAW double counting = 18891.98663414 -18747.72479972
entropy T*S EENTRO = 0.04820790
eigenvalues EBANDS = -2243.36469737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56812620 eV
energy without entropy = -383.61633410 energy(sigma->0) = -383.58419550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5185933E-01 (-0.4363723E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1581923 magnetization
Broyden mixing:
rms(total) = 0.10903E+00 rms(broyden)= 0.10879E+00
rms(prec ) = 0.12643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.2735 1.2646 0.9892 0.9892 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20455.94798079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01688738
PAW double counting = 18994.69489018 -18850.41730087
entropy T*S EENTRO = 0.04975127
eigenvalues EBANDS = -2225.40701248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51626687 eV
energy without entropy = -383.56601814 energy(sigma->0) = -383.53285063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2170461E-01 (-0.2788904E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1586542 magnetization
Broyden mixing:
rms(total) = 0.10886E+00 rms(broyden)= 0.10859E+00
rms(prec ) = 0.12521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
2.2667 1.3385 1.0071 1.0071 0.4536 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20466.20508798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17005780
PAW double counting = 18974.90700984 -18830.58557169
entropy T*S EENTRO = 0.05740674
eigenvalues EBANDS = -2215.33287541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49456226 eV
energy without entropy = -383.55196900 energy(sigma->0) = -383.51369784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2315612E-01 (-0.1221888E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1554514 magnetization
Broyden mixing:
rms(total) = 0.60452E-01 rms(broyden)= 0.60172E-01
rms(prec ) = 0.75548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.0005 2.0005 1.0981 1.0981 0.7840 0.3522 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20472.52613369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29746602
PAW double counting = 18979.33443643 -18834.99504974
entropy T*S EENTRO = 0.04984986
eigenvalues EBANDS = -2209.12647347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47140614 eV
energy without entropy = -383.52125600 energy(sigma->0) = -383.48802276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1821169E-01 (-0.1538762E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1554635 magnetization
Broyden mixing:
rms(total) = 0.36918E-01 rms(broyden)= 0.36879E-01
rms(prec ) = 0.51437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.5108 2.5108 1.1109 1.1109 0.9328 0.7348 0.3589 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20488.29704563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55625952
PAW double counting = 18968.33477674 -18823.94462410
entropy T*S EENTRO = 0.05020654
eigenvalues EBANDS = -2193.64726596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45319445 eV
energy without entropy = -383.50340099 energy(sigma->0) = -383.46992996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1177523E-01 (-0.2726536E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1521113 magnetization
Broyden mixing:
rms(total) = 0.33617E-01 rms(broyden)= 0.33514E-01
rms(prec ) = 0.42715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
2.5824 2.5824 1.0636 1.0636 0.9659 0.9659 0.3855 0.3855 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20510.30288216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92163329
PAW double counting = 18957.56461476 -18813.12793050
entropy T*S EENTRO = 0.04830760
eigenvalues EBANDS = -2172.03966064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44141922 eV
