./iterations/neb0_image03_iter2_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 2024.09.28 22:40:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.185 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.614 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.215 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 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 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207671780 0.528221400 0.314025870
0.259637270 0.398058390 0.265165120
0.129439030 0.457018920 0.215274640
0.652524920 0.637582530 0.498680040
0.555933030 0.579885620 0.499775670
0.602582610 0.774670400 0.498527200
0.261612570 0.491256090 0.272175380
0.160965880 0.536746300 0.233055220
0.353056350 0.540434480 0.348242170
0.442250190 0.476002060 0.349042660
0.367416580 0.423339920 0.472676110
0.613032940 0.573741740 0.450745600
0.650157600 0.724219290 0.453812280
0.643344700 0.421125220 0.447125460
0.578451490 0.319733720 0.376732860
0.573355410 0.365637720 0.571766900
0.274236390 0.524469360 0.174435440
0.301557450 0.511523510 0.343194080
0.185469520 0.562539330 0.138751860
0.125620600 0.597914530 0.259885110
0.610766050 0.582020500 0.341098180
0.632718050 0.498983480 0.475015740
0.645837190 0.713486630 0.343360120
0.697803340 0.765575760 0.469488570
0.387802660 0.477526830 0.389876710
0.338303520 0.461173870 0.558082820
0.464221360 0.555734630 0.355228340
0.598008690 0.368929130 0.465240210
0.608548470 0.384387720 0.658695540
0.613502960 0.257037150 0.339471960
0.196053320 0.499628750 0.372532630
0.215485760 0.579060160 0.338227820
0.248654390 0.544456320 0.143694240
0.254481830 0.375124300 0.331052960
0.291363360 0.379085860 0.238367690
0.232861560 0.380962150 0.220452720
0.102916860 0.463179970 0.165226320
0.113906180 0.439253700 0.277445650
0.151846840 0.417220100 0.191648500
0.166991770 0.585651110 0.095511340
0.097243600 0.585536920 0.285992810
0.369454670 0.560422160 0.258307850
0.351924960 0.599319120 0.409331920
0.466260840 0.423572990 0.401660220
0.444350810 0.458676430 0.252226260
0.335931280 0.374170650 0.432417680
0.406883830 0.389105700 0.511993410
0.306680280 0.477633720 0.547149100
0.354327120 0.491538060 0.602114770
0.487081220 0.570650370 0.309169720
0.470038820 0.577860330 0.415190730
0.648385330 0.639122920 0.571755600
0.686585540 0.618758110 0.486219760
0.623066070 0.624383610 0.319295670
0.556113140 0.569911710 0.571919880
0.533853360 0.542940710 0.467997600
0.541511640 0.629860580 0.488956270
0.601836420 0.825109000 0.469155140
0.604647090 0.780194890 0.571457970
0.570520560 0.750502650 0.483326560
0.653888600 0.750861910 0.305407250
0.698132720 0.800626160 0.514104790
0.654890890 0.416059010 0.350393620
0.682522060 0.400739280 0.501909150
0.536682690 0.287697940 0.409623190
0.570296000 0.362582950 0.297155550
0.536166060 0.415027850 0.577925600
0.556132560 0.296235640 0.583451960
0.615134620 0.432978710 0.673658220
0.635562510 0.355278570 0.671785250
0.638122910 0.268086620 0.295224370
0.623059180 0.219259070 0.380722560
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)
0.20767178 0.52822140 0.31402587
0.25963727 0.39805839 0.26516512
0.12943903 0.45701892 0.21527464
0.65252492 0.63758253 0.49868004
0.55593303 0.57988562 0.49977567
0.60258261 0.77467040 0.49852720
0.26161257 0.49125609 0.27217538
0.16096588 0.53674630 0.23305522
0.35305635 0.54043448 0.34824217
0.44225019 0.47600206 0.34904266
0.36741658 0.42333992 0.47267611
0.61303294 0.57374174 0.45074560
0.65015760 0.72421929 0.45381228
0.64334470 0.42112522 0.44712546
0.57845149 0.31973372 0.37673286
0.57335541 0.36563772 0.57176690
0.27423639 0.52446936 0.17443544
0.30155745 0.51152351 0.34319408
0.18546952 0.56253933 0.13875186
0.12562060 0.59791453 0.25988511
0.61076605 0.58202050 0.34109818
0.63271805 0.49898348 0.47501574
0.64583719 0.71348663 0.34336012
0.69780334 0.76557576 0.46948857
0.38780266 0.47752683 0.38987671
0.33830352 0.46117387 0.55808282
0.46422136 0.55573463 0.35522834
0.59800869 0.36892913 0.46524021
0.60854847 0.38438772 0.65869554
0.61350296 0.25703715 0.33947196
0.19605332 0.49962875 0.37253263
0.21548576 0.57906016 0.33822782
0.24865439 0.54445632 0.14369424
0.25448183 0.37512430 0.33105296
0.29136336 0.37908586 0.23836769
0.23286156 0.38096215 0.22045272
0.10291686 0.46317997 0.16522632
0.11390618 0.43925370 0.27744565
0.15184684 0.41722010 0.19164850
