./iterations/neb0_image05_iter16_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 01:35:21
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.551 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.530 0.544 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212899340 0.527292920 0.322472630
0.264863200 0.397121970 0.273640680
0.134670130 0.456037550 0.223757100
0.647394320 0.638607410 0.490124850
0.551455910 0.581162890 0.492687890
0.597368640 0.775663120 0.490065700
0.266824960 0.490301870 0.280709420
0.166217290 0.535738180 0.241480060
0.358285510 0.539489170 0.356758110
0.447078450 0.474749080 0.356921030
0.372623160 0.422401970 0.481270070
0.608074460 0.574835640 0.442586940
0.644952800 0.725221280 0.445321810
0.638099450 0.422090340 0.438663100
0.573292570 0.320590120 0.368313860
0.568001970 0.366588220 0.562970140
0.279424220 0.523338060 0.182879830
0.306806180 0.510596450 0.351623670
0.190680680 0.561631400 0.147221500
0.130867970 0.596823950 0.268446360
0.605317870 0.583059270 0.332827080
0.627521810 0.499981000 0.466554810
0.640602430 0.714425950 0.334837810
0.692566310 0.766565020 0.460970150
0.392942100 0.476550110 0.398438540
0.343515440 0.460180770 0.566598950
0.468300030 0.554871930 0.361917110
0.592820590 0.369920320 0.456885770
0.603340920 0.385342910 0.650053740
0.608210160 0.257946670 0.330879890
0.201298370 0.498661950 0.380934270
0.220759790 0.578116930 0.346636080
0.253922970 0.543498750 0.152103080
0.259714970 0.374110350 0.339460030
0.296582800 0.378060690 0.246909600
0.238089620 0.380009750 0.228962120
0.108156820 0.462257810 0.173697140
0.119131190 0.438307900 0.285948740
0.157075130 0.416237120 0.200130050
0.172192190 0.584709830 0.103995690
0.102481630 0.584515840 0.294519020
0.374668070 0.559467940 0.266925980
0.357163640 0.598311850 0.417765030
0.471496490 0.422866490 0.409961520
0.449588700 0.457484220 0.260498960
0.341193020 0.373235690 0.440881440
0.412133490 0.388130260 0.520398040
0.311913060 0.476677500 0.555612660
0.359521190 0.490589880 0.610545910
0.492168310 0.569540330 0.317735700
0.474160870 0.576976550 0.421834460
0.643176800 0.640070500 0.563191370
0.681424390 0.619835370 0.477719080
0.617805550 0.625300140 0.310841310
0.551138580 0.571099860 0.564594800
0.530124210 0.543555450 0.460832080
0.536517230 0.630690700 0.480790540
0.596595820 0.826081220 0.460642530
0.599409460 0.781177710 0.563012200
0.565293900 0.751516240 0.474866480
0.648663910 0.751811210 0.296886110
0.692908200 0.801597460 0.505602480
0.649656790 0.417060570 0.341909870
0.677303510 0.401765140 0.493483700
0.531473060 0.288723660 0.401147140
0.565062860 0.363538870 0.288760970
0.530902670 0.415994750 0.569675840
0.550924540 0.297117010 0.575044490
0.609891900 0.433952030 0.665210650
0.630370170 0.356238180 0.663408370
0.632841280 0.269066920 0.286713200
0.617761860 0.220216770 0.372140850
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)
0.21289934 0.52729292 0.32247263
0.26486320 0.39712197 0.27364068
0.13467013 0.45603755 0.22375710
0.64739432 0.63860741 0.49012485
0.55145591 0.58116289 0.49268789
0.59736864 0.77566312 0.49006570
0.26682496 0.49030187 0.28070942
0.16621729 0.53573818 0.24148006
0.35828551 0.53948917 0.35675811
0.44707845 0.47474908 0.35692103
0.37262316 0.42240197 0.48127007
0.60807446 0.57483564 0.44258694
0.64495280 0.72522128 0.44532181
0.63809945 0.42209034 0.43866310
0.57329257 0.32059012 0.36831386
0.56800197 0.36658822 0.56297014
0.27942422 0.52333806 0.18287983
0.30680618 0.51059645 0.35162367
0.19068068 0.56163140 0.14722150
0.13086797 0.59682395 0.26844636
0.60531787 0.58305927 0.33282708
0.62752181 0.49998100 0.46655481
0.64060243 0.71442595 0.33483781
0.69256631 0.76656502 0.46097015
0.39294210 0.47655011 0.39843854
0.34351544 0.46018077 0.56659895
0.46830003 0.55487193 0.36191711
0.59282059 0.36992032 0.45688577
0.60334092 0.38534291 0.65005374
0.60821016 0.25794667 0.33087989
0.20129837 0.49866195 0.38093427
0.22075979 0.57811693 0.34663608
0.25392297 0.54349875 0.15210308
0.25971497 0.37411035 0.33946003
0.29658280 0.37806069 0.24690960
0.23808962 0.38000975 0.22896212
0.10815682 0.46225781 0.17369714
0.11913119 0.43830790 0.28594874
0.15707513 0.41623712 0.20013005
0.17219219 0.58470983 0.10399569
0.10248163 0.58451584 0.29451902
0.37466807 0.55946794 0.26692598
0.35716364 0.59831185 0.41776503
0.47149649 0.42286649 0.40996152
0.44958870 0.45748422 0.26049896
0.34119302 0.37323569 0.44088144
0.41213349 0.38813026 0.52039804
0.31191306 0.47667750 0.55561266
0.35952119 0.49058988 0.61054591
0.49216831 0.56954033 0.31773570
0.47416087 0.57697655 0.42183446
0.64317680 0.64007050 0.56319137
0.68142439 0.61983537 0.47771908
0.61780555 0.62530014 0.31084131
0.55113858 0.57109986 0.56459480
0.53012421 0.54355545 0.46083208
0.53651723 0.63069070 0.48079054
0.59659582 0.82608122 0.46064253
0.59940946 0.78117771 0.56301220
0.56529390 0.75151624 0.47486648
0.64866391 0.75181121 0.29688611
0.69290820 0.80159746 0.50560248
0.64965679 0.41706057 0.34190987
0.67730351 0.40176514 0.49348370
0.53147306 0.28872366 0.40114714
0.56506286 0.36353887 0.28876097
0.53090267 0.41599475 0.56967584
0.55092454 0.29711701 0.57504449
0.60989190 0.43395203 0.66521065
0.63037017 0.35623818 0.66340837
0.63284128 0.26906692 0.28671320
0.61776186 0.22021677 0.37214085
position of ions in cartesian coordinates (Angst):
6.38698020 10.54585840 4.83708945
7.94589600 7.94243940 4.10461020
4.04010390 9.12075100 3.35635650
19.42182960 12.77214820 7.35187275
16.54367730 11.62325780 7.39031835
17.92105920 15.51326240 7.35098550
8.00474880 9.80603740 4.21064130
4.98651870 10.71476360 3.62220090
10.74856530 10.78978340 5.35137165
13.41235350 9.49498160 5.35381545
11.17869480 8.44803940 7.21905105
18.24223380 11.49671280 6.63880410
19.34858400 14.50442560 6.67982715
19.14298350 8.44180680 6.57994650
17.19877710 6.41180240 5.52470790
17.04005910 7.33176440 8.44455210
8.38272660 10.46676120 2.74319745
9.20418540 10.21192900 5.27435505
5.72042040 11.23262800 2.20832250
3.92603910 11.93647900 4.02669540
18.15953610 11.66118540 4.99240620
18.82565430 9.99962000 6.99832215
19.21807290 14.28851900 5.02256715
20.77698930 15.33130040 6.91455225
11.78826300 9.53100220 5.97657810
10.30546320 9.20361540 8.49898425
14.04900090 11.09743860 5.42875665
17.78461770 7.39840640 6.85328655
