iterations/neb0_image03_iter38_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:03:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.502- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.73 28 1.76
17 0.274 0.523 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.353- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.658- 70 1.01 69 1.01 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.468 0.578 0.412- 27 1.02
52 0.648 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.542 0.470- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.673- 29 1.01
70 0.635 0.356 0.672- 29 1.01
71 0.638 0.268 0.294- 30 1.02
72 0.622 0.219 0.380- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207905620 0.528244590 0.314005400
0.259616080 0.397856400 0.265750810
0.129509360 0.457063200 0.215338510
0.652821690 0.638003290 0.498369370
0.556856290 0.580067830 0.502194860
0.602538950 0.774872280 0.498233370
0.261665570 0.490961420 0.272361980
0.161252950 0.536589070 0.233039630
0.353256670 0.540688500 0.348874020
0.441874430 0.475422760 0.347771860
0.367567930 0.423200520 0.472988520
0.613439170 0.574132340 0.451255590
0.650271900 0.724491640 0.453437070
0.643312990 0.421366970 0.447499590
0.578375860 0.319818030 0.376855070
0.572956640 0.365442650 0.571248710
0.273962900 0.522898720 0.173717050
0.301908520 0.511507720 0.342721190
0.185705570 0.562603240 0.138821460
0.126045960 0.597601660 0.260929460
0.609727010 0.582504580 0.341576800
0.633352060 0.499475240 0.474975720
0.646695600 0.713252640 0.342905510
0.697717370 0.766128500 0.469340350
0.387885730 0.477616070 0.390329780
0.338233720 0.460803280 0.558410350
0.462876680 0.555733510 0.352502070
0.597941850 0.369031820 0.465204040
0.608599810 0.384508800 0.658163430
0.612908320 0.257054960 0.338563880
0.196238560 0.499695060 0.372459660
0.215847480 0.579127270 0.337833700
0.248848650 0.544452790 0.143385180
0.254402690 0.374564400 0.331299680
0.291288550 0.378674660 0.239021170
0.232849430 0.381049380 0.220874350
0.103032020 0.463536030 0.165231960
0.113865280 0.439556520 0.277566350
0.151782290 0.417043740 0.191843970
0.167010790 0.585730690 0.095999250
0.097532270 0.585149420 0.286354850
0.369706380 0.560760410 0.259346030
0.352021300 0.599288920 0.409876020
0.466313480 0.423775530 0.400925460
0.444146350 0.457534630 0.251527010
0.336177480 0.374154910 0.432433220
0.407078710 0.388907020 0.511881590
0.306684750 0.477439970 0.547062650
0.354141820 0.491716290 0.602078810
0.487142510 0.569901990 0.308963950
0.468146020 0.578059840 0.412448430
0.648491190 0.639236300 0.571398570
0.686935410 0.619614670 0.485889690
0.622761250 0.624218260 0.318958010
0.556534920 0.570858630 0.574504180
0.535868510 0.541879700 0.470331380
0.541763210 0.629341530 0.489681490
0.601665150 0.825297680 0.468772140
0.604541580 0.780474550 0.571235050
0.570403460 0.750797580 0.483279630
0.653900600 0.750985050 0.304738680
0.697974530 0.801029890 0.513986560
0.654678360 0.416259990 0.350434380
0.682546430 0.400982410 0.502167180
0.536472260 0.288249600 0.409624410
0.570058610 0.362832800 0.297260870
0.535693990 0.414635420 0.578715040
0.556216670 0.295668570 0.583625860
0.614759160 0.433056850 0.673329280
0.635401710 0.355579860 0.671963190
0.637534250 0.268231110 0.294469940
0.622436650 0.219010670 0.379643800
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)
0.20790562 0.52824459 0.31400540
0.25961608 0.39785640 0.26575081
0.12950936 0.45706320 0.21533851
0.65282169 0.63800329 0.49836937
0.55685629 0.58006783 0.50219486
0.60253895 0.77487228 0.49823337
0.26166557 0.49096142 0.27236198
0.16125295 0.53658907 0.23303963
0.35325667 0.54068850 0.34887402
0.44187443 0.47542276 0.34777186
0.36756793 0.42320052 0.47298852
0.61343917 0.57413234 0.45125559
0.65027190 0.72449164 0.45343707
0.64331299 0.42136697 0.44749959
0.57837586 0.31981803 0.37685507
0.57295664 0.36544265 0.57124871
0.27396290 0.52289872 0.17371705
0.30190852 0.51150772 0.34272119
0.18570557 0.56260324 0.13882146
0.12604596 0.59760166 0.26092946
0.60972701 0.58250458 0.34157680
0.63335206 0.49947524 0.47497572
0.64669560 0.71325264 0.34290551
0.69771737 0.76612850 0.46934035
0.38788573 0.47761607 0.39032978
0.33823372 0.46080328 0.55841035
0.46287668 0.55573351 0.35250207
0.59794185 0.36903182 0.46520404
0.60859981 0.38450880 0.65816343
0.61290832 0.25705496 0.33856388
0.19623856 0.49969506 0.37245966
0.21584748 0.57912727 0.33783370
0.24884865 0.54445279 0.14338518
0.25440269 0.37456440 0.33129968
0.29128855 0.37867466 0.23902117
0.23284943 0.38104938 0.22087435
0.10303202 0.46353603 0.16523196
0.11386528 0.43955652 0.27756635
0.15178229 0.41704374 0.19184397
0.16701079 0.58573069 0.09599925
0.09753227 0.58514942 0.28635485
0.36970638 0.56076041 0.25934603
0.35202130 0.59928892 0.40987602
0.46631348 0.42377553 0.40092546
0.44414635 0.45753463 0.25152701
0.33617748 0.37415491 0.43243322
0.40707871 0.38890702 0.51188159
0.30668475 0.47743997 0.54706265
0.35414182 0.49171629 0.60207881
0.48714251 0.56990199 0.30896395
0.46814602 0.57805984 0.41244843
0.64849119 0.63923630 0.57139857
0.68693541 0.61961467 0.48588969
0.62276125 0.62421826 0.31895801
0.55653492 0.57085863 0.57450418
0.53586851 0.54187970 0.47033138
0.54176321 0.62934153 0.48968149
0.60166515 0.82529768 0.46877214
0.60454158 0.78047455 0.57123505
0.57040346 0.75079758 0.48327963
0.65390060 0.75098505 0.30473868
0.69797453 0.80102989 0.51398656
0.65467836 0.41625999 0.35043438
0.68254643 0.40098241 0.50216718
0.53647226 0.28824960 0.40962441
0.57005861 0.36283280 0.29726087
0.53569399 0.41463542 0.57871504
0.55621667 0.29566857 0.58362586
0.61475916 0.43305685 0.67332928
0.63540171 0.35557986 0.67196319
0.63753425 0.26823111 0.29446994
0.62243665 0.21901067 0.37964380
position of ions in cartesian coordinates (Angst):
6.23716860 10.56489180 4.71008100
7.78848240 7.95712800 3.98626215
3.88528080 9.14126400 3.23007765
19.58465070 12.76006580 7.47554055
16.70568870 11.60135660 7.53292290
18.07616850 15.49744560 7.47350055
7.84996710 9.81922840 4.08542970
4.83758850 10.73178140 3.49559445
10.59770010 10.81377000 5.23311030
13.25623290 9.50845520 5.21657790
11.02703790 8.46401040 7.09482780
18.40317510 11.48264680 6.76883385
19.50815700 14.48983280 6.80155605