energy without entropy = -383.48972682 energy(sigma->0) = -383.45752175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1941646E-02 (-0.1775868E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1501521 magnetization
Broyden mixing:
rms(total) = 0.21490E-01 rms(broyden)= 0.21364E-01
rms(prec ) = 0.29808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
3.0698 2.5489 1.1319 1.1319 1.0245 0.8569 0.8569 0.3779 0.3779 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20515.88418028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99084460
PAW double counting = 18947.40619526 -18802.96608811
entropy T*S EENTRO = 0.05030992
eigenvalues EBANDS = -2166.53494069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44336087 eV
energy without entropy = -383.49367079 energy(sigma->0) = -383.46013084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4745338E-02 (-0.5890838E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1493565 magnetization
Broyden mixing:
rms(total) = 0.12310E-01 rms(broyden)= 0.12279E-01
rms(prec ) = 0.18901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
3.5280 2.4688 1.5129 1.1655 1.1655 0.8925 0.8925 0.9045 0.3741 0.3741
0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20526.18216681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10413096
PAW double counting = 18928.77427219 -18784.31836589
entropy T*S EENTRO = 0.04912895
eigenvalues EBANDS = -2156.36960404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44810620 eV
energy without entropy = -383.49723515 energy(sigma->0) = -383.46448252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1217890E-01 (-0.4080584E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1485994 magnetization
Broyden mixing:
rms(total) = 0.82896E-02 rms(broyden)= 0.82800E-02
rms(prec ) = 0.12290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
4.6693 2.5426 2.2000 1.2509 1.0781 1.0781 0.9183 0.8662 0.8662 0.3737
0.3737 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20536.24761998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18685362
PAW double counting = 18915.36321413 -18770.90317501
entropy T*S EENTRO = 0.04968598
eigenvalues EBANDS = -2146.40374229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46028511 eV
energy without entropy = -383.50997109 energy(sigma->0) = -383.47684710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1203985E-01 (-0.3204749E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1487155 magnetization
Broyden mixing:
rms(total) = 0.57102E-02 rms(broyden)= 0.56936E-02
rms(prec ) = 0.74211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
5.5129 2.5584 2.4146 1.2481 1.1325 1.1325 0.9173 0.9173 0.8212 0.7984
0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20544.46013825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22266000
PAW double counting = 18900.14560196 -18755.68092899
entropy T*S EENTRO = 0.04940731
eigenvalues EBANDS = -2138.24342543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47232496 eV
energy without entropy = -383.52173227 energy(sigma->0) = -383.48879406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6796410E-02 (-0.1169625E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1489630 magnetization
Broyden mixing:
rms(total) = 0.59321E-02 rms(broyden)= 0.59247E-02
rms(prec ) = 0.68945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
5.4994 2.5043 2.5043 1.1534 1.1534 1.1032 1.0060 1.0060 0.7917 0.7917
0.7610 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20546.75171007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22767964
PAW double counting = 18902.25794595 -18757.79298591
entropy T*S EENTRO = 0.04968740
eigenvalues EBANDS = -2135.96423682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47912137 eV