18.10022760 7.70685820 9.75080610
18.24630480 5.15893340 4.96319835
6.03895110 9.97323900 5.71401405
6.62279370 11.56233860 5.19954120
7.61768910 10.86997500 2.28154620
7.79144910 7.48220700 5.09190045
8.89748400 7.56121380 3.70364400
7.14268860 7.60019500 3.43443180
3.24470460 9.24515620 2.60545710
3.57393570 8.76615800 4.28923110
4.71225390 8.32474240 3.00195075
5.16576570 11.69419660 1.55993535
3.07444890 11.69031680 4.41778530
11.24004210 11.18935880 4.00388970
10.71490920 11.96623700 6.26647545
14.14489470 8.45732980 6.14942280
13.48766100 9.14968440 3.90748440
10.23579060 7.46471380 6.61322160
12.36400470 7.76260520 7.80597060
9.35739180 9.53355000 8.33418990
10.78563570 9.81179760 9.15818865
14.76504930 11.39080660 4.76603550
14.22482610 11.53953100 6.32751690
19.29530400 12.80141000 8.44787055
20.44273170 12.39670740 7.16578620
18.53416650 12.50600280 4.66261965
16.53415740 11.42199720 8.46892200
15.90372630 10.87110900 6.91248120
16.09551690 12.61381400 7.21185810
17.89787460 16.52162440 6.90963795
17.98228380 15.62355420 8.44518300
16.95881700 15.03032480 7.12299720
19.45991730 15.03622420 4.45329165
20.78724600 16.03194920 7.58403720
19.48970370 8.34121140 5.12864805
20.31910530 8.03530280 7.40225550
15.94419180 5.77447320 6.01720710
16.95188580 7.27077740 4.33141455
15.92708010 8.31989500 8.54513760
16.52773620 5.94234020 8.62566735
18.29675700 8.67904060 9.97815975
18.91110510 7.12476360 9.95112555
18.98523840 5.38133840 4.30069800
18.53285580 4.40433540 5.58211275
--------------------------------------------------------------------------------------------------------
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 2385
Maximum index for augmentation-charges 1420 (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) : 0.1450612E+04 (-0.4421291E+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 = 14628.07354164
-Hartree energ DENC = -20144.72328725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10674346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01216733
eigenvalues EBANDS = -1102.70756468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.61155269 eV
energy without entropy = 1450.59938536 energy(sigma->0) = 1450.60749691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217956E+04 (-0.1143023E+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 = 14628.07354164
-Hartree energ DENC = -20144.72328725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10674346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06028788
eigenvalues EBANDS = -2320.71200544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.65523248 eV
energy without entropy = 232.59494460 energy(sigma->0) = 232.63513652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5936891E+03 (-0.5904630E+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 = 14628.07354164
-Hartree energ DENC = -20144.72328725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10674346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02364392
eigenvalues EBANDS = -2914.36444479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.03385083 eV
energy without entropy = -361.05749475 energy(sigma->0) = -361.04173214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7213295E+02 (-0.7188980E+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 = 14628.07354164
-Hartree energ DENC = -20144.72328725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10674346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932879
eigenvalues EBANDS = -2986.51308025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16680143 eV
energy without entropy = -433.20613022 energy(sigma->0) = -433.17991103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647450E+01 (-0.1644633E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2831929 magnetization
Broyden mixing:
rms(total) = 0.42625E+01 rms(broyden)= 0.42600E+01
rms(prec ) = 0.44222E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20144.72328725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10674346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03966408
eigenvalues EBANDS = -2988.16086567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81425155 eV
energy without entropy = -434.85391563 energy(sigma->0) = -434.82747291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585955E+02 (-0.1471080E+02)
number of electron 184.0000090 magnetization
augmentation part 6.3929608 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20572.96969725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36811288
PAW double counting = 10131.81564188 -9986.32349533
entropy T*S EENTRO = 0.05167710
eigenvalues EBANDS = -2534.21218890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95470238 eV
energy without entropy = -389.00637948 energy(sigma->0) = -388.97192808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3452570E+01 (-0.1345578E+01)
number of electron 184.0000090 magnetization
augmentation part 6.1007602 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20716.27285750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57063311
PAW double counting = 15044.60817543 -14899.84475661
entropy T*S EENTRO = 0.03616015
eigenvalues EBANDS = -2394.91473429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50213248 eV
energy without entropy = -385.53829263 energy(sigma->0) = -385.51418586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1450849E+01 (-0.2347553E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1962722 magnetization
Broyden mixing:
rms(total) = 0.43473E+00 rms(broyden)= 0.43466E+00
rms(prec ) = 0.45385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2583 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20789.70664131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53623126
PAW double counting = 17265.81095478 -17121.25920004
entropy T*S EENTRO = 0.04305279
eigenvalues EBANDS = -2323.79092796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05128323 eV
energy without entropy = -384.09433602 energy(sigma->0) = -384.06563416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5452431E+00 (-0.1228112E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1693494 magnetization
Broyden mixing:
rms(total) = 0.14157E+00 rms(broyden)= 0.14139E+00
rms(prec ) = 0.16140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