19.29938970 8.42733940 6.71249385
17.35127580 6.39636060 5.65282605
17.18869920 7.30885300 8.56873065
8.21888700 10.45797440 2.60575575
9.05725560 10.23015440 5.14081785
5.57116710 11.25206480 2.08232190
3.78137880 11.95203320 3.91394190
18.29181030 11.65009160 5.12365200
19.00056180 9.98950480 7.12463580
19.40086800 14.26505280 5.14358265
20.93152110 15.32257000 7.04010525
11.63657190 9.55232140 5.85494670
10.14701160 9.21606560 8.37615525
13.88630040 11.11467020 5.28753105
17.93825550 7.38063640 6.97806060
18.25799430 7.69017600 9.87245145
18.38724960 5.14109920 5.07845820
5.88715680 9.99390120 5.58689490
6.47542440 11.58254540 5.06750550
7.46545950 10.88905580 2.15077770
7.63208070 7.49128800 4.96949520
8.73865650 7.57349320 3.58531755
6.98548290 7.62098760 3.31311525
3.09096060 9.27072060 2.47847940
3.41595840 8.79113040 4.16349525
4.55346870 8.34087480 2.87765955
5.01032370 11.71461380 1.43998875
2.92596810 11.70298840 4.29532275
11.09119140 11.21520820 3.89019045
10.56063900 11.98577840 6.14814030
13.98940440 8.47551060 6.01388190
13.32439050 9.15069260 3.77290515
10.08532440 7.48309820 6.48649830
12.21236130 7.77814040 7.67822385
9.20054250 9.54879940 8.20593975
10.62425460 9.83432580 9.03118215
14.61427530 11.39803980 4.63445925
14.04438060 11.56119680 6.18672645
19.45473570 12.78472600 8.57097855
20.60806230 12.39229340 7.28834535
18.68283750 12.48436520 4.78437015
16.69604760 11.41717260 8.61756270
16.07605530 10.83759400 7.05497070
16.25289630 12.58683060 7.34522235
18.04995450 16.50595360 7.03158210
18.13624740 15.60949100 8.56852575
17.11210380 15.01595160 7.24919445
19.61701800 15.01970100 4.57108020
20.93923590 16.02059780 7.70979840
19.64035080 8.32519980 5.25651570
20.47639290 8.01964820 7.53250770
16.09416780 5.76499200 6.14436615
17.10175830 7.25665600 4.45891305
16.07081970 8.29270840 8.68072560
16.68650010 5.91337140 8.75438790
18.44277480 8.66113700 10.09993920
19.06205130 7.11159720 10.07944785
19.12602750 5.36462220 4.41704910
18.67309950 4.38021340 5.69465700
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2394
Maximum index for augmentation-charges 1419 (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) : 0.1448995E+04 (-0.4419850E+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 = 14188.56420713
-Hartree energ DENC = -19706.24180012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86315483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00112982
eigenvalues EBANDS = -1103.03903660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.99534760 eV
energy without entropy = 1448.99647741 energy(sigma->0) = 1448.99572420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224430E+04 (-0.1148325E+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 = 14188.56420713
-Hartree energ DENC = -19706.24180012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86315483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04121048
eigenvalues EBANDS = -2327.51104191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.56568260 eV
energy without entropy = 224.52447211 energy(sigma->0) = 224.55194577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871645E+03 (-0.5837119E+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 = 14188.56420713
-Hartree energ DENC = -19706.24180012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86315483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02835567
eigenvalues EBANDS = -2914.66270783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.59883814 eV
energy without entropy = -362.62719381 energy(sigma->0) = -362.60829003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7084795E+02 (-0.7062055E+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 = 14188.56420713
-Hartree energ DENC = -19706.24180012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86315483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932101
eigenvalues EBANDS = -2985.52162782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44679279 eV
energy without entropy = -433.48611380 energy(sigma->0) = -433.45989980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591776E+01 (-0.1589124E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2866191 magnetization
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42605E+01
rms(prec ) = 0.44231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -19706.24180012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86315483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03962519
eigenvalues EBANDS = -2987.11370845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03856924 eV
energy without entropy = -435.07819443 energy(sigma->0) = -435.05177764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597497E+02 (-0.1480896E+02)
number of electron 184.0000054 magnetization
augmentation part 6.3910328 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20135.05994993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17610641
PAW double counting = 10126.49985616 -9981.01125787
entropy T*S EENTRO = 0.05236560
eigenvalues EBANDS = -2532.52663675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06360367 eV
energy without entropy = -389.11596926 energy(sigma->0) = -389.08105886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469881E+01 (-0.1319086E+01)
number of electron 184.0000054 magnetization
augmentation part 6.1016127 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20277.91128660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38073875
PAW double counting = 15024.11522728 -14879.34869688
entropy T*S EENTRO = 0.03807955
eigenvalues EBANDS = -2393.67369754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59372271 eV
energy without entropy = -385.63180226 energy(sigma->0) = -385.60641589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1464536E+01 (-0.1887237E+00)
number of electron 184.0000054 magnetization
augmentation part 6.1934367 magnetization
Broyden mixing:
rms(total) = 0.43671E+00 rms(broyden)= 0.43662E+00
rms(prec ) = 0.45707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.2239 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20351.10759188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38930720
PAW double counting = 17252.77052674 -17108.21806782