energy without entropy = -383.52880877 energy(sigma->0) = -383.49568384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3799495E-02 (-0.2068843E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1483576 magnetization
Broyden mixing:
rms(total) = 0.51504E-02 rms(broyden)= 0.51424E-02
rms(prec ) = 0.61357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
6.1138 2.9770 2.4038 1.5673 1.3422 1.3422 0.9112 0.9112 0.9331 0.9331
0.8144 0.8144 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20547.22411522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22724073
PAW double counting = 18908.33174843 -18763.86799628
entropy T*S EENTRO = 0.04979107
eigenvalues EBANDS = -2135.49408804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48292086 eV
energy without entropy = -383.53271194 energy(sigma->0) = -383.49951789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8311577E-02 (-0.6235943E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1483442 magnetization
Broyden mixing:
rms(total) = 0.19961E-02 rms(broyden)= 0.19887E-02
rms(prec ) = 0.25410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
7.0209 3.3538 2.2937 2.2937 1.1994 1.1994 0.8106 0.8106 0.9689 0.9689
0.9339 0.9339 0.8409 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20548.49412859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21300269
PAW double counting = 18916.86383190 -18772.39934343
entropy T*S EENTRO = 0.04955081
eigenvalues EBANDS = -2134.21864426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49123244 eV
energy without entropy = -383.54078325 energy(sigma->0) = -383.50774938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2836545E-02 (-0.1320727E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1483098 magnetization
Broyden mixing:
rms(total) = 0.21488E-02 rms(broyden)= 0.21473E-02
rms(prec ) = 0.24397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
7.2479 3.5435 2.3639 2.3639 1.2382 1.2382 0.9308 0.9308 1.1080 1.1080
0.8704 0.8704 0.8436 0.8436 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20548.97683282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20957111
PAW double counting = 18918.69046232 -18774.22531525
entropy T*S EENTRO = 0.04951836
eigenvalues EBANDS = -2133.73597115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49406899 eV
energy without entropy = -383.54358734 energy(sigma->0) = -383.51057511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1851803E-02 (-0.9694330E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1482945 magnetization
Broyden mixing:
rms(total) = 0.95573E-03 rms(broyden)= 0.95293E-03
rms(prec ) = 0.11967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
7.4435 3.8145 2.3823 2.3823 1.4764 1.4764 1.1277 1.1277 0.8743 0.8743
1.0665 0.8623 0.8623 0.8423 0.8423 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.08747680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20556347
PAW double counting = 18917.01935065 -18772.55389581
entropy T*S EENTRO = 0.04958212
eigenvalues EBANDS = -2133.62354285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49592079 eV
energy without entropy = -383.54550291 energy(sigma->0) = -383.51244816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9173351E-03 (-0.3779540E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1482850 magnetization
Broyden mixing:
rms(total) = 0.10237E-02 rms(broyden)= 0.10224E-02
rms(prec ) = 0.11844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
7.6835 4.2295 2.4274 2.4274 1.4556 1.4556 1.1450 1.1450 1.1193 0.9437
0.9437 0.9147 0.9147 0.8529 0.8196 0.8196 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.16948458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20424023
PAW double counting = 18916.03619222 -18771.57099500
entropy T*S EENTRO = 0.04956458
eigenvalues EBANDS = -2133.54085401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49683812 eV