2.2716 1.1341 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20871.68471819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65975218
PAW double counting = 18943.52302410 -18799.27692687
entropy T*S EENTRO = 0.04116240
eigenvalues EBANDS = -2245.08358102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50604016 eV
energy without entropy = -383.54720256 energy(sigma->0) = -383.51976096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6152532E-01 (-0.4115594E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1621717 magnetization
Broyden mixing:
rms(total) = 0.12721E+00 rms(broyden)= 0.12690E+00
rms(prec ) = 0.14505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
2.3194 1.0611 1.0611 0.7097 0.7097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20889.26864601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10499890
PAW double counting = 19006.12664403 -18861.85084332
entropy T*S EENTRO = 0.05382617
eigenvalues EBANDS = -2227.92574184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44451484 eV
energy without entropy = -383.49834101 energy(sigma->0) = -383.46245690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3417171E-01 (-0.3160808E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1574704 magnetization
Broyden mixing:
rms(total) = 0.88056E-01 rms(broyden)= 0.87780E-01
rms(prec ) = 0.10573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.2826 1.2690 0.9447 0.9447 0.8275 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20897.41678742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32366202
PAW double counting = 19052.26457714 -18907.97615398
entropy T*S EENTRO = 0.04833524
eigenvalues EBANDS = -2219.96922337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41034313 eV
energy without entropy = -383.45867837 energy(sigma->0) = -383.42645488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1314759E-01 (-0.4278680E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1593506 magnetization
Broyden mixing:
rms(total) = 0.97429E-01 rms(broyden)= 0.97192E-01
rms(prec ) = 0.11165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
2.1972 1.6065 1.0518 1.0518 0.6164 0.6164 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20908.65061597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49702773
PAW double counting = 19043.64711762 -18899.31735761
entropy T*S EENTRO = 0.05380288
eigenvalues EBANDS = -2208.94241743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39719555 eV
energy without entropy = -383.45099843 energy(sigma->0) = -383.41512984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1952178E-01 (-0.4717740E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1548788 magnetization
Broyden mixing:
rms(total) = 0.68208E-01 rms(broyden)= 0.67867E-01
rms(prec ) = 0.81622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.2218 2.2218 1.1158 1.1158 0.8508 0.4825 0.4825 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20917.90599465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65652964
PAW double counting = 19028.40616267 -18884.04935166
entropy T*S EENTRO = 0.05333907
eigenvalues EBANDS = -2199.85360606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37767376 eV
energy without entropy = -383.43101283 energy(sigma->0) = -383.39545345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1430170E-01 (-0.8759160E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1540700 magnetization
Broyden mixing:
rms(total) = 0.48897E-01 rms(broyden)= 0.48660E-01
rms(prec ) = 0.58640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.4950 2.4950 1.1363 1.1363 0.9157 0.6958 0.6958 0.4059 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20936.47137135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95102393
PAW double counting = 19012.50346291 -18868.09718672
entropy T*S EENTRO = 0.05194913
eigenvalues EBANDS = -2181.61649719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36337206 eV
energy without entropy = -383.41532118 energy(sigma->0) = -383.38068843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7065191E-03 (-0.2844391E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1539313 magnetization
Broyden mixing:
rms(total) = 0.75489E-01 rms(broyden)= 0.75395E-01
rms(prec ) = 0.84206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.6810 2.6810 1.1098 1.1098 0.9366 0.7159 0.7159 0.5561 0.4083 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20949.20002461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13590803
PAW double counting = 19004.76041288 -18860.33176213
entropy T*S EENTRO = 0.05491507
eigenvalues EBANDS = -2169.09877505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36407858 eV
energy without entropy = -383.41899365 energy(sigma->0) = -383.38238360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4499262E-02 (-0.1078733E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1510035 magnetization
Broyden mixing:
rms(total) = 0.26185E-01 rms(broyden)= 0.25867E-01
rms(prec ) = 0.32229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
3.2522 2.5159 1.0921 1.0921 1.0759 0.7075 0.7075 0.6850 0.6850 0.4053
0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20956.90677807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23737336
PAW double counting = 18990.09450607 -18845.65579243
entropy T*S EENTRO = 0.04899439
eigenvalues EBANDS = -2161.49312986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35957931 eV
energy without entropy = -383.40857370 energy(sigma->0) = -383.37591078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6566877E-02 (-0.1453211E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1497477 magnetization
Broyden mixing:
rms(total) = 0.18568E-01 rms(broyden)= 0.18441E-01
rms(prec ) = 0.23369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
3.4877 2.5035 1.2882 1.2882 0.9748 0.9748 0.8165 0.8165 0.6439 0.6439
0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20965.00780158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32409621
PAW double counting = 18975.40118737 -18830.95368741
entropy T*S EENTRO = 0.05070281
eigenvalues EBANDS = -2153.49589081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36614619 eV
energy without entropy = -383.41684900 energy(sigma->0) = -383.38304713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1152476E-01 (-0.8737165E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1491066 magnetization