0.16699177 0.58565111 0.09551134
0.09724360 0.58553692 0.28599281
0.36945467 0.56042216 0.25830785
0.35192496 0.59931912 0.40933192
0.46626084 0.42357299 0.40166022
0.44435081 0.45867643 0.25222626
0.33593128 0.37417065 0.43241768
0.40688383 0.38910570 0.51199341
0.30668028 0.47763372 0.54714910
0.35432712 0.49153806 0.60211477
0.48708122 0.57065037 0.30916972
0.47003882 0.57786033 0.41519073
0.64838533 0.63912292 0.57175560
0.68658554 0.61875811 0.48621976
0.62306607 0.62438361 0.31929567
0.55611314 0.56991171 0.57191988
0.53385336 0.54294071 0.46799760
0.54151164 0.62986058 0.48895627
0.60183642 0.82510900 0.46915514
0.60464709 0.78019489 0.57145797
0.57052056 0.75050265 0.48332656
0.65388860 0.75086191 0.30540725
0.69813272 0.80062616 0.51410479
0.65489089 0.41605901 0.35039362
0.68252206 0.40073928 0.50190915
0.53668269 0.28769794 0.40962319
0.57029600 0.36258295 0.29715555
0.53616606 0.41502785 0.57792560
0.55613256 0.29623564 0.58345196
0.61513462 0.43297871 0.67365822
0.63556251 0.35527857 0.67178525
0.63812291 0.26808662 0.29522437
0.62305918 0.21925907 0.38072256
position of ions in cartesian coordinates (Angst):
6.23015340 10.56442800 4.71038805
7.78911810 7.96116780 3.97747680
3.88317090 9.14037840 3.22911960
19.57574760 12.75165060 7.48020060
16.67799090 11.59771240 7.49663505
18.07747830 15.49340800 7.47790800
7.84837710 9.82512180 4.08263070
4.82897640 10.73492600 3.49582830
10.59169050 10.80868960 5.22363255
13.26750570 9.52004120 5.23563990
11.02249740 8.46679840 7.09014165
18.39098820 11.47483480 6.76118400
19.50472800 14.48438580 6.80718420
19.30034100 8.42250440 6.70688190
17.35354470 6.39467440 5.65099290
17.20066230 7.31275440 8.57650350
8.22709170 10.48938720 2.61653160
9.04672350 10.23047020 5.14791120
5.56408560 11.25078660 2.08127790
3.76861800 11.95829060 3.89827665
18.32298150 11.64041000 5.11647270
18.98154150 9.97966960 7.12523610
19.37511570 14.26973260 5.15040180
20.93410020 15.31151520 7.04232855
11.63407980 9.55053660 5.84815065
10.14910560 9.22347740 8.37124230
13.92664080 11.11469260 5.32842510
17.94026070 7.37858260 6.97860315
18.25645410 7.68775440 9.88043310
18.40508880 5.14074300 5.09207940
5.88159960 9.99257500 5.58798945
6.46457280 11.58120320 5.07341730
7.45963170 10.88912640 2.15541360
7.63445490 7.50248600 4.96579440
8.74090080 7.58171720 3.57551535
6.98584680 7.61924300 3.30679080
3.08750580 9.26359940 2.47839480
3.41718540 8.78507400 4.16168475
4.55540520 8.34440200 2.87472750
5.00975310 11.71302220 1.43267010
2.91730800 11.71073840 4.28989215
11.08364010 11.20844320 3.87461775
10.55774880 11.98638240 6.13997880
13.98782520 8.47145980 6.02490330
13.33052430 9.17352860 3.78339390
10.07793840 7.48341300 6.48626520
12.20651490 7.78211400 7.67990115
9.20040840 9.55267440 8.20723650
10.62981360 9.83076120 9.03172155
14.61243660 11.41300740 4.63754580
14.10116460 11.55720660 6.22786095
19.45155990 12.78245840 8.57633400
20.59756620 12.37516220 7.29329640
18.69198210 12.48767220 4.78943505
16.68339420 11.39823420 8.57879820
16.01560080 10.85881420 7.01996400
16.24534920 12.59721160 7.33434405
18.05509260 16.50218000 7.03732710
18.13941270 15.60389780 8.57186955
17.11561680 15.01005300 7.24989840
19.61665800 15.01723820 4.58110875
20.94398160 16.01252320 7.71157185
19.64672670 8.32118020 5.25590430
20.47566180 8.01478560 7.52863725
16.10048070 5.75395880 6.14434785
17.10888000 7.25165900 4.45733325
16.08498180 8.30055700 8.66888400
16.68397680 5.92471280 8.75177940
18.45403860 8.65957420 10.10487330
19.06687530 7.10557140 10.07677875
19.14368730 5.36173240 4.42836555
18.69177540 4.38518140 5.71083840
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2381
Maximum index for augmentation-charges 1421 (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) : 0.1448730E+04 (-0.4419391E+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 = 14193.50223675
-Hartree energ DENC = -19711.93753634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83932940
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00184347
eigenvalues EBANDS = -1102.52567387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.73015160 eV
energy without entropy = 1448.72830813 energy(sigma->0) = 1448.72953711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223999E+04 (-0.1148267E+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 = 14193.50223675