energy without entropy = -383.54640271 energy(sigma->0) = -383.51335965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6164660E-03 (-0.1832321E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1482883 magnetization
Broyden mixing:
rms(total) = 0.55588E-03 rms(broyden)= 0.55483E-03
rms(prec ) = 0.67254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
7.9937 4.7749 2.5481 2.5481 1.8362 1.3214 1.3214 1.2127 1.2127 0.8868
0.8868 0.9532 0.9532 0.8777 0.8777 0.8249 0.8249 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.22760926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20312731
PAW double counting = 18915.99422277 -18771.52907630
entropy T*S EENTRO = 0.04953853
eigenvalues EBANDS = -2133.48215608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49745459 eV
energy without entropy = -383.54699312 energy(sigma->0) = -383.51396743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3821173E-03 (-0.1871840E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1483112 magnetization
Broyden mixing:
rms(total) = 0.30065E-03 rms(broyden)= 0.29990E-03
rms(prec ) = 0.38896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
8.2987 5.1103 2.7221 2.6042 1.9058 1.3097 1.3097 1.2298 1.2298 0.8834
0.8834 0.9868 0.9868 0.9263 0.9263 0.8868 0.8207 0.8207 0.3737 0.3737
0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.27914139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20297983
PAW double counting = 18915.96225158 -18771.49705712
entropy T*S EENTRO = 0.04954536
eigenvalues EBANDS = -2133.43091342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49783671 eV
energy without entropy = -383.54738207 energy(sigma->0) = -383.51435183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1768376E-03 (-0.4547531E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1483058 magnetization
Broyden mixing:
rms(total) = 0.21436E-03 rms(broyden)= 0.21414E-03
rms(prec ) = 0.27878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
8.4405 5.4125 2.9832 2.4688 1.9833 1.2914 1.2914 1.3501 1.3501 0.8893
0.8893 1.1080 1.0065 1.0065 0.9694 0.9694 0.8894 0.8296 0.8296 0.3737
0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.30627380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20314587
PAW double counting = 18915.68792048 -18771.22273446
entropy T*S EENTRO = 0.04955609
eigenvalues EBANDS = -2133.40412618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49801355 eV
energy without entropy = -383.54756964 energy(sigma->0) = -383.51453224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1220755E-03 (-0.3821386E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1482927 magnetization
Broyden mixing:
rms(total) = 0.14415E-03 rms(broyden)= 0.14400E-03
rms(prec ) = 0.18792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
8.5345 5.7635 3.2471 2.5263 2.1256 1.5810 1.2515 1.2515 1.3662 1.3662
0.8890 0.8890 1.0751 1.0751 0.9897 0.9897 0.8665 0.8665 0.8211 0.8211
0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.32753183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20333733
PAW double counting = 18915.61426942 -18771.14913071
entropy T*S EENTRO = 0.04955687
eigenvalues EBANDS = -2133.38313514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49813562 eV
energy without entropy = -383.54769249 energy(sigma->0) = -383.51465458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7810233E-04 (-0.2434303E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1482882 magnetization
Broyden mixing:
rms(total) = 0.12538E-03 rms(broyden)= 0.12526E-03
rms(prec ) = 0.14788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
8.6715 6.1469 3.7985 2.5222 2.5222 1.7211 1.2779 1.2779 1.4033 1.4033
1.2117 0.8886 0.8886 1.0625 1.0625 0.9633 0.9633 0.8858 0.8858 0.8216