Broyden mixing:
rms(total) = 0.21109E-01 rms(broyden)= 0.21050E-01
rms(prec ) = 0.24446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
4.6342 2.5339 2.1600 1.0626 1.0626 0.9864 0.9864 0.7090 0.7090 0.6327
0.6327 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20972.22639171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36695186
PAW double counting = 18964.48332958 -18820.03381541
entropy T*S EENTRO = 0.05033667
eigenvalues EBANDS = -2146.33332918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37767095 eV
energy without entropy = -383.42800763 energy(sigma->0) = -383.39444984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8461084E-02 (-0.4850968E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1488986 magnetization
Broyden mixing:
rms(total) = 0.11680E-01 rms(broyden)= 0.11608E-01
rms(prec ) = 0.13272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
4.6638 2.4659 2.2512 1.0777 1.0777 1.0067 0.8823 0.8823 0.6994 0.6994
0.6210 0.6210 0.4026 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20979.51749058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40708015
PAW double counting = 18950.57974657 -18806.12775964
entropy T*S EENTRO = 0.04968570
eigenvalues EBANDS = -2139.09264147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38613204 eV
energy without entropy = -383.43581774 energy(sigma->0) = -383.40269394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4801899E-02 (-0.1177696E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1492835 magnetization
Broyden mixing:
rms(total) = 0.10225E-01 rms(broyden)= 0.10214E-01
rms(prec ) = 0.11576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
5.0608 2.4425 2.4425 1.1319 1.1465 1.1465 1.0506 1.0506 0.6913 0.6913
0.5920 0.5920 0.5865 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20980.62231513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40955244
PAW double counting = 18954.43610656 -18809.98500517
entropy T*S EENTRO = 0.05015566
eigenvalues EBANDS = -2137.99467553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39093394 eV
energy without entropy = -383.44108960 energy(sigma->0) = -383.40765249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6937426E-02 (-0.4156277E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1488729 magnetization
Broyden mixing:
rms(total) = 0.10939E-01 rms(broyden)= 0.10937E-01
rms(prec ) = 0.12112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
5.9851 2.8783 2.4889 1.4297 1.2646 1.2646 0.9689 0.9689 0.6840 0.6840
0.6942 0.6942 0.6269 0.6269 0.4023 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20982.51001322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41050580
PAW double counting = 18960.03678073 -18815.58641694
entropy T*S EENTRO = 0.05000852
eigenvalues EBANDS = -2136.11398349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39787136 eV
energy without entropy = -383.44787989 energy(sigma->0) = -383.41454087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5587569E-02 (-0.4788433E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1489156 magnetization
Broyden mixing:
rms(total) = 0.48683E-02 rms(broyden)= 0.48338E-02
rms(prec ) = 0.54548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
6.7833 3.1049 2.4097 1.9464 1.1701 1.1701 0.9527 0.9527 0.8836 0.8836
0.6889 0.6889 0.6215 0.6215 0.4023 0.4023 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20984.00804040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40461709
PAW double counting = 18963.00570507 -18818.55445245
entropy T*S EENTRO = 0.05013246
eigenvalues EBANDS = -2134.61666794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40345893 eV
energy without entropy = -383.45359139 energy(sigma->0) = -383.42016975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3182896E-02 (-0.3148259E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1492466 magnetization
Broyden mixing:
rms(total) = 0.26802E-02 rms(broyden)= 0.26537E-02
rms(prec ) = 0.30634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
6.9790 3.3688 2.4063 2.0349 1.1316 1.1316 1.1842 1.1842 0.8912 0.8912
0.6893 0.6893 0.6972 0.6972 0.6178 0.6178 0.4023 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20984.58219434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39889797
PAW double counting = 18963.88701178 -18819.43431085
entropy T*S EENTRO = 0.05003428
eigenvalues EBANDS = -2134.04132791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40664183 eV
energy without entropy = -383.45667611 energy(sigma->0) = -383.42331992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2553432E-02 (-0.1401689E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1491212 magnetization
Broyden mixing:
rms(total) = 0.35762E-02 rms(broyden)= 0.35724E-02
rms(prec ) = 0.39483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
7.2675 3.5222 2.3906 2.0094 2.0094 1.1567 1.0708 1.0708 0.9566 0.8578
0.8578 0.6899 0.6899 0.4023 0.4023 0.6196 0.6196 0.6538 0.6538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20984.80366021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39574892
PAW double counting = 18966.11033289 -18821.65771503
entropy T*S EENTRO = 0.05006188
eigenvalues EBANDS = -2133.81921095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40919526 eV
energy without entropy = -383.45925714 energy(sigma->0) = -383.42588255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1268517E-02 (-0.4762907E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1490483 magnetization
Broyden mixing:
rms(total) = 0.24840E-02 rms(broyden)= 0.24829E-02
rms(prec ) = 0.27307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
7.7364 4.0915 2.4514 2.4514 1.9762 1.0381 1.0381 0.6907 0.6907 1.1341
0.9708 0.9708 1.0277 0.4023 0.4023 0.9191 0.6213 0.6213 0.7122 0.7122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20984.90839712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39346006
PAW double counting = 18966.39073807 -18821.93794580
entropy T*S EENTRO = 0.04998714
eigenvalues EBANDS = -2133.71355336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41046378 eV
energy without entropy = -383.46045091 energy(sigma->0) = -383.42712616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1004145E-02 (-0.5216794E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1490070 magnetization