-Hartree energ DENC = -19711.93753634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83932940
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03399282
eigenvalues EBANDS = -2326.55636357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.73161125 eV
energy without entropy = 224.69761843 energy(sigma->0) = 224.72028031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871474E+03 (-0.5834793E+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 = 14193.50223675
-Hartree energ DENC = -19711.93753634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83932940
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02531041
eigenvalues EBANDS = -2913.69508346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.41579105 eV
energy without entropy = -362.44110147 energy(sigma->0) = -362.42422786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094979E+02 (-0.7071678E+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 = 14193.50223675
-Hartree energ DENC = -19711.93753634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83932940
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931726
eigenvalues EBANDS = -2984.65887994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36558068 eV
energy without entropy = -433.40489795 energy(sigma->0) = -433.37868644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590852E+01 (-0.1588134E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2851035 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -19711.93753634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83932940
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949891
eigenvalues EBANDS = -2986.24991367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95643276 eV
energy without entropy = -434.99593167 energy(sigma->0) = -434.96959907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4591082E+02 (-0.1478930E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3924726 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20140.39748643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13272465
PAW double counting = 10120.28227026 -9974.78860279
entropy T*S EENTRO = 0.04983536
eigenvalues EBANDS = -2532.06829892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04561553 eV
energy without entropy = -389.09545089 energy(sigma->0) = -389.06222731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3441606E+01 (-0.1376283E+01)
number of electron 183.9999972 magnetization
augmentation part 6.0992848 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20283.39240978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33924916
PAW double counting = 15012.78105311 -14868.00854030
entropy T*S EENTRO = 0.02763389
eigenvalues EBANDS = -2393.09493758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60400915 eV
energy without entropy = -385.63164304 energy(sigma->0) = -385.61322045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467611E+01 (-0.2159421E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1959713 magnetization
Broyden mixing:
rms(total) = 0.43459E+00 rms(broyden)= 0.43451E+00
rms(prec ) = 0.45406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.2709 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20356.31290537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29859811
PAW double counting = 17223.98680293 -17079.42259585
entropy T*S EENTRO = 0.03925000
eigenvalues EBANDS = -2322.46949008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13639792 eV
energy without entropy = -384.17564791 energy(sigma->0) = -384.14948125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5396743E+00 (-0.1732954E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1680727 magnetization
Broyden mixing:
rms(total) = 0.13777E+00 rms(broyden)= 0.13761E+00
rms(prec ) = 0.15620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
2.2861 1.0955 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20439.09665190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49451499
PAW double counting = 18913.35017909 -18769.09556702
entropy T*S EENTRO = 0.02296358
eigenvalues EBANDS = -2243.01610468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59672360 eV
energy without entropy = -383.61968718 energy(sigma->0) = -383.60437812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7265154E-01 (-0.2689265E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1603460 magnetization
Broyden mixing:
rms(total) = 0.10381E+00 rms(broyden)= 0.10364E+00
rms(prec ) = 0.12077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.3102 1.0632 1.0632 0.7783 0.7783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20455.53520209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91548271
PAW double counting = 18972.90835711 -18828.62336529
entropy T*S EENTRO = 0.03525627
eigenvalues EBANDS = -2226.96854311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52407205 eV
energy without entropy = -383.55932833 energy(sigma->0) = -383.53582414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1947810E-01 (-0.3050128E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1553484 magnetization
Broyden mixing:
rms(total) = 0.99031E-01 rms(broyden)= 0.98837E-01
rms(prec ) = 0.11652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.2480 1.3301 1.0979 1.0979 0.9101 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20465.02630438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13575035
PAW double counting = 19000.65089300 -18856.34256976
entropy T*S EENTRO = 0.03924012
eigenvalues EBANDS = -2217.70554563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50459395 eV
energy without entropy = -383.54383407 energy(sigma->0) = -383.51767399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2431160E-01 (-0.2457315E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1590596 magnetization
Broyden mixing:
rms(total) = 0.95336E-01 rms(broyden)= 0.95067E-01
rms(prec ) = 0.10867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.1054 1.8240 1.0613 1.0613 0.7297 0.7297 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20479.61805565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35569971
PAW double counting = 18982.69895343 -18838.33447607
entropy T*S EENTRO = 0.04491844
eigenvalues EBANDS = -2203.37126455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48028235 eV
energy without entropy = -383.52520078 energy(sigma->0) = -383.49525516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1915777E-01 (-0.1533659E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1542999 magnetization
Broyden mixing:
rms(total) = 0.64446E-01 rms(broyden)= 0.64155E-01
rms(prec ) = 0.77178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.1220 2.1220 1.0908 1.0908 0.7442 0.7442 0.4463 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20488.79732512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52581645
PAW double counting = 18974.52784641 -18830.14265318
entropy T*S EENTRO = 0.04537664
eigenvalues EBANDS = -2194.36412813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46112458 eV
energy without entropy = -383.50650122 energy(sigma->0) = -383.47625012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1115346E-01 (-0.2574320E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1527024 magnetization
Broyden mixing:
rms(total) = 0.33274E-01 rms(broyden)= 0.33123E-01
rms(prec ) = 0.44318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.6161 2.6161 1.0985 1.0985 0.8909 0.8909 0.8570 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20500.79378966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72257105
PAW double counting = 18967.59199192 -18823.18007692
entropy T*S EENTRO = 0.04357666
eigenvalues EBANDS = -2182.57818652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44997112 eV
energy without entropy = -383.49354778 energy(sigma->0) = -383.46449667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2900740E-02 (-0.1573080E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1503049 magnetization
Broyden mixing:
rms(total) = 0.20077E-01 rms(broyden)= 0.20019E-01
rms(prec ) = 0.27474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.8278 2.6523 1.1345 1.1345 1.0503 0.8892 0.8892 0.5657 0.4239 0.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20520.12090448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00364192
PAW double counting = 18943.48476031 -18799.03520299
entropy T*S EENTRO = 0.04426623
eigenvalues EBANDS = -2163.56757371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44707038 eV
energy without entropy = -383.49133661 energy(sigma->0) = -383.46182579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4830689E-02 (-0.5722864E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1490823 magnetization
Broyden mixing:
rms(total) = 0.19409E-01 rms(broyden)= 0.19391E-01
rms(prec ) = 0.24907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
3.3399 2.5506 1.1394 1.1394 0.9792 0.9792 0.9656 0.7452 0.7452 0.4122
0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20526.66356403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07434953
PAW double counting = 18932.79382826 -18788.33890149
entropy T*S EENTRO = 0.04573326
eigenvalues EBANDS = -2157.10728895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45190107 eV
energy without entropy = -383.49763433 energy(sigma->0) = -383.46714549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7799832E-02 (-0.3031558E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1485801 magnetization
Broyden mixing:
rms(total) = 0.13880E-01 rms(broyden)= 0.13842E-01
rms(prec ) = 0.17983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
3.7442 2.4936 1.2496 1.2249 1.2249 1.0121 1.0121 0.7965 0.7965 0.6127
0.4171 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20534.41321285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13216327
PAW double counting = 18914.22693807 -18769.76225230
entropy T*S EENTRO = 0.04763615
eigenvalues EBANDS = -2149.43491558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45970090 eV
energy without entropy = -383.50733705 energy(sigma->0) = -383.47557962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7941194E-02 (-0.2441569E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480797 magnetization
Broyden mixing:
rms(total) = 0.10998E-01 rms(broyden)= 0.10973E-01
rms(prec ) = 0.14031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.8843 2.5067 1.4092 1.4092 0.9658 0.9658 1.0009 1.0009 0.7897 0.7897
0.5907 0.4165 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20540.05406151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17319882
PAW double counting = 18909.06003388 -18764.59485436
entropy T*S EENTRO = 0.04993412
eigenvalues EBANDS = -2143.84583539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46764210 eV
energy without entropy = -383.51757622 energy(sigma->0) = -383.48428680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5993121E-02 (-0.2064360E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480223 magnetization
Broyden mixing:
rms(total) = 0.11393E-01 rms(broyden)= 0.11379E-01
rms(prec ) = 0.13660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
4.0043 2.5673 1.8837 1.0876 1.0876 1.2302 1.0397 1.0397 0.8644 0.8644
0.6317 0.6317 0.4173 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20542.73762592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17891449
PAW double counting = 18908.27905480 -18763.81416994
entropy T*S EENTRO = 0.05103398
eigenvalues EBANDS = -2141.17478496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47363522 eV
energy without entropy = -383.52466919 energy(sigma->0) = -383.49064654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7190983E-02 (-0.3051907E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1476137 magnetization
Broyden mixing:
rms(total) = 0.16468E-01 rms(broyden)= 0.16437E-01
rms(prec ) = 0.17957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
4.2683 2.5060 2.1421 1.2662 1.0265 1.0265 0.9984 0.9984 0.8142 0.8142
0.7381 0.7381 0.5920 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20545.26763791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18295541
PAW double counting = 18910.58450842 -18766.12063687
entropy T*S EENTRO = 0.04968746
eigenvalues EBANDS = -2138.65364505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48082620 eV
energy without entropy = -383.53051366 energy(sigma->0) = -383.49738869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6709400E-03 (-0.1267726E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1480461 magnetization
Broyden mixing:
rms(total) = 0.81406E-02 rms(broyden)= 0.81253E-02
rms(prec ) = 0.91929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
4.5640 2.5451 2.2762 0.9972 0.9972 1.2513 1.0576 1.0576 0.8582 0.8582
0.7807 0.7807 0.4172 0.4172 0.5515 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20546.29365030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18952589
PAW double counting = 18909.96059318 -18765.49579948
entropy T*S EENTRO = 0.05033670
eigenvalues EBANDS = -2137.63644548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48149714 eV
energy without entropy = -383.53183384 energy(sigma->0) = -383.