0.8216 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.33968592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20328901
PAW double counting = 18915.59794221 -18771.13282898
entropy T*S EENTRO = 0.04955805
eigenvalues EBANDS = -2133.37098654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49821372 eV
energy without entropy = -383.54777178 energy(sigma->0) = -383.51473307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3635528E-04 (-0.1677501E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1482906 magnetization
Broyden mixing:
rms(total) = 0.60458E-04 rms(broyden)= 0.60159E-04
rms(prec ) = 0.73813E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7815
8.7531 6.4395 4.1130 2.6072 2.5578 1.7568 1.7568 1.2641 1.2641 1.3021
1.3021 0.8878 0.8878 1.1914 0.9880 0.9880 1.0038 1.0038 0.8211 0.8211
0.8750 0.8750 0.3737 0.3737 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.35125934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20336922
PAW double counting = 18915.70622270 -18771.24110745
entropy T*S EENTRO = 0.04955047
eigenvalues EBANDS = -2133.35952413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49825008 eV
energy without entropy = -383.54780055 energy(sigma->0) = -383.51476690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1371564E-04 (-0.7241987E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1482929 magnetization
Broyden mixing:
rms(total) = 0.49426E-04 rms(broyden)= 0.49384E-04
rms(prec ) = 0.57053E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
8.7786 6.8247 4.4859 2.8088 2.4655 1.7275 1.7275 1.2783 1.2783 1.4501
1.4501 1.3825 0.3737 0.3737 0.3311 0.8883 0.8883 1.0704 1.0704 0.9821
0.9821 0.8219 0.8219 0.8973 0.8973 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.35252884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20329166
PAW double counting = 18915.70270641 -18771.23757790
entropy T*S EENTRO = 0.04955202
eigenvalues EBANDS = -2133.35820558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49826379 eV
energy without entropy = -383.54781582 energy(sigma->0) = -383.51478114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8008436E-05 (-0.3930716E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1482929 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.25279285
-Hartree energ DENC = -20549.35382558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20326044
PAW double counting = 18915.70624984 -18771.24111106
entropy T*S EENTRO = 0.04955401
eigenvalues EBANDS = -2133.35689790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49827180 eV
energy without entropy = -383.54782581 energy(sigma->0) = -383.51478981
--------------------------------------------------------------------------------------------------------
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 -57.5809 2 -57.4189 3 -57.9653 4 -57.6511 5 -57.5698
6 -58.0325 7 -93.0618 8 -93.5189 9 -93.0570 10 -92.7919
11 -92.7715 12 -93.1798 13 -93.5821 14 -93.1306 15 -92.8330
16 -92.8069 17 -79.3641 18 -79.7119 19 -80.4294 20 -80.2404
21 -79.5211 22 -79.8032 23 -80.5054 24 -80.3006 25 -71.9799
26 -72.2255 27 -72.2477 28 -71.9409 29 -72.1585 30 -72.3295
31 -41.6997 32 -41.6034 33 -43.4089 34 -41.2156 35 -41.1704
36 -41.2774 37 -41.7637 38 -41.7974 39 -41.7309 40 -44.7523
41 -44.6829 42 -39.7551 43 -39.7327 44 -39.6999 45 -39.7614
46 -39.7187 47 -39.7985 48 -42.9224 49 -42.9330 50 -42.9057
51 -42.9651 52 -41.7719 53 -41.6855 54 -43.5544 55 -41.3918
56 -41.3302 57 -41.4692 58 -41.8268 59 -41.8565 60 -41.8037
61 -44.8258 62 -44.7473 63 -39.9288 64 -39.8261 65 -39.8549
66 -39.8422 67 -39.7546 68 -39.8284 69 -42.9409 70 -42.9583
71 -43.0307 72 -43.0374
E-fermi : -5.1872 XC(G=0): -1.0344 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -25.0038 2.00000
3 -24.5204 2.00000
4 -24.4461 2.00000