entropy T*S EENTRO = 0.05022759
eigenvalues EBANDS = -2322.81950149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12918693 eV
energy without entropy = -384.17941452 energy(sigma->0) = -384.14592946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5332126E+00 (-0.1366089E+00)
number of electron 184.0000053 magnetization
augmentation part 6.1731578 magnetization
Broyden mixing:
rms(total) = 0.13098E+00 rms(broyden)= 0.13079E+00
rms(prec ) = 0.14978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
2.3179 1.0542 1.0542 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20431.37279571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37882806
PAW double counting = 18866.67813947 -18722.41465962
entropy T*S EENTRO = 0.03038337
eigenvalues EBANDS = -2245.70178262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59597433 eV
energy without entropy = -383.62635769 energy(sigma->0) = -383.60610211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7627892E-01 (-0.2791975E-01)
number of electron 184.0000053 magnetization
augmentation part 6.1602371 magnetization
Broyden mixing:
rms(total) = 0.10539E+00 rms(broyden)= 0.10523E+00
rms(prec ) = 0.12161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.3104 1.1021 0.9950 0.7194 0.7194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20452.17872899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05500499
PAW double counting = 19023.18023258 -18878.90985486
entropy T*S EENTRO = 0.03962066
eigenvalues EBANDS = -2225.51188250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51969540 eV
energy without entropy = -383.55931606 energy(sigma->0) = -383.53290229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2357603E-01 (-0.1988680E-01)
number of electron 184.0000052 magnetization
augmentation part 6.1545462 magnetization
Broyden mixing:
rms(total) = 0.84184E-01 rms(broyden)= 0.84004E-01
rms(prec ) = 0.10064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.2404 1.3770 1.0457 1.0457 0.8758 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20459.82359502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19952369
PAW double counting = 19024.94572514 -18880.64725319
entropy T*S EENTRO = 0.04251801
eigenvalues EBANDS = -2218.01895072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49611937 eV
energy without entropy = -383.53863738 energy(sigma->0) = -383.51029204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1560115E-01 (-0.2395126E-01)
number of electron 184.0000053 magnetization
augmentation part 6.1562215 magnetization
Broyden mixing:
rms(total) = 0.10700E+00 rms(broyden)= 0.10675E+00
rms(prec ) = 0.12270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
2.1636 1.6208 1.0788 1.0788 0.7441 0.4287 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20473.64836230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40694574
PAW double counting = 18996.93790957 -18852.58064376
entropy T*S EENTRO = 0.04730199
eigenvalues EBANDS = -2204.44958218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48051821 eV
energy without entropy = -383.52782020 energy(sigma->0) = -383.49628554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2318995E-01 (-0.8677395E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1577510 magnetization
Broyden mixing:
rms(total) = 0.41934E-01 rms(broyden)= 0.41719E-01
rms(prec ) = 0.56138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.2305 2.2305 1.1055 1.1055 0.7914 0.7914 0.3588 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20480.41467415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51340460
PAW double counting = 18987.53725457 -18843.15950357
entropy T*S EENTRO = 0.04942289
eigenvalues EBANDS = -2197.78914533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45732827 eV
energy without entropy = -383.50675116 energy(sigma->0) = -383.47380256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1294775E-01 (-0.2313678E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1531064 magnetization
Broyden mixing:
rms(total) = 0.40844E-01 rms(broyden)= 0.40821E-01
rms(prec ) = 0.51464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.4142 2.4142 1.1337 1.1337 1.0549 1.0549 0.6704 0.3451 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20497.36142351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81755622
PAW double counting = 18983.76490109 -18839.35430823
entropy T*S EENTRO = 0.04958376
eigenvalues EBANDS = -2181.16660257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44438052 eV
energy without entropy = -383.49396428 energy(sigma->0) = -383.46090844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2051235E-03 (-0.3447112E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1494325 magnetization
Broyden mixing:
rms(total) = 0.35101E-01 rms(broyden)= 0.34941E-01
rms(prec ) = 0.43120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.5939 2.5939 1.1934 1.1934 1.0239 1.0239 0.7257 0.7257 0.3417 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20510.53414213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00750074
PAW double counting = 18970.38556756 -18825.95819628
entropy T*S EENTRO = 0.05110059
eigenvalues EBANDS = -2168.20191861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44417540 eV
energy without entropy = -383.49527599 energy(sigma->0) = -383.46120893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2975389E-02 (-0.6610486E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1497013 magnetization
Broyden mixing:
rms(total) = 0.17979E-01 rms(broyden)= 0.17913E-01
rms(prec ) = 0.24185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.7286 2.7286 1.2844 1.2844 1.0317 1.0317 0.8354 0.8354 0.5951 0.3430
0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20518.80884322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09117946
PAW double counting = 18954.69890179 -18810.25518463
entropy T*S EENTRO = 0.04926111
eigenvalues EBANDS = -2160.02837802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44715078 eV
energy without entropy = -383.49641189 energy(sigma->0) = -383.46357115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5952047E-02 (-0.3127638E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1497021 magnetization
Broyden mixing:
rms(total) = 0.13127E-01 rms(broyden)= 0.13104E-01
rms(prec ) = 0.18463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
3.4719 2.5103 1.2486 1.2486 1.1106 1.1106 1.0427 0.8731 0.8731 0.5467
0.3428 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20525.32599882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15464445
PAW double counting = 18943.87839303 -18799.42686778
entropy T*S EENTRO = 0.05025558
eigenvalues EBANDS = -2153.58944202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45310283 eV
energy without entropy = -383.50335841 energy(sigma->0) = -383.46985469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7189208E-02 (-0.2618823E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1486873 magnetization
Broyden mixing:
rms(total) = 0.18442E-01 rms(broyden)= 0.18382E-01
rms(prec ) = 0.21986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
3.6969 2.5034 1.5447 1.5447 1.0778 1.0778 0.9354 0.9354 0.7338 0.7338
0.3431 0.3431 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20532.34034247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22069025
PAW double counting = 18936.30317870 -18791.84645154
entropy T*S EENTRO = 0.04862900
eigenvalues EBANDS = -2146.65190870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46029204 eV
energy without entropy = -383.50892104 energy(sigma->0) = -383.47650171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6537188E-02 (-0.2080778E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1489635 magnetization
Broyden mixing:
rms(total) = 0.11524E-01 rms(broyden)= 0.11443E-01
rms(prec ) = 0.13983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
4.5491 2.4067 1.8579 1.2247 1.2247 1.1284 1.1284 0.9798 0.9798 0.7115
0.7115 0.3432 0.3432 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20535.84916975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23893594
PAW double counting = 18934.44346182 -18789.98572670
entropy T*S EENTRO = 0.05030335
eigenvalues EBANDS = -2143.17054662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46682923 eV
energy without entropy = -383.51713258 energy(sigma->0) = -383.48359701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8269323E-02 (-0.1500059E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1487567 magnetization
Broyden mixing:
rms(total) = 0.79531E-02 rms(broyden)= 0.79426E-02
rms(prec ) = 0.93035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
5.2563 2.4040 2.4040 1.5370 1.5370 1.2404 0.9452 0.9452 1.0279 0.8126
0.8126 0.7604 0.3432 0.3432 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20540.86755126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26392875
PAW double counting = 18931.83545339 -18787.37597379
entropy T*S EENTRO = 0.04975437
eigenvalues EBANDS = -2138.18662273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47509855 eV
energy without entropy = -383.52485292 energy(sigma->0) = -383.49168334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9219229E-02 (-0.1494990E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1483505 magnetization
Broyden mixing:
rms(total) = 0.83973E-02 rms(broyden)= 0.83615E-02
rms(prec ) = 0.93271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
6.1309 2.7850 2.4570 1.4640 1.4640 0.9772 0.9772 1.1260 1.0592 1.0592
0.7193 0.6964 0.6964 0.3432 0.3432 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20543.63087995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26426027
PAW double counting = 18933.94155894 -18789.48301103
entropy T*S EENTRO = 0.04924893
eigenvalues EBANDS = -2135.43140767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48431778 eV
energy without entropy = -383.53356670 energy(sigma->0) = -383.50073409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2675976E-02 (-0.2791659E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1481902 magnetization
Broyden mixing:
rms(total) = 0.54069E-02 rms(broyden)= 0.53878E-02
rms(prec ) = 0.60436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
6.4776 2.9399 2.4313 1.3974 1.3974 1.0910 1.0910 1.2277 0.9741 0.9741
0.7993 0.7993 0.7725 0.7725 0.3432 0.3432 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20544.50725743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26407392
PAW double counting = 18935.50782233 -18791.04938072
entropy T*S EENTRO = 0.04974525
eigenvalues EBANDS = -2134.55790984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48699375 eV
energy without entropy = -383.53673901 energy(sigma->0) = -383.50357551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1836006E-02 (-0.1397699E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1483832 magnetization
Broyden mixing:
rms(total) = 0.20064E-02 rms(broyden)= 0.20005E-02
rms(prec ) = 0.25029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
6.9306 3.1650 2.3983 1.2593 1.2593 1.3430 1.2298 1.2298 1.1898 1.1898
0.8828 0.8828 0.7473 0.7219 0.7219 0.3432 0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20544.82318191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26063086
PAW double counting = 18936.32994637 -18791.87092571
entropy T*S EENTRO = 0.04963991
eigenvalues EBANDS = -2134.24085201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48882976 eV
energy without entropy = -383.53846967 energy(sigma->0) = -383.50537640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2835242E-02 (-0.1194577E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1483732 magnetization
Broyden mixing:
rms(total) = 0.13931E-02 rms(broyden)= 0.13913E-02
rms(prec ) = 0.17546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
7.5016 3.7272 2.3563 2.3563 1.2105 1.2105 1.1766 1.1766 1.2145 1.2145
0.8952 0.8952 0.9323 0.7755 0.7379 0.7379 0.3432 0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.09702745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25488938
PAW double counting = 18938.56480252 -18794.10564579
entropy T*S EENTRO = 0.04967321
eigenvalues EBANDS = -2133.96426960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49166500 eV
energy without entropy = -383.54133821 energy(sigma->0) = -383.50822274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2087220E-02 (-0.1155774E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1483176 magnetization
Broyden mixing:
rms(total) = 0.18253E-02 rms(broyden)= 0.18187E-02