Broyden mixing:
rms(total) = 0.70606E-03 rms(broyden)= 0.69289E-03
rms(prec ) = 0.80854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
7.9737 4.5857 2.5841 2.5841 1.6562 1.6562 1.0359 1.0359 1.1265 1.0663
1.0663 0.6902 0.6902 0.8699 0.8699 0.4023 0.4023 0.6206 0.6206 0.6662
0.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20984.97788532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39090625
PAW double counting = 18966.63439893 -18822.18159426
entropy T*S EENTRO = 0.04995725
eigenvalues EBANDS = -2133.64249800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41146792 eV
energy without entropy = -383.46142517 energy(sigma->0) = -383.42812034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3594347E-03 (-0.1220400E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1489660 magnetization
Broyden mixing:
rms(total) = 0.73700E-03 rms(broyden)= 0.73589E-03
rms(prec ) = 0.84389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
8.2113 4.8749 2.6365 2.6365 1.6592 1.6592 1.0779 1.0779 1.1312 1.1312
0.6904 0.6904 1.0356 0.9071 0.9071 0.4023 0.4023 0.6208 0.6208 0.8329
0.6886 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.01975859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39072475
PAW double counting = 18966.78891849 -18822.33631520
entropy T*S EENTRO = 0.05000494
eigenvalues EBANDS = -2133.60064899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41182736 eV
energy without entropy = -383.46183230 energy(sigma->0) = -383.42849567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1463240E-03 (-0.7901100E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489247 magnetization
Broyden mixing:
rms(total) = 0.63929E-03 rms(broyden)= 0.63588E-03
rms(prec ) = 0.70865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
8.2307 5.2286 2.7406 2.7406 1.6989 1.6989 1.3996 1.3996 1.0817 1.0817
0.6902 0.6902 1.0396 1.0396 0.8782 0.8782 0.4023 0.4023 0.6210 0.6210
0.7362 0.6950 0.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.03850799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39068201
PAW double counting = 18966.59121570 -18822.13866384
entropy T*S EENTRO = 0.04998121
eigenvalues EBANDS = -2133.58192800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41197368 eV
energy without entropy = -383.46195489 energy(sigma->0) = -383.42863408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1868979E-03 (-0.6887955E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489226 magnetization
Broyden mixing:
rms(total) = 0.62054E-03 rms(broyden)= 0.61916E-03
rms(prec ) = 0.67988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
8.4124 5.4448 2.8912 2.5759 1.8609 1.8609 1.3210 1.3210 1.1872 1.1119
1.1119 0.6902 0.6902 0.8923 0.8923 0.4023 0.4023 0.9254 0.6211 0.6211
0.7359 0.7359 0.6951 0.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.05881072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39085452
PAW double counting = 18965.94094938 -18821.48851180
entropy T*S EENTRO = 0.04995955
eigenvalues EBANDS = -2133.56184875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41216058 eV
energy without entropy = -383.46212013 energy(sigma->0) = -383.42881376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4208875E-04 (-0.2436071E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489271 magnetization
Broyden mixing:
rms(total) = 0.41980E-03 rms(broyden)= 0.41960E-03
rms(prec ) = 0.45669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
8.3811 5.5032 2.7725 2.7725 1.9891 1.9891 1.3182 1.3182 1.1104 1.1104
0.6903 0.6903 0.9130 0.9130 1.0978 1.0379 0.4023 0.4023 0.6207 0.6207
0.7544 0.7047 0.7047 0.7271 0.7271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.06931558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39082318
PAW double counting = 18965.87193096 -18821.41948963
entropy T*S EENTRO = 0.04997621
eigenvalues EBANDS = -2133.55137505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41220267 eV
energy without entropy = -383.46217888 energy(sigma->0) = -383.42886140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3089118E-04 (-0.1090218E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489388 magnetization
Broyden mixing:
rms(total) = 0.29291E-03 rms(broyden)= 0.29272E-03
rms(prec ) = 0.32007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
8.5529 5.8219 3.0958 2.5614 2.0815 2.0815 1.4779 1.2384 1.2384 1.2306
1.2306 0.9849 0.9849 0.6902 0.6902 0.9278 0.9278 0.4023 0.4023 0.8904
0.8904 0.6210 0.6210 0.7384 0.7013 0.7013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.07321001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39073181
PAW double counting = 18965.77955756 -18821.32708236
entropy T*S EENTRO = 0.04998325
eigenvalues EBANDS = -2133.54746104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41223356 eV
energy without entropy = -383.46221681 energy(sigma->0) = -383.42889464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3277059E-04 (-0.1069506E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489537 magnetization
Broyden mixing:
rms(total) = 0.11199E-03 rms(broyden)= 0.11058E-03
rms(prec ) = 0.12757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
8.6841 6.2261 3.5663 2.4921 2.4921 1.9746 1.9746 1.3026 1.3026 1.1484
1.1484 1.0676 1.0676 0.6902 0.6902 0.9332 0.9332 0.4023 0.4023 0.9796
0.6210 0.6210 0.7831 0.7831 0.7682 0.7032 0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.07912784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39062207
PAW double counting = 18965.77012233 -18821.31761000
entropy T*S EENTRO = 0.04998725
eigenvalues EBANDS = -2133.54150736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41226633 eV
energy without entropy = -383.46225358 energy(sigma->0) = -383.42892874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1863194E-04 (-0.7597512E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489517 magnetization
Broyden mixing:
rms(total) = 0.76896E-04 rms(broyden)= 0.76656E-04
rms(prec ) = 0.87070E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
8.7800 6.3537 3.8615 2.5098 2.5098 2.0687 2.0687 1.5137 1.5137 1.1142
1.1142 0.6902 0.6902 1.1253 0.9429 0.9429 1.0361 1.0361 0.4023 0.4023
0.8642 0.8642 0.6210 0.6210 0.7430 0.7430 0.7213 0.7213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.08594775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39072250