5 -24.1601 2.00000
6 -24.0595 2.00000
7 -23.6504 2.00000
8 -23.5275 2.00000
9 -20.5180 2.00000
10 -20.5138 2.00000
11 -20.3337 2.00000
12 -20.3228 2.00000
13 -19.5555 2.00000
14 -19.5405 2.00000
15 -17.3042 2.00000
16 -17.2251 2.00000
17 -16.8144 2.00000
18 -16.6970 2.00000
19 -16.4076 2.00000
20 -16.2722 2.00000
21 -13.7156 2.00000
22 -13.5898 2.00000
23 -13.3723 2.00000
24 -13.2290 2.00000
25 -12.8088 2.00000
26 -12.7680 2.00000
27 -12.5661 2.00000
28 -12.5077 2.00000
29 -12.2743 2.00000
30 -12.1339 2.00000
31 -11.7097 2.00000
32 -11.6227 2.00000
33 -11.4375 2.00000
34 -11.3529 2.00000
35 -11.3427 2.00000
36 -11.3044 2.00000
37 -10.5608 2.00000
38 -10.5175 2.00000
39 -10.2511 2.00000
40 -10.1735 2.00000
41 -10.0169 2.00000
42 -9.9214 2.00000
43 -9.8605 2.00000
44 -9.7813 2.00000
45 -9.6599 2.00000
46 -9.6389 2.00000
47 -9.5503 2.00000
48 -9.5018 2.00000
49 -9.4524 2.00000
50 -9.3851 2.00000
51 -9.2827 2.00000
52 -9.1837 2.00000
53 -9.1537 2.00000
54 -9.0972 2.00000
55 -9.0791 2.00000
56 -8.9423 2.00000
57 -8.8072 2.00000
58 -8.7151 2.00000
59 -8.6409 2.00000
60 -8.6296 2.00000
61 -8.4782 2.00000
62 -8.4441 2.00000
63 -8.2278 2.00000
64 -8.1874 2.00000
65 -8.1071 2.00000
66 -8.0689 2.00000
67 -7.9300 2.00000
68 -7.9220 2.00000
69 -7.8641 2.00000
70 -7.7878 2.00000
71 -7.5455 2.00000
72 -7.4649 2.00000
73 -7.4409 2.00000
74 -7.3478 2.00000
75 -7.2059 2.00000
76 -7.1145 2.00000
77 -7.0700 2.00000
78 -7.0336 2.00000
79 -6.8801 2.00000
80 -6.8513 2.00000
81 -6.7768 2.00000
82 -6.7289 2.00000
83 -6.7114 2.00000
84 -6.5629 2.00000
85 -6.0999 2.00000
86 -6.0476 2.00000
87 -5.9497 2.00000
88 -5.8940 2.00001
89 -5.3969 2.05890
90 -5.3821 2.04454
91 -5.3509 1.98915
92 -5.3238 1.90741
93 -0.8354 -0.00000
94 -0.7621 -0.00000
95 -0.3744 -0.00000
96 -0.3265 -0.00000
97 -0.2015 -0.00000
98 -0.1096 -0.00000
99 -0.0497 -0.00000
100 -0.0277 -0.00000
101 0.1468 0.00000
102 0.2459 0.00000
103 0.2850 0.00000
104 0.3398 0.00000
105 0.3800 0.00000
106 0.4064 0.00000
107 0.5181 0.00000
108 0.5282 0.00000
109 0.5514 0.00000
110 0.6097 0.00000
111 0.6413 0.00000
112 0.6636 0.00000
113 0.6770 0.00000
114 0.7028 0.00000
115 0.7522 0.00000
116 0.7735 0.00000
117 0.8024 0.00000
118 0.8191 0.00000
119 0.8349 0.00000
120 0.8508 0.00000
121 0.9065 0.00000
122 0.9230 0.00000
123 0.9264 0.00000
124 1.0461 0.00000
125 1.0554 0.00000
126 1.0839 0.00000
127 1.0951 0.00000
128 1.1158 0.00000
129 1.1594 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.071 1.328 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.077 1.590 -0.001 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5019.93715 3841.52451 5330.77829 625.44973 -454.57943 1358.28721
Hartree 7004.93447 5972.60500 7571.81736 527.55196 -382.03418 1313.08014
E(xc) -723.82825 -724.09157 -723.89676 0.27531 -0.29286 -0.07478
Local -14016.43648-11802.96292-14869.95831 -1145.47015 814.95560 -2673.53988
n-local -65.41097 -63.00203 -64.69556 -0.09294 -0.37608 -1.61952
augment 10.96507 10.19882 10.07607 -0.34456 1.46840 -0.03482
Kinetic 2746.19506 2742.06998 2721.74463 -7.25723 20.77975 3.87954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8812052 -10.8954678 -11.3715289 0.1121241 -0.0788106 -0.0221105
in kB -1.9370689 -1.9396079 -2.0243562 0.0199603 -0.0140298 -0.0039361
external PRESSURE = -1.9670110 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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0.552E+02 0.183E+03 0.274E+02 -.549E+02 -.180E+03 -.271E+02 -.303E+00 -.303E+01 -.275E+00 0.573E-04 -.647E-06 0.535E-04
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0.777E+02 -.575E+02 -.918E+02 -.748E+02 0.569E+02 0.906E+02 -.286E+01 0.606E+00 0.122E+01 -.141E-04 0.748E-04 0.363E-04
0.540E+02 -.149E+03 -.631E+02 -.518E+02 0.147E+03 0.618E+02 -.221E+01 0.167E+01 0.124E+01 -.149E-04 -.414E-04 0.690E-04