rms(prec ) = 0.20538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
7.8923 4.2403 2.4722 2.4722 1.2905 1.2905 1.1698 1.1698 1.2241 1.2241
1.0618 0.9014 0.9014 0.8703 0.8703 0.7546 0.7546 0.3432 0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.30061812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25020858
PAW double counting = 18939.74504569 -18795.28556808
entropy T*S EENTRO = 0.04954438
eigenvalues EBANDS = -2133.75827739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49375222 eV
energy without entropy = -383.54329660 energy(sigma->0) = -383.51026701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7824369E-03 (-0.4084511E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1482669 magnetization
Broyden mixing:
rms(total) = 0.61228E-03 rms(broyden)= 0.60683E-03
rms(prec ) = 0.72586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
8.0162 4.6865 2.5431 2.5431 1.2735 1.2735 1.3680 1.3680 1.2074 1.2074
1.2022 0.9179 0.9179 0.7476 0.7476 0.8569 0.7903 0.7903 0.3432 0.3432
0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.36720198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24934984
PAW double counting = 18939.64205711 -18795.18280179
entropy T*S EENTRO = 0.04962000
eigenvalues EBANDS = -2133.69147057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49453466 eV
energy without entropy = -383.54415466 energy(sigma->0) = -383.51107466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3382496E-03 (-0.1050139E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1482389 magnetization
Broyden mixing:
rms(total) = 0.48763E-03 rms(broyden)= 0.48620E-03
rms(prec ) = 0.56830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
8.2913 5.0832 2.6287 2.6287 1.5492 1.5492 1.2820 1.2820 1.3421 1.0791
1.0791 1.0578 1.0578 0.8741 0.8741 0.8149 0.8149 0.7465 0.7465 0.3432
0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.39684836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24912629
PAW double counting = 18939.22675983 -18794.76757542
entropy T*S EENTRO = 0.04964548
eigenvalues EBANDS = -2133.66189347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49487291 eV
energy without entropy = -383.54451839 energy(sigma->0) = -383.51142140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1925982E-03 (-0.6091464E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1482447 magnetization
Broyden mixing:
rms(total) = 0.41061E-03 rms(broyden)= 0.40999E-03
rms(prec ) = 0.46493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
8.4366 5.5992 3.0616 2.4528 2.1859 1.3145 1.3145 1.3486 1.3486 1.1382
1.1382 1.0952 1.0952 0.9108 0.9108 0.8344 0.7585 0.7585 0.7923 0.7923
0.3432 0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.41560921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24897505
PAW double counting = 18938.88862568 -18794.42941054
entropy T*S EENTRO = 0.04964561
eigenvalues EBANDS = -2133.64320481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49506551 eV
energy without entropy = -383.54471112 energy(sigma->0) = -383.51161404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1094381E-03 (-0.4279763E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1482716 magnetization
Broyden mixing:
rms(total) = 0.29817E-03 rms(broyden)= 0.29755E-03
rms(prec ) = 0.33241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
8.5169 5.7232 3.2299 2.4727 2.2434 1.2892 1.2892 1.2442 1.2442 1.2628
1.2628 1.0201 1.0201 0.9985 0.9985 0.8867 0.8867 0.7524 0.7524 0.8005
0.8005 0.3432 0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.43112654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24888647
PAW double counting = 18938.65023824 -18794.19099077
entropy T*S EENTRO = 0.04963025
eigenvalues EBANDS = -2133.62772532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49517494 eV
energy without entropy = -383.54480520 energy(sigma->0) = -383.51171836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3320701E-04 (-0.1269889E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1482721 magnetization
Broyden mixing:
rms(total) = 0.16419E-03 rms(broyden)= 0.16391E-03
rms(prec ) = 0.18904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
8.5905 6.0034 3.5899 2.4017 2.2632 1.5762 1.5762 1.3304 1.3304 1.3746
1.1179 1.1179 1.1783 1.1783 0.9113 0.9113 0.9004 0.9004 0.7538 0.7538
0.8158 0.8158 0.3432 0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.44096293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24899582
PAW double counting = 18938.57893776 -18794.11969782
entropy T*S EENTRO = 0.04962628
eigenvalues EBANDS = -2133.61801998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49520815 eV
energy without entropy = -383.54483443 energy(sigma->0) = -383.51175024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4074465E-04 (-0.1746736E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1482571 magnetization
Broyden mixing:
rms(total) = 0.11885E-03 rms(broyden)= 0.11828E-03
rms(prec ) = 0.13174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
8.7302 6.2906 3.8257 2.5343 2.3785 2.1029 1.2825 1.2825 1.2790 1.2790
1.1946 1.1946 1.0991 1.0991 0.9583 0.9583 0.9283 0.9283 0.7538 0.7538
0.8590 0.8195 0.8195 0.3432 0.3432 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.45515568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24917735
PAW double counting = 18938.60184720 -18794.14261992
entropy T*S EENTRO = 0.04962139
eigenvalues EBANDS = -2133.60403196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49524890 eV
energy without entropy = -383.54487028 energy(sigma->0) = -383.51178936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1229932E-04 (-0.5651372E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1482521 magnetization
Broyden mixing:
rms(total) = 0.10187E-03 rms(broyden)= 0.10174E-03
rms(prec ) = 0.11126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
8.7672 6.3859 4.0509 2.6073 2.4690 1.9733 1.2728 1.2728 1.2533 1.2533
1.3370 1.3370 1.1175 1.1175 1.0515 1.0515 0.9063 0.9063 0.7550 0.7550
0.8247 0.8080 0.8080 0.3432 0.3432 0.4077 0.6722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.45753843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24907714
PAW double counting = 18938.67233838 -18794.21311289