PAW double counting = 18965.80398419 -18821.35147293
entropy T*S EENTRO = 0.04998099
eigenvalues EBANDS = -2133.53479919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41228496 eV
energy without entropy = -383.46226595 energy(sigma->0) = -383.42894529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8808007E-05 (-0.3474432E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489517 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.07354164
-Hartree energ DENC = -20985.08876852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39073531
PAW double counting = 18965.83989031 -18821.38738575
entropy T*S EENTRO = 0.04998106
eigenvalues EBANDS = -2133.53199342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41229377 eV
energy without entropy = -383.46227483 energy(sigma->0) = -383.42895412
--------------------------------------------------------------------------------------------------------
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 -57.5786 2 -57.4149 3 -57.9614 4 -57.6526 5 -57.5558
6 -58.0323 7 -93.0587 8 -93.5145 9 -93.0379 10 -92.7735
11 -92.7585 12 -93.1846 13 -93.5881 14 -93.1343 15 -92.8116
16 -92.7846 17 -79.3611 18 -79.7022 19 -80.4259 20 -80.2387
21 -79.5447 22 -79.8242 23 -80.5114 24 -80.3057 25 -71.9706
26 -72.2057 27 -72.2357 28 -71.9311 29 -72.1500 30 -72.3102
31 -41.6958 32 -41.6022 33 -43.4063 34 -41.2121 35 -41.1677
36 -41.2724 37 -41.7583 38 -41.7941 39 -41.7288 40 -44.7503
41 -44.6849 42 -39.7397 43 -39.7251 44 -39.7140 45 -39.7659
46 -39.7058 47 -39.7883 48 -42.9063 49 -42.9254 50 -42.8919
51 -42.9775 52 -41.7816 53 -41.6983 54 -43.5648 55 -41.4299
56 -41.3981 57 -41.5246 58 -41.8269 59 -41.8555 60 -41.8038
61 -44.8312 62 -44.7468 63 -39.9179 64 -39.8339 65 -39.8324
66 -39.8107 67 -39.7376 68 -39.7896 69 -42.8956 70 -42.8970
71 -43.0255 72 -43.0434
E-fermi : -5.1750 XC(G=0): -1.0277 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0729 2.00000
2 -25.0025 2.00000
3 -24.5254 2.00000
4 -24.4449 2.00000
5 -24.1811 2.00000
6 -24.0553 2.00000
7 -23.6707 2.00000
8 -23.5228 2.00000
9 -20.5380 2.00000
10 -20.5082 2.00000
11 -20.3288 2.00000
12 -20.3142 2.00000
13 -19.5484 2.00000
14 -19.5454 2.00000
15 -17.3168 2.00000
16 -17.2230 2.00000
17 -16.8448 2.00000
18 -16.6939 2.00000
19 -16.4419 2.00000
20 -16.2690 2.00000
21 -13.7272 2.00000
22 -13.5906 2.00000
23 -13.3823 2.00000
24 -13.2255 2.00000
25 -12.8143 2.00000
26 -12.7554 2.00000
27 -12.5742 2.00000
28 -12.5082 2.00000
29 -12.2736 2.00000
30 -12.1344 2.00000
31 -11.7129 2.00000
32 -11.6200 2.00000
33 -11.4352 2.00000
34 -11.3351 2.00000
35 -11.2913 2.00000
36 -11.2805 2.00000
37 -10.5698 2.00000
38 -10.5170 2.00000
39 -10.2593 2.00000
40 -10.1716 2.00000
41 -10.0333 2.00000
42 -9.9181 2.00000
43 -9.8670 2.00000
44 -9.7791 2.00000
45 -9.6654 2.00000
46 -9.6536 2.00000
47 -9.5541 2.00000
48 -9.5374 2.00000
49 -9.4444 2.00000
50 -9.3944 2.00000
51 -9.3041 2.00000
52 -9.2210 2.00000
53 -9.1614 2.00000
54 -9.0950 2.00000
55 -9.0717 2.00000
56 -8.9306 2.00000
57 -8.8233 2.00000
58 -8.7056 2.00000
59 -8.6396 2.00000
60 -8.6346 2.00000
61 -8.4793 2.00000
62 -8.4459 2.00000
63 -8.2201 2.00000
64 -8.1728 2.00000
65 -8.1171 2.00000
66 -8.0643 2.00000
67 -7.9234 2.00000
68 -7.9187 2.00000
69 -7.8685 2.00000
70 -7.7829 2.00000
71 -7.5367 2.00000
72 -7.4620 2.00000
73 -7.4440 2.00000
74 -7.3456 2.00000
75 -7.2010 2.00000
76 -7.1156 2.00000
77 -7.0578 2.00000
78 -7.0296 2.00000
79 -6.8864 2.00000
80 -6.8448 2.00000
81 -6.7891 2.00000
82 -6.7219 2.00000
83 -6.7193 2.00000
84 -6.5561 2.00000
85 -6.1110 2.00000
86 -6.0540 2.00000
87 -5.9415 2.00000
88 -5.8839 2.00001
89 -5.3840 2.05838
90 -5.3762 2.05144
91 -5.3392 1.99038
92 -5.3095 1.89979
93 -0.8346 -0.00000
94 -0.7583 -0.00000
95 -0.3759 -0.00000
96 -0.2995 -0.00000
97 -0.1920 -0.00000
98 -0.1083 -0.00000
99 -0.0432 -0.00000
100 -0.0012 -0.00000
101 0.1547 0.00000
102 0.2559 0.00000
103 0.2866 0.00000
104 0.3470 0.00000
105 0.3891 0.00000
106 0.4101 0.00000
107 0.5244 0.00000
108 0.5434 0.00000
109 0.5702 0.00000
110 0.6211 0.00000
111 0.6601 0.00000
112 0.6746 0.00000
113 0.6813 0.00000
114 0.7091 0.00000
115 0.7535 0.00000
116 0.7865 0.00000
117 0.8101 0.00000
118 0.8236 0.00000
119 0.8453 0.00000
120 0.8627 0.00000
121 0.9138 0.00000
122 0.9213 0.00000
123 0.9448 0.00000
124 1.0580 0.00000
125 1.0746 0.00000
126 1.0855 0.00000
127 1.0963 0.00000
128 1.1220 0.00000
129 1.1680 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 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 -0.014 -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
7.246 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.035 -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 4968.57677 4138.71882 5520.76511 665.65198 -458.61805 1330.80916
Hartree 6937.02311 6274.11791 7773.95564 566.02798 -386.93325 1280.81451
E(xc) -723.94982 -724.29436 -724.07929 0.27536 -0.30061 -0.02714
Local -13896.51210-12402.10429-15262.64962 -1224.05260 823.86984 -2613.67280
n-local -65.24154 -62.81705 -64.60013 -0.22836 -0.24854 -1.64968
augment 10.92690 10.19427 10.07099 -0.35121 1.45512 -0.02944
Kinetic 2746.76880 2742.75610 2723.23494 -6.89908 20.92812 4.26433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6451303 -10.6658496 -10.5396188 0.4240717 0.1526208 0.5089414
in kB -1.7170232 -1.8987314 -1.8762598 0.0754931 0.0271695 0.0906016
external PRESSURE = -1.8306715 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 -.188E-04 -.287E-04 0.111E-03
0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.312E+00 -.304E+01 -.261E+00 0.213E-04 -.950E-04 0.111E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.249E+00 -.226E-04 -.137E-04 0.154E-04
-.132E+03 -.313E+02 -.105E+03 0.130E+03 0.315E+02 0.102E+03 0.271E+01 -.184E+00 0.257E+01 0.523E-04 -.684E-04 0.687E-04
0.651E+02 -.648E+02 -.993E+02 -.622E+02 0.642E+02 0.981E+02 -.286E+01 0.626E+00 0.122E+01 0.166E-03 0.524E-05 0.261E-03
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.165E+01 0.124E+01 0.384E-05 -.458E-04 0.126E-03
0.851E+02 0.548E+02 -.118E+01 -.873E+02 -.567E+02 -.425E+00 0.217E+01 0.181E+01 0.160E+01 -.863E-05 -.540E-04 0.272E-04
0.117E+03 0.232E+02 -.217E+02 -.118E+03 -.260E+02 0.233E+02 0.161E+00 0.285E+01 -.164E+01 -.275E-04 -.448E-04 0.434E-04