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0.254E+01 0.677E+02 0.277E+02 0.707E+00 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.250E-04 -.179E-04 -.767E-05
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0.256E+02 0.598E+02 -.154E+01 -.276E+02 -.619E+02 0.293E+00 0.194E+01 0.205E+01 0.125E+01 0.126E-04 0.475E-04 0.311E-04
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0.857E+02 -.192E+02 -.260E+02 -.925E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.113E+01 0.137E-03 -.437E-04 0.175E-04
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0.146E+02 -.421E+01 -.813E+02 -.146E+02 0.323E+01 0.866E+02 0.491E-01 0.984E+00 -.530E+01 -.147E-04 0.234E-04 0.724E-05
0.416E+02 0.251E+02 0.523E+01 -.448E+02 -.288E+02 -.756E+01 0.322E+01 0.368E+01 0.235E+01 -.390E-06 0.192E-04 0.176E-04
0.405E+02 -.651E+02 -.102E+02 -.426E+02 0.699E+02 0.936E+01 0.214E+01 -.479E+01 0.800E+00 -.289E-05 0.321E-05 0.160E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 -.444E-05 0.177E-05 0.470E-05
0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.227E+00 -.559E+00 -.532E+01 -.357E-05 -.602E-05 0.552E-04
0.620E+02 -.147E+02 -.424E+00 -.668E+02 0.124E+02 -.678E+00 0.474E+01 0.232E+01 0.110E+01 -.268E-04 -.201E-04 0.835E-05
-.350E+02 -.890E+02 0.867E+02 0.370E+02 0.952E+02 -.918E+02 -.200E+01 -.628E+01 0.504E+01 0.604E-05 -.128E-04 -.285E-04
-.371E+02 -.903E+02 -.711E+02 0.374E+02 0.964E+02 0.768E+02 -.331E+00 -.606E+01 -.569E+01 -.572E-05 -.175E-04 0.167E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.728E+00 0.156E+00 0.299E+01 0.344E-04 0.136E-04 -.197E-04
-.711E+02 0.256E+02 -.192E+02 0.735E+02 -.264E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 0.416E-04 0.166E-06 -.150E-04
0.374E+02 0.436E+02 -.259E+00 -.400E+02 -.449E+02 0.125E+01 0.263E+01 0.133E+01 -.985E+00 -.413E-04 -.143E-04 -.609E-05
0.706E+01 0.125E+01 0.522E+02 -.760E+01 0.556E+00 -.547E+02 0.542E+00 -.179E+01 0.249E+01 -.130E-04 0.675E-05 -.213E-04
0.374E+02 -.280E+01 -.277E+02 -.397E+02 0.482E+01 0.280E+02 0.231E+01 -.202E+01 -.214E+00 -.458E-04 0.146E-04 -.447E-06
0.185E+02 0.570E+02 -.251E+02 -.196E+02 -.599E+02 0.255E+02 0.109E+01 0.287E+01 -.408E+00 -.271E-04 -.268E-04 -.109E-04
-.279E+02 -.582E+02 -.551E+02 0.292E+02 0.653E+02 0.568E+02 -.130E+01 -.695E+01 -.168E+01 0.186E-04 0.838E-04 0.149E-04
-.757E+02 0.576E+02 -.449E+02 0.816E+02 -.619E+02 0.464E+02 -.574E+01 0.422E+01 -.150E+01 0.737E-04 -.429E-04 0.238E-05
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.514E+01 -.153E+01 0.476E+01 0.317E-04 0.198E-04 -.157E-04
-.350E+02 0.831E+02 -.329E+02 0.369E+02 -.884E+02 0.371E+02 -.194E+01 0.536E+01 -.428E+01 0.985E-05 -.111E-04 0.205E-04
-----------------------------------------------------------------------------------------------
0.396E+02 -.590E+02 -.325E+02 0.142E-12 -.270E-12 0.441E-12 -.396E+02 0.590E+02 0.326E+02 -.236E-03 -.772E-03 0.843E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23192 10.56451 4.71064 0.004768 0.002039 -0.008646
7.78882 7.96035 3.97954 0.006566 -0.004010 0.005262
3.88354 9.14051 3.22928 0.005645 0.001502 0.002055
19.57759 12.75345 7.47893 0.005177 0.016503 0.001282
16.68495 11.59823 7.50585 -0.005698 0.021202 -0.006513
18.07715 15.49445 7.47704 -0.002801 0.000311 -0.004277
7.84927 9.82382 4.08354 -0.031659 -0.010006 -0.021897
4.83141 10.73395 3.49587 -0.007205 0.003865 -0.000631
10.59362 10.80930 5.22599 -0.029465 0.010313 0.001189
13.26447 9.51772 5.23166 0.008668 -0.014718 -0.020087
11.02320 8.46685 7.09166 0.009173 -0.027399 -0.006232
18.39379 11.47736 6.76258 0.018531 -0.035490 0.025820
19.50536 14.48626 6.80588 0.008556 -0.014881 0.002109
19.29977 8.42316 6.70652 0.027966 0.026225 0.072666
17.35303 6.39322 5.64925 -0.018209 0.096431 0.094722