entropy T*S EENTRO = 0.04962231
eigenvalues EBANDS = -2133.60156043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49526120 eV
energy without entropy = -383.54488351 energy(sigma->0) = -383.51180197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5112503E-05 (-0.3744474E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1482521 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14188.56420713
-Hartree energ DENC = -20545.45787825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24902570
PAW double counting = 18938.67091618 -18794.21167670
entropy T*S EENTRO = 0.04962517
eigenvalues EBANDS = -2133.60119115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49526631 eV
energy without entropy = -383.54489148 energy(sigma->0) = -383.51180803
--------------------------------------------------------------------------------------------------------
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 -57.5800 2 -57.4071 3 -57.9737 4 -57.6468 5 -57.5653
6 -58.0373 7 -93.0572 8 -93.5179 9 -93.0360 10 -92.7752
11 -92.7785 12 -93.1792 13 -93.5820 14 -93.1445 15 -92.8065
16 -92.8336 17 -79.3529 18 -79.6984 19 -80.4373 20 -80.2411
21 -79.5304 22 -79.8282 23 -80.5013 24 -80.2926 25 -71.9762
26 -72.2309 27 -72.2356 28 -71.9521 29 -72.1777 30 -72.3177
31 -41.7063 32 -41.6118 33 -43.4047 34 -41.2142 35 -41.1664
36 -41.2720 37 -41.7702 38 -41.8029 39 -41.7359 40 -44.7615
41 -44.6862 42 -39.7472 43 -39.7670 44 -39.6970 45 -39.7919
46 -39.7251 47 -39.8164 48 -42.9234 49 -42.9212 50 -42.8889
51 -42.9575 52 -41.7821 53 -41.6948 54 -43.5490 55 -41.3911
56 -41.3406 57 -41.4731 58 -41.8198 59 -41.8514 60 -41.7972
61 -44.8080 62 -44.7552 63 -39.8843 64 -39.8418 65 -39.8398
66 -39.7792 67 -39.7813 68 -39.8153 69 -42.9509 70 -42.9833
71 -43.0367 72 -43.0197
E-fermi : -5.1965 XC(G=0): -1.0345 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0601 2.00000
2 -25.0127 2.00000
3 -24.5155 2.00000
4 -24.4533 2.00000
5 -24.1694 2.00000
6 -24.0413 2.00000
7 -23.6646 2.00000
8 -23.5152 2.00000
9 -20.5240 2.00000
10 -20.5201 2.00000
11 -20.3437 2.00000
12 -20.3259 2.00000
13 -19.5671 2.00000
14 -19.5364 2.00000
15 -17.3063 2.00000
16 -17.2313 2.00000
17 -16.8206 2.00000
18 -16.7034 2.00000
19 -16.4146 2.00000
20 -16.2752 2.00000
21 -13.7250 2.00000
22 -13.5914 2.00000
23 -13.3813 2.00000
24 -13.2311 2.00000
25 -12.8159 2.00000
26 -12.7655 2.00000
27 -12.5548 2.00000
28 -12.5134 2.00000
29 -12.2721 2.00000
30 -12.1378 2.00000
31 -11.7146 2.00000
32 -11.6214 2.00000
33 -11.4362 2.00000
34 -11.3583 2.00000
35 -11.3246 2.00000
36 -11.2654 2.00000
37 -10.5663 2.00000
38 -10.5255 2.00000
39 -10.2594 2.00000
40 -10.1826 2.00000
41 -10.0125 2.00000
42 -9.9301 2.00000
43 -9.8577 2.00000
44 -9.7888 2.00000
45 -9.6570 2.00000
46 -9.6355 2.00000
47 -9.5547 2.00000
48 -9.4973 2.00000
49 -9.4533 2.00000
50 -9.3841 2.00000
51 -9.2994 2.00000
52 -9.1956 2.00000
53 -9.1460 2.00000
54 -9.0929 2.00000
55 -9.0747 2.00000
56 -8.9436 2.00000
57 -8.8086 2.00000
58 -8.7191 2.00000
59 -8.6434 2.00000
60 -8.6368 2.00000
61 -8.4831 2.00000
62 -8.4474 2.00000
63 -8.2286 2.00000
64 -8.1890 2.00000
65 -8.1043 2.00000
66 -8.0708 2.00000
67 -7.9327 2.00000
68 -7.9185 2.00000
69 -7.8519 2.00000
70 -7.7949 2.00000
71 -7.5420 2.00000
72 -7.4722 2.00000
73 -7.4453 2.00000
74 -7.3501 2.00000
75 -7.2019 2.00000
76 -7.1054 2.00000
77 -7.0808 2.00000
78 -7.0160 2.00000
79 -6.8854 2.00000
80 -6.8387 2.00000
81 -6.7814 2.00000
82 -6.7310 2.00000
83 -6.7018 2.00000
84 -6.5567 2.00000
85 -6.1075 2.00000
86 -6.0539 2.00000
87 -5.9441 2.00000
88 -5.8959 2.00001
89 -5.4073 2.05972
90 -5.3901 2.04297
91 -5.3617 1.99269
92 -5.3323 1.90461
93 -0.8345 -0.00000
94 -0.7642 -0.00000
95 -0.3770 -0.00000
96 -0.3255 -0.00000
97 -0.2007 -0.00000
98 -0.1108 -0.00000
99 -0.0486 -0.00000
100 -0.0291 -0.00000
101 0.1475 0.00000
102 0.2463 0.00000
103 0.2843 0.00000
104 0.3369 0.00000
105 0.3819 0.00000
106 0.4052 0.00000
107 0.5183 0.00000
108 0.5260 0.00000
109 0.5504 0.00000
110 0.6088 0.00000
111 0.6387 0.00000
112 0.6643 0.00000
113 0.6776 0.00000
114 0.7006 0.00000
115 0.7516 0.00000
116 0.7741 0.00000
117 0.8052 0.00000
118 0.8173 0.00000
119 0.8349 0.00000
120 0.8510 0.00000
121 0.9065 0.00000
122 0.9233 0.00000
123 0.9307 0.00000
124 1.0508 0.00000
125 1.0574 0.00000
126 1.0835 0.00000
127 1.0947 0.00000
128 1.1158 0.00000
129 1.1588 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.446 -0.003 0.005 -18.661 0.005 -0.010
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.003 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.100 0.199 -0.037 0.015 0.031 -0.006
-3.079 1.333 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.199 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.602 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 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5007.16845 3846.32226 5335.06076 625.59275 -449.81066 1348.56327
Hartree 6994.50459 5972.59302 7578.36073 530.05590 -380.32481 1305.86980
E(xc) -723.89027 -724.13972 -723.96823 0.26300 -0.30081 -0.09383
Local -13993.05810-11806.95206-14881.86345 -1148.92673 808.94304 -2656.88790
n-local -65.49646 -62.75562 -64.63971 -0.14125 -0.03846 -1.65088
augment 10.96464 10.15870 10.09467 -0.31151 1.44268 -0.03576
Kinetic 2746.70088 2741.43017 2722.80016 -6.40676 20.21367 4.43739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3435292 -10.5805103 -11.3923251 0.1254031 0.1246547 0.2020978
in kB -1.8413520 -1.8835393 -2.0280583 0.0223242 0.0221910 0.0359774
external PRESSURE = -1.9176499 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
-----------------------------------------------------------------------------------------------
0.959E+02 -.315E+02 -.107E+03 -.948E+02 0.302E+02 0.104E+03 -.111E+01 0.134E+01 0.327E+01 0.113E-03 -.499E-04 0.594E-04
0.554E+02 0.183E+03 0.263E+02 -.551E+02 -.180E+03 -.260E+02 -.328E+00 -.308E+01 -.304E+00 0.138E-03 0.464E-04 0.554E-04
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.248E+02 -.167E+01 -.255E+01 -.250E+00 0.978E-04 0.596E-04 0.211E-04
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0.784E+02 -.576E+02 -.944E+02 -.754E+02 0.571E+02 0.933E+02 -.296E+01 0.411E+00 0.102E+01 -.232E-03 0.128E-03 -.132E-04