-.205E+02 -.160E+03 0.265E+02 0.222E+02 0.162E+03 -.278E+02 -.163E+01 -.245E+01 0.122E+01 -.198E-03 -.104E-04 0.845E-04
-.425E+02 0.982E+02 0.773E+02 0.441E+02 -.989E+02 -.783E+02 -.152E+01 0.725E+00 0.974E+00 -.172E-03 -.502E-03 -.662E-04
0.194E+02 0.163E+03 -.772E+02 -.196E+02 -.165E+03 0.786E+02 0.219E+00 0.213E+01 -.138E+01 -.163E-03 -.539E-04 0.250E-03
-.404E+02 -.516E+02 -.461E+02 0.387E+02 0.545E+02 0.468E+02 0.178E+01 -.283E+01 -.735E+00 0.137E-03 -.525E-04 0.789E-05
-.432E+02 -.902E+02 -.560E+02 0.411E+02 0.898E+02 0.586E+02 0.204E+01 0.407E+00 -.264E+01 0.233E-04 -.679E-04 0.233E-04
-.212E+03 0.103E+03 0.507E+02 0.214E+03 -.105E+03 -.522E+02 -.194E+01 0.227E+01 0.146E+01 0.597E-04 -.184E-03 0.123E-03
0.507E+02 0.103E+03 0.891E+02 -.526E+02 -.103E+03 -.908E+02 0.179E+01 0.471E+00 0.166E+01 0.443E-04 0.247E-04 0.120E-03
0.719E+02 0.113E+03 -.103E+03 -.732E+02 -.113E+03 0.105E+03 0.144E+01 0.190E+00 -.178E+01 0.328E-03 -.762E-05 0.297E-03
-.841E+02 -.650E+02 0.262E+03 0.120E+03 0.623E+02 -.272E+03 -.360E+02 0.272E+01 0.104E+02 -.266E-05 -.913E-04 -.438E-04
0.784E+02 -.558E+02 -.103E+03 -.853E+02 0.530E+02 0.121E+03 0.689E+01 0.286E+01 -.176E+02 -.308E-05 -.804E-04 0.155E-03
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.869E+01 -.170E+01 -.840E-05 -.113E-03 -.580E-04
0.235E+03 -.228E+03 -.519E+02 -.219E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.859E+01 -.989E-05 -.102E-03 0.138E-03
-.379E+02 0.196E+02 0.295E+03 0.225E+02 -.482E+02 -.314E+03 0.154E+02 0.287E+02 0.185E+02 0.259E-03 -.105E-03 -.173E-03
-.212E+03 0.464E+02 -.836E+02 0.217E+03 -.448E+02 0.983E+02 -.521E+01 -.158E+01 -.147E+02 0.155E-03 -.299E-03 0.142E-03
-.872E+02 -.121E+03 0.251E+03 0.764E+02 0.879E+02 -.257E+03 0.108E+02 0.327E+02 0.557E+01 0.892E-04 -.120E-03 -.132E-03
-.311E+03 -.172E+03 -.277E+02 0.337E+03 0.158E+03 0.437E+01 -.264E+02 0.139E+02 0.233E+02 -.441E-04 -.147E-03 0.325E-04
-.828E+00 0.506E+02 -.737E+01 0.619E+00 -.521E+02 0.793E+01 0.170E+00 0.154E+01 -.560E+00 -.421E-03 -.256E-03 0.261E-03
0.994E+02 0.415E+02 -.204E+03 -.983E+02 -.567E+02 0.207E+03 -.110E+01 0.153E+02 -.316E+01 -.516E-04 -.763E-04 0.859E-04
0.239E+02 -.121E+03 0.752E+02 -.382E+02 0.122E+03 -.804E+02 0.142E+02 -.497E+00 0.517E+01 0.356E-03 -.160E-03 0.159E-03
-.440E+02 0.131E+03 0.172E+00 0.429E+02 -.132E+03 0.188E+00 0.101E+01 0.698E+00 -.430E+00 0.175E-03 -.136E-03 0.325E-03
-.705E+02 0.800E+02 -.212E+03 0.572E+02 -.853E+02 0.218E+03 0.133E+02 0.531E+01 -.578E+01 -.983E-04 -.900E-04 0.651E-04
-.744E+02 0.185E+03 0.101E+03 0.605E+02 -.186E+03 -.107E+03 0.139E+02 0.128E+01 0.603E+01 0.128E-04 0.165E-03 0.153E-03
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.111E-04 -.307E-05 0.398E-04
0.938E+01 -.738E+02 -.428E+02 -.824E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.662E-05 -.525E-05 0.341E-04
0.456E+02 -.464E+02 0.775E+02 -.517E+02 0.498E+02 -.815E+02 0.614E+01 -.336E+01 0.395E+01 0.445E-05 -.111E-04 -.181E-04
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.844E-05 -.196E-04 0.123E-04
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.942E-05 -.294E-04 0.664E-07
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.893E-05 -.235E-04 -.531E-05
0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.179E-05 -.243E-05 -.218E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.685E-05 0.399E-05 0.185E-04
0.313E+01 0.677E+02 0.277E+02 0.127E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.242E-05 -.289E-05 -.375E-05
0.644E+02 -.602E+02 0.933E+02 -.690E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.566E+01 -.508E-05 -.103E-04 -.270E-04
0.113E+03 0.217E+00 -.450E+02 -.121E+03 -.209E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.184E-04 -.156E-04 0.358E-04
-.114E+02 -.345E+02 0.490E+02 0.124E+02 0.353E+02 -.519E+02 -.102E+01 -.869E+00 0.286E+01 -.443E-04 -.419E-05 -.256E-04
0.900E+01 -.629E+02 -.272E+02 -.906E+01 0.653E+02 0.291E+02 0.600E-01 -.245E+01 -.190E+01 -.407E-04 -.776E-05 0.383E-04
-.108E+02 0.411E+02 -.873E+01 0.123E+02 -.432E+02 0.103E+02 -.149E+01 0.210E+01 -.160E+01 0.824E-05 -.108E-03 0.380E-04
-.548E+01 0.231E+02 0.575E+02 0.561E+01 -.239E+02 -.606E+02 -.153E+00 0.721E+00 0.302E+01 -.173E-04 -.834E-04 -.758E-04
0.267E+02 0.601E+02 -.172E+01 -.287E+02 -.622E+02 0.474E+00 0.194E+01 0.205E+01 0.125E+01 0.616E-05 0.827E-06 0.331E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 -.385E-04 -.621E-05 0.215E-04
0.866E+02 -.192E+02 -.264E+02 -.934E+02 0.214E+02 0.252E+02 0.675E+01 -.225E+01 0.113E+01 0.509E-04 -.232E-04 0.255E-04
-.180E+02 -.432E+02 -.790E+02 0.214E+02 0.475E+02 0.838E+02 -.338E+01 -.421E+01 -.473E+01 -.351E-04 -.379E-04 -.279E-04
-.396E+02 -.381E+02 0.697E+02 0.445E+02 0.402E+02 -.745E+02 -.499E+01 -.213E+01 0.472E+01 0.174E-03 0.640E-04 -.160E-03
0.437E+01 -.546E+02 -.592E+02 -.334E+01 0.579E+02 0.655E+02 -.119E+01 -.321E+01 -.636E+01 0.398E-04 0.936E-04 0.213E-03
-.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.913E+02 0.563E+00 -.962E-01 -.523E+01 0.438E-06 -.124E-04 0.335E-04
-.946E+02 0.159E+02 -.780E+01 0.996E+02 -.178E+02 0.695E+01 -.490E+01 0.183E+01 0.845E+00 0.108E-05 -.223E-04 0.375E-05
-.375E+02 -.629E+02 0.752E+02 0.405E+02 0.697E+02 -.780E+02 -.301E+01 -.684E+01 0.289E+01 0.187E-04 -.336E-04 -.294E-04
0.129E+02 -.491E+01 -.830E+02 -.130E+02 0.392E+01 0.884E+02 0.106E+00 0.103E+01 -.532E+01 0.196E-04 -.141E-04 0.805E-04
0.357E+02 0.250E+02 0.233E+01 -.388E+02 -.288E+02 -.468E+01 0.318E+01 0.379E+01 0.238E+01 0.790E-04 -.244E-04 0.864E-04
0.387E+02 -.676E+02 -.109E+02 -.408E+02 0.723E+02 0.101E+02 0.218E+01 -.477E+01 0.843E+00 0.275E-04 0.319E-04 0.577E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 -.276E-06 -.239E-04 0.270E-04
0.377E+01 -.358E+02 -.736E+02 -.354E+01 0.364E+02 0.789E+02 -.227E+00 -.557E+00 -.532E+01 -.119E-06 -.103E-04 0.477E-04
0.616E+02 -.156E+02 -.402E+00 -.663E+02 0.133E+02 -.703E+00 0.474E+01 0.232E+01 0.111E+01 0.607E-05 -.409E-05 0.283E-04
-.361E+02 -.891E+02 0.869E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 0.933E-05 -.253E-04 -.367E-04
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.768E+02 -.336E+00 -.605E+01 -.568E+01 -.542E-05 -.136E-04 0.316E-04
-.475E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.727E+00 0.157E+00 0.298E+01 0.215E-04 -.159E-04 0.116E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 -.245E-04 -.263E-04 0.222E-04