17.19484 7.31036 8.57019 0.171350 0.080415 0.258245
8.22493 10.48203 2.61400 0.005985 -0.014205 -0.001729
9.04836 10.22992 5.14593 0.054564 0.020521 0.018592
5.56585 11.25100 2.08153 0.000825 0.001266 0.000003
3.77173 11.95672 3.90205 0.000139 -0.001424 0.004226
18.31554 11.64277 5.11804 -0.010661 0.005016 -0.002085
18.98611 9.98173 7.12536 -0.000929 0.024541 -0.016289
19.38157 14.26833 5.14852 0.006024 0.011239 -0.004088
20.93323 15.31377 7.04173 0.003070 -0.003949 -0.012217
11.63456 9.55036 5.85057 0.001975 0.015851 -0.015376
10.14870 9.22161 8.37236 0.007312 0.016323 0.021751
13.91685 11.11525 5.31866 -0.010997 -0.010910 -0.019702
17.94066 7.38082 6.98231 -0.033442 -0.075729 -0.163282
18.25993 7.68925 9.88057 -0.351093 -0.081031 -0.237098
18.39983 5.14149 5.08893 0.089732 -0.100692 0.005261
5.88277 9.99277 5.58760 0.001843 0.001317 0.003868
6.46720 11.58172 5.07200 0.000659 -0.003159 -0.002270
7.46110 10.88942 2.15419 -0.004591 -0.003224 -0.001566
7.63404 7.49971 4.96675 -0.004465 -0.001688 -0.000553
8.74058 7.57992 3.57787 -0.006979 -0.003900 0.002245
6.98583 7.61990 3.30830 -0.004262 -0.003113 -0.000722
3.08832 9.26526 2.47849 -0.001382 0.002861 -0.003490
3.41697 8.78651 4.16220 -0.002544 0.002206 -0.001736
4.55512 8.34357 2.87549 -0.005175 -0.000839 -0.000805
5.00995 11.71333 1.43450 -0.002482 0.002377 -0.000665
2.91938 11.70895 4.29123 0.004868 -0.002849 -0.001209
11.08555 11.21014 3.87812 0.001156 0.000553 0.006074
10.55861 11.98695 6.14228 -0.002503 -0.014121 -0.005086
13.98836 8.47188 6.02280 -0.004227 0.011856 -0.013243
13.32957 9.16812 3.77991 -0.012070 -0.006884 0.015124
10.07995 7.48351 6.48629 -0.001162 -0.000542 -0.000013
12.20812 7.78109 7.67936 -0.005412 0.002968 -0.000503
9.20071 9.55180 8.20700 -0.010465 -0.001443 -0.004120
10.62848 9.83149 9.03145 -0.010732 -0.009168 -0.010888
14.61322 11.40945 4.63639 -0.007130 -0.006133 0.003854
14.08765 11.55784 6.21879 -0.018372 0.009989 -0.016162
19.45186 12.78275 8.57496 0.008502 0.003263 -0.000677
20.59955 12.37916 7.29198 0.015741 0.004718 0.000492
18.68985 12.48684 4.78803 -0.002597 -0.000463 0.001328
16.68569 11.40278 8.58793 0.017965 0.003680 0.020406
16.03092 10.85385 7.02776 0.005115 -0.009938 0.020121
16.24711 12.59533 7.33682 0.008092 -0.022323 0.008188
18.05385 16.50278 7.03602 -0.000227 0.007226 -0.001876
18.13835 15.60526 8.57117 0.005335 0.001291 -0.001381
17.11468 15.01157 7.24984 0.002201 -0.000091 -0.000870
19.61664 15.01789 4.57866 0.000476 -0.007843 0.003954
20.94271 16.01411 7.71086 0.002185 0.021049 0.017596
19.64502 8.32237 5.25674 0.000257 -0.005797 -0.024671
20.47586 8.01608 7.52983 -0.005947 0.000876 -0.013351
16.09891 5.75658 6.14418 0.001997 0.002993 0.002500
17.10715 7.25244 4.45801 -0.000864 0.009870 -0.005405
16.08186 8.29898 8.67196 -0.020227 -0.002651 -0.001902
16.68484 5.92233 8.75261 -0.013173 -0.027043 -0.004565
18.45119 8.65925 10.10350 0.039168 0.126252 0.034617
19.06500 7.10744 10.07746 0.160278 -0.092586 0.040019
19.13979 5.36261 4.42543 -0.030992 -0.003743 0.015754
18.68748 4.38377 5.70739 -0.031724 0.055076 -0.051443
-----------------------------------------------------------------------------------
total drift: 0.014541 -0.038252 0.019125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4982718029 eV
energy without entropy= -383.5478258142 energy(sigma->0) = -383.51478981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.679 0.978 0.235 1.892
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
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 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 724.065
User time (sec): 653.425
System time (sec): 70.640
Elapsed time (sec): 725.873
Maximum memory used (kb): 1305136.
Average memory used (kb): N/A
Minor page faults: 376739
Major page faults: 0
Voluntary context switches: 12540