0.540E+02 -.149E+03 -.624E+02 -.518E+02 0.147E+03 0.611E+02 -.224E+01 0.168E+01 0.123E+01 -.436E-04 -.175E-03 0.621E-04
0.809E+02 0.537E+02 -.299E+01 -.832E+02 -.556E+02 0.136E+01 0.238E+01 0.191E+01 0.161E+01 0.664E-04 -.714E-04 -.394E-04
0.115E+03 0.233E+02 -.205E+02 -.115E+03 -.262E+02 0.223E+02 0.149E+00 0.281E+01 -.170E+01 0.403E-04 0.154E-04 0.558E-04
-.253E+02 -.160E+03 0.246E+02 0.269E+02 0.163E+03 -.259E+02 -.164E+01 -.250E+01 0.130E+01 0.528E-03 -.136E-03 0.170E-03
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0.546E+02 0.987E+02 0.866E+02 -.565E+02 -.991E+02 -.883E+02 0.179E+01 0.435E+00 0.160E+01 -.799E-03 0.351E-03 -.147E-03
0.783E+02 0.110E+03 -.100E+03 -.796E+02 -.110E+03 0.102E+03 0.147E+01 0.232E+00 -.169E+01 -.692E-04 0.153E-03 0.838E-03
-.881E+02 -.593E+02 0.262E+03 0.124E+03 0.550E+02 -.273E+03 -.354E+02 0.434E+01 0.109E+02 0.267E-03 -.117E-03 0.978E-04
0.715E+02 -.564E+02 -.101E+03 -.783E+02 0.534E+02 0.118E+03 0.672E+01 0.301E+01 -.171E+02 0.640E-03 -.101E-03 0.857E-04
0.622E+02 -.112E+03 0.243E+03 -.282E+02 0.104E+03 -.241E+03 -.340E+02 0.872E+01 -.145E+01 0.194E-03 -.180E-03 0.404E-04
0.231E+03 -.228E+03 -.537E+02 -.215E+03 0.262E+03 0.459E+02 -.161E+02 -.332E+02 0.782E+01 0.193E-03 -.486E-05 0.129E-03
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-.306E+03 -.172E+03 -.283E+02 0.333E+03 0.158E+03 0.485E+01 -.264E+02 0.138E+02 0.234E+02 -.162E-03 -.232E-03 -.547E-05
-.990E+01 0.492E+02 -.861E+01 0.978E+01 -.507E+02 0.930E+01 0.835E-01 0.142E+01 -.676E+00 0.177E-03 0.235E-03 0.145E-03
0.947E+02 0.420E+02 -.202E+03 -.936E+02 -.575E+02 0.205E+03 -.107E+01 0.156E+02 -.342E+01 0.120E-03 0.118E-03 -.174E-03
0.165E+01 -.123E+03 0.694E+02 -.162E+02 0.123E+03 -.752E+02 0.146E+02 -.660E+00 0.570E+01 -.740E-03 0.325E-04 -.128E-03
-.366E+02 0.126E+03 0.229E+00 0.357E+02 -.127E+03 0.125E+00 0.867E+00 0.707E+00 -.293E+00 -.195E-03 0.646E-03 0.697E-03
-.653E+02 0.783E+02 -.208E+03 0.521E+02 -.836E+02 0.214E+03 0.129E+02 0.527E+01 -.539E+01 -.232E-03 0.525E-04 0.338E-03
-.704E+02 0.182E+03 0.100E+03 0.564E+02 -.183E+03 -.106E+03 0.140E+02 0.124E+01 0.614E+01 0.202E-03 0.379E-05 0.636E-04
0.435E+02 0.277E+02 -.720E+02 -.451E+02 -.303E+02 0.762E+02 0.163E+01 0.270E+01 -.421E+01 0.264E-04 0.668E-05 0.180E-04
0.832E+01 -.739E+02 -.425E+02 -.718E+01 0.788E+02 0.442E+02 -.115E+01 -.486E+01 -.176E+01 0.191E-04 -.269E-04 0.212E-04
0.439E+02 -.487E+02 0.769E+02 -.499E+02 0.522E+02 -.808E+02 0.605E+01 -.358E+01 0.390E+01 0.427E-04 -.229E-04 0.603E-05
0.261E+02 0.633E+02 -.495E+02 -.269E+02 -.657E+02 0.544E+02 0.726E+00 0.233E+01 -.481E+01 0.438E-04 0.172E-04 0.303E-05
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0.490E+02 0.581E+02 0.411E+02 -.529E+02 -.598E+02 -.444E+02 0.386E+01 0.169E+01 0.329E+01 0.465E-04 0.616E-05 0.123E-04
0.713E+02 0.140E+02 0.469E+02 -.752E+02 -.134E+02 -.506E+02 0.387E+01 -.577E+00 0.367E+01 0.395E-04 0.525E-05 0.158E-04
0.563E+02 0.403E+02 -.475E+02 -.586E+02 -.421E+02 0.520E+02 0.228E+01 0.176E+01 -.450E+01 0.291E-04 0.227E-04 -.301E-06
0.276E+01 0.678E+02 0.276E+02 0.469E+00 -.718E+02 -.293E+02 -.324E+01 0.395E+01 0.174E+01 0.129E-04 0.305E-04 0.750E-05
0.644E+02 -.604E+02 0.928E+02 -.691E+02 0.644E+02 -.984E+02 0.463E+01 -.402E+01 0.561E+01 0.351E-04 -.302E-04 0.396E-05
0.113E+03 0.435E+00 -.442E+02 -.120E+03 -.232E+01 0.475E+02 0.739E+01 0.188E+01 -.329E+01 0.857E-04 0.132E-04 0.736E-06
-.125E+02 -.347E+02 0.485E+02 0.135E+02 0.356E+02 -.515E+02 -.104E+01 -.876E+00 0.287E+01 0.660E-04 -.438E-04 0.836E-04
0.781E+01 -.627E+02 -.273E+02 -.789E+01 0.652E+02 0.293E+02 0.663E-01 -.247E+01 -.191E+01 0.680E-04 -.893E-04 0.766E-06
-.143E+02 0.408E+02 -.861E+01 0.158E+02 -.429E+02 0.102E+02 -.150E+01 0.210E+01 -.162E+01 -.156E-03 0.108E-03 -.396E-04
-.734E+01 0.232E+02 0.561E+02 0.744E+01 -.240E+02 -.592E+02 -.139E+00 0.752E+00 0.301E+01 -.523E-04 0.776E-04 0.936E-04
0.256E+02 0.598E+02 -.148E+01 -.276E+02 -.619E+02 0.212E+00 0.195E+01 0.205E+01 0.126E+01 0.522E-04 0.801E-04 0.107E-04
-.173E+02 0.438E+02 -.313E+02 0.198E+02 -.452E+02 0.326E+02 -.248E+01 0.146E+01 -.123E+01 -.620E-04 0.928E-04 -.649E-04
0.856E+02 -.193E+02 -.257E+02 -.924E+02 0.216E+02 0.246E+02 0.673E+01 -.227E+01 0.116E+01 0.129E-03 -.187E-04 0.492E-06
-.186E+02 -.438E+02 -.780E+02 0.219E+02 0.480E+02 0.827E+02 -.333E+01 -.425E+01 -.467E+01 -.360E-04 -.446E-04 -.110E-03
-.446E+02 -.374E+02 0.665E+02 0.497E+02 0.395E+02 -.712E+02 -.508E+01 -.206E+01 0.466E+01 -.173E-03 -.393E-04 0.654E-04
-.122E+01 -.549E+02 -.596E+02 0.224E+01 0.582E+02 0.660E+02 -.105E+01 -.324E+01 -.636E+01 -.115E-03 -.792E-04 -.125E-03
-.202E+02 -.103E+02 -.858E+02 0.197E+02 0.103E+02 0.910E+02 0.582E+00 -.739E-01 -.523E+01 -.240E-04 0.204E-04 0.340E-05
-.937E+02 0.160E+02 -.763E+01 0.987E+02 -.178E+02 0.679E+01 -.492E+01 0.179E+01 0.852E+00 -.303E-04 0.210E-04 -.568E-05
-.373E+02 -.617E+02 0.752E+02 0.404E+02 0.684E+02 -.782E+02 -.312E+01 -.674E+01 0.296E+01 0.121E-04 0.857E-04 -.485E-04
0.148E+02 -.474E+01 -.814E+02 -.149E+02 0.382E+01 0.867E+02 0.105E+00 0.924E+00 -.530E+01 -.535E-04 0.268E-04 0.572E-04
0.419E+02 0.261E+02 0.533E+01 -.451E+02 -.299E+02 -.766E+01 0.311E+01 0.379E+01 0.235E+01 -.136E-03 0.180E-04 -.467E-04
0.414E+02 -.645E+02 -.945E+01 -.436E+02 0.693E+02 0.855E+01 0.223E+01 -.476E+01 0.896E+00 -.777E-04 0.311E-04 -.125E-04
0.113E+02 -.817E+02 0.141E+02 -.115E+02 0.866E+02 -.162E+02 0.186E+00 -.492E+01 0.214E+01 -.142E-04 -.632E-04 0.211E-04
0.436E+01 -.354E+02 -.733E+02 -.412E+01 0.359E+02 0.786E+02 -.217E+00 -.564E+00 -.531E+01 -.166E-04 -.338E-04 0.289E-04
0.621E+02 -.147E+02 -.411E+00 -.668E+02 0.124E+02 -.681E+00 0.475E+01 0.231E+01 0.109E+01 -.118E-04 -.336E-04 0.130E-04
-.333E+02 -.891E+02 0.868E+02 0.352E+02 0.954E+02 -.918E+02 -.184E+01 -.629E+01 0.504E+01 -.176E-04 -.535E-04 -.160E-04
-.368E+02 -.904E+02 -.714E+02 0.371E+02 0.965E+02 0.772E+02 -.316E+00 -.608E+01 -.573E+01 -.219E-04 -.603E-04 -.149E-05
-.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.541E+02 -.706E+00 0.156E+00 0.297E+01 0.808E-04 0.109E-03 -.589E-04
-.711E+02 0.257E+02 -.191E+02 0.735E+02 -.265E+02 0.208E+02 -.244E+01 0.839E+00 -.170E+01 0.717E-04 0.362E-04 0.536E-04
0.375E+02 0.435E+02 -.241E+00 -.401E+02 -.448E+02 0.124E+01 0.264E+01 0.132E+01 -.974E+00 -.240E-03 0.860E-06 0.383E-04