0.365E+02 0.451E+02 0.297E+00 -.392E+02 -.465E+02 0.689E+00 0.263E+01 0.133E+01 -.981E+00 0.144E-04 -.476E-05 0.191E-04
0.600E+01 0.218E+01 0.532E+02 -.654E+01 -.398E+00 -.557E+02 0.542E+00 -.178E+01 0.248E+01 0.224E-04 -.176E-04 0.130E-04
0.351E+02 -.181E+01 -.293E+02 -.374E+02 0.383E+01 0.295E+02 0.232E+01 -.202E+01 -.210E+00 0.759E-04 -.449E-04 0.583E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.405E+00 0.566E-04 0.482E-04 0.873E-05
-.292E+02 -.576E+02 -.558E+02 0.305E+02 0.644E+02 0.574E+02 -.132E+01 -.685E+01 -.169E+01 -.364E-04 -.185E-03 -.456E-04
-.764E+02 0.574E+02 -.452E+02 0.820E+02 -.615E+02 0.467E+02 -.565E+01 0.413E+01 -.149E+01 -.149E-03 0.103E-03 -.611E-04
-.709E+02 0.119E+02 0.649E+02 0.760E+02 -.103E+02 -.697E+02 -.516E+01 -.154E+01 0.477E+01 0.239E-04 0.398E-04 0.111E-04
-.356E+02 0.836E+02 -.330E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.518E-05 0.260E-04 0.436E-04
-----------------------------------------------------------------------------------------------
0.384E+02 -.585E+02 -.320E+02 0.284E-12 -.426E-13 0.604E-12 -.385E+02 0.585E+02 0.320E+02 0.882E-03 -.327E-02 0.319E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38698 10.54586 4.83709 0.009069 -0.002947 -0.002428
7.94590 7.94244 4.10461 0.000647 -0.008224 0.004877
4.04010 9.12075 3.35636 0.001354 -0.002492 -0.001372
19.42183 12.77215 7.35187 0.054397 0.029153 0.005993
16.54368 11.62326 7.39032 0.016650 0.012484 0.035803
17.92106 15.51326 7.35099 -0.000790 -0.000993 -0.000302
8.00475 9.80604 4.21064 0.004484 -0.004850 -0.006082
4.98652 10.71476 3.62220 -0.001720 -0.002778 0.002509
10.74857 10.78978 5.35137 -0.014162 0.010220 -0.007142
13.41235 9.49498 5.35382 0.025719 -0.006445 -0.012130
11.17869 8.44804 7.21905 -0.000915 -0.027845 -0.005057
18.24223 11.49671 6.63880 0.050323 0.017417 0.005505
19.34858 14.50443 6.67983 -0.002670 0.004706 -0.010692
19.14298 8.44181 6.57995 0.028715 0.003315 0.015275
17.19878 6.41180 5.52471 -0.033567 0.054025 0.001701
17.04006 7.33176 8.44455 0.075517 0.000525 0.128140
8.38273 10.46676 2.74320 0.002499 -0.008057 -0.009751
9.20419 10.21193 5.27436 -0.014954 0.000852 0.002988
5.72042 11.23263 2.20832 0.002747 0.001678 -0.003355
3.92604 11.93648 4.02670 -0.001070 0.002676 0.005886
18.15954 11.66119 4.99241 -0.022249 0.017028 0.042547
18.82565 9.99962 6.99832 0.019805 -0.008015 -0.004393
19.21807 14.28852 5.02257 0.002849 0.004303 0.002177
20.77699 15.33130 6.91455 0.009862 0.009346 -0.004567
11.78826 9.53100 5.97658 -0.039882 -0.019849 0.003624
10.30546 9.20362 8.49898 -0.008097 0.002419 0.008392
14.04900 11.09744 5.42876 -0.040959 0.083262 -0.071739
17.78462 7.39841 6.85329 -0.013939 -0.025422 -0.069881
18.10023 7.70686 9.75081 -0.004138 0.000751 -0.021924
18.24630 5.15893 4.96320 0.001315 -0.010711 -0.008423
6.03895 9.97324 5.71401 -0.002104 0.001845 0.001102
6.62279 11.56234 5.19954 -0.000219 0.002907 -0.002814
7.61769 10.86997 2.28155 0.000531 -0.000748 -0.002328
7.79145 7.48221 5.09190 -0.004661 -0.005320 0.006627
8.89748 7.56121 3.70364 -0.001583 0.000558 -0.000944
7.14269 7.60019 3.43443 -0.003335 0.002367 -0.002828
3.24470 9.24516 2.60546 0.001116 0.000966 0.000789
3.57394 8.76616 4.28923 -0.000123 0.002113 -0.001934
4.71225 8.32474 3.00195 -0.003284 -0.005689 -0.000489
5.16577 11.69420 1.55994 -0.008017 0.004102 -0.002123
3.07445 11.69032 4.41779 -0.003872 -0.009509 0.005227
11.24004 11.18936 4.00389 -0.000014 0.000784 -0.007438
10.71491 11.96624 6.26648 0.000257 0.010341 0.012962
14.14489 8.45733 6.14942 -0.005628 0.022681 -0.018586
13.48766 9.14968 3.90748 -0.027813 -0.070763 -0.074050
10.23579 7.46471 6.61322 -0.003000 -0.003698 0.002204
12.36400 7.76261 7.80597 -0.000442 0.002506 -0.001293
9.35739 9.53355 8.33419 -0.010189 0.000583 -0.002824
10.78564 9.81180 9.15819 0.001947 0.008796 0.009293
14.76505 11.39081 4.76604 -0.027901 -0.052295 -0.075319
14.22483 11.53953 6.32752 -0.156170 0.016334 -0.010723
19.29530 12.80141 8.44787 0.007762 0.000110 -0.003283
20.44273 12.39671 7.16579 0.050506 0.016002 -0.000437
18.53417 12.50600 4.66262 -0.017090 -0.016666 0.009000
16.53416 11.42200 8.46892 0.074293 0.044192 0.102370
15.90373 10.87111 6.91248 0.050392 -0.069129 0.034486
16.09552 12.61381 7.21186 0.026648 -0.004760 0.035881
17.89787 16.52162 6.90964 0.002790 0.001553 0.001099
17.98228 15.62355 8.44518 0.002185 0.003685 -0.002080
16.95882 15.03032 7.12300 0.002377 0.001594 0.001186
19.45992 15.03622 4.45329 0.000262 -0.003829 -0.001976
20.78725 16.03195 7.58404 0.002136 0.004156 -0.000125
19.48970 8.34121 5.12865 -0.003532 0.001603 0.003425
20.31911 8.03530 7.40226 0.000435 0.003117 -0.003047
15.94419 5.77447 6.01721 0.003626 -0.001004 0.003963
16.95189 7.27078 4.33141 0.004957 -0.006453 0.011005
15.92708 8.31990 8.54514 -0.017468 0.004514 -0.002289
16.52774 5.94234 8.62567 -0.003625 0.001130 -0.011797
18.29676 8.67904 9.97816 -0.012708 -0.032139 -0.013438
18.91111 7.12476 9.95113 -0.036498 0.020295 -0.015746
18.98524 5.38134 4.30070 0.007018 0.000533 -0.012942
18.53286 4.40434 5.58211 0.003194 -0.022897 0.004053
-----------------------------------------------------------------------------------
total drift: -0.021386 -0.011206 0.019786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4122937691 eV
energy without entropy= -383.4622748313 energy(sigma->0) = -383.42895412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.181
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.906
10 0.679 0.988 0.240 1.907
11 0.679 0.982 0.236 1.897
12 0.666 0.964 0.338 1.967
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.964 2.235 0.014 3.213
27 0.967 2.235 0.014 3.215
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.233 0.014 3.212
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 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 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 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 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 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
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): 737.348
User time (sec): 666.920
System time (sec): 70.428
Elapsed time (sec): 740.219
Maximum memory used (kb): 1305184.
Average memory used (kb): N/A
Minor page faults: 396114
Major page faults: 0
Voluntary context switches: 13035