0.707E+01 0.115E+01 0.521E+02 -.760E+01 0.612E+00 -.545E+02 0.545E+00 -.178E+01 0.247E+01 -.138E-03 0.157E-03 -.117E-03
0.374E+02 -.272E+01 -.278E+02 -.397E+02 0.471E+01 0.280E+02 0.232E+01 -.201E+01 -.241E+00 -.735E-04 0.557E-04 0.678E-04
0.182E+02 0.570E+02 -.251E+02 -.193E+02 -.598E+02 0.255E+02 0.106E+01 0.286E+01 -.413E+00 -.429E-04 0.749E-05 0.883E-04
-.273E+02 -.582E+02 -.553E+02 0.286E+02 0.652E+02 0.570E+02 -.125E+01 -.694E+01 -.170E+01 -.591E-04 -.169E-03 -.487E-05
-.757E+02 0.574E+02 -.455E+02 0.816E+02 -.617E+02 0.471E+02 -.575E+01 0.421E+01 -.158E+01 -.170E-03 0.134E-03 -.771E-05
-.702E+02 0.114E+02 0.648E+02 0.754E+02 -.985E+01 -.696E+02 -.517E+01 -.156E+01 0.478E+01 0.258E-03 0.807E-04 -.220E-03
-.347E+02 0.832E+02 -.326E+02 0.366E+02 -.885E+02 0.368E+02 -.192E+01 0.537E+01 -.425E+01 0.992E-04 -.245E-03 0.201E-03
-----------------------------------------------------------------------------------------------
0.397E+02 -.594E+02 -.330E+02 -.853E-13 0.227E-12 0.156E-12 -.397E+02 0.593E+02 0.330E+02 -.381E-03 0.291E-02 0.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23717 10.56489 4.71008 0.016951 -0.013248 -0.003506
7.78848 7.95713 3.98626 -0.000834 -0.027675 -0.001557
3.88528 9.14126 3.23008 -0.002482 0.000278 -0.004443
19.58465 12.76007 7.47554 0.040659 0.011485 0.005077
16.70569 11.60136 7.53292 -0.022921 -0.028361 -0.028196
18.07617 15.49745 7.47350 -0.007033 0.001417 -0.020649
7.84997 9.81923 4.08543 0.065357 0.002616 -0.025518
4.83759 10.73178 3.49559 0.004008 -0.001138 0.030129
10.59770 10.81377 5.23311 -0.011738 -0.077023 -0.054810
13.25623 9.50846 5.21658 0.027623 0.022874 0.087061
11.02704 8.46401 7.09483 -0.016727 0.032992 -0.015338
18.40318 11.48265 6.76883 -0.013808 0.030597 -0.003444
19.50816 14.48983 6.80156 -0.010570 0.029444 -0.003282
19.29939 8.42734 6.71249 0.037369 -0.045430 -0.086863
17.35128 6.39636 5.65283 -0.089338 0.083349 -0.133313
17.18870 7.30885 8.56873 0.181448 -0.023170 0.212545
8.21889 10.45797 2.60576 0.033931 0.013937 -0.000073
9.05726 10.23015 5.14082 -0.082332 0.001339 -0.006006
5.57117 11.25206 2.08232 -0.021613 0.006413 0.002329
3.78138 11.95203 3.91394 -0.024223 0.019914 -0.006915
18.29181 11.65009 5.12365 0.036784 0.041762 0.046638
19.00056 9.98950 7.12464 -0.015618 -0.021313 0.006851
19.40087 14.26505 5.14358 -0.028438 0.051143 -0.020193
20.93152 15.32257 7.04011 0.022280 -0.032541 -0.042507
11.63657 9.55232 5.85495 -0.038966 -0.036664 0.013167
10.14701 9.21607 8.37616 0.055241 0.046796 0.030376
13.88630 11.11467 5.28753 0.089558 0.053306 -0.029335
17.93826 7.38064 6.97806 0.005356 0.060445 0.061423
18.25799 7.69018 9.87245 -0.337526 0.004762 -0.192570
18.38725 5.14110 5.07846 0.036377 -0.120697 0.103151
5.88716 9.99390 5.58689 0.000016 0.012686 0.018089
6.47542 11.58255 5.06751 -0.012744 -0.000382 0.008248
7.46546 10.88906 2.15078 -0.009211 -0.024510 0.017620
7.63208 7.49129 4.96950 -0.015614 -0.001137 0.038853
8.73866 7.57349 3.58532 0.008660 0.001397 -0.013903
6.98548 7.62099 3.31312 -0.008991 -0.008885 -0.007768
3.09096 9.27072 2.47848 0.007242 -0.006991 0.004580
3.41596 8.79113 4.16350 0.002882 0.005489 -0.012340
4.55347 8.34087 2.87766 -0.010811 -0.000594 -0.003082
5.01032 11.71461 1.43999 -0.001534 0.012712 -0.021303
2.92597 11.70299 4.29532 0.002588 -0.003296 -0.003843
11.09119 11.21521 3.89019 0.021376 0.025206 -0.050572
10.56064 11.98578 6.14814 -0.010062 0.049958 0.057380
13.98940 8.47551 6.01388 0.011994 -0.014007 -0.009100
13.32439 9.15069 3.77291 -0.033594 -0.048105 -0.077444
10.08532 7.48310 6.48650 -0.014865 -0.021386 -0.004511
12.21236 7.77814 7.67822 0.006933 -0.002221 0.017243
9.20054 9.54880 8.20594 -0.013288 -0.014685 -0.015743
10.62425 9.83433 9.03118 -0.018766 -0.043433 -0.037491
14.61428 11.39804 4.63446 -0.006316 -0.024231 -0.067442
14.04438 11.56120 6.18673 -0.034790 0.024533 0.088882
19.45474 12.78473 8.57098 0.022929 0.016456 0.004996
20.60806 12.39229 7.28835 0.040286 -0.005512 0.006614
18.68284 12.48437 4.78437 -0.032471 -0.048780 0.034449
16.69605 11.41717 8.61756 0.058205 0.004191 -0.019207
16.07606 10.83759 7.05497 -0.107444 -0.016952 0.023700
16.25290 12.58683 7.34522 -0.017269 0.002643 0.000149
18.04995 16.50595 7.03158 0.008686 -0.005464 0.008212
18.13625 15.60949 8.56853 0.021597 -0.003001 -0.031524
17.11210 15.01595 7.24919 0.011987 -0.009949 -0.007479
19.61702 15.01970 4.57108 -0.007483 -0.047510 0.043889
20.93924 16.02060 7.70980 0.002409 0.066204 0.063301
19.64035 8.32520 5.25652 -0.003741 -0.002010 0.056500
20.47639 8.01965 7.53251 -0.008732 -0.013739 0.000112
16.09417 5.76499 6.14437 -0.004846 -0.012613 0.021770
17.10176 7.25666 4.45891 0.009398 -0.014059 0.034377
16.07082 8.29271 8.68073 0.002890 -0.015097 -0.027498
16.68650 5.91337 8.75439 0.005002 0.051497 -0.023658
18.44277 8.66114 10.09994 0.027006 0.094368 0.034133
19.06205 7.11160 10.07945 0.168531 -0.114671 0.031261
19.12603 5.36462 4.41705 0.027008 0.006144 -0.029387
18.67310 4.38021 5.69466 -0.023826 0.062127 -0.071295
-----------------------------------------------------------------------------------
total drift: 0.031597 -0.059510 0.005540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4952663078 eV
energy without entropy= -383.5448914827 energy(sigma->0) = -383.51180803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.496 0.013 2.181
5 0.673 1.507 0.017 2.197
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.950
9 0.678 0.964 0.267 1.909
10 0.679 0.987 0.239 1.906
11 0.679 0.981 0.234 1.894
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.274 1.912
15 0.679 0.983 0.237 1.899
16 0.679 0.975 0.234 1.888
17 1.243 2.951 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.974 2.195 0.006 3.175
26 0.964 2.232 0.014 3.210
27 0.966 2.233 0.014 3.214
28 0.975 2.196 0.006 3.176
29 0.961 2.242 0.014 3.217
30 0.964 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.152 0.001 0.000 0.152
43 0.153 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 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 700.463
User time (sec): 628.202
System time (sec): 72.262
Elapsed time (sec): 702.363
Maximum memory used (kb): 1302644.
Average memory used (kb): N/A
Minor page faults: 384599
Major page faults: 0
Voluntary context switches: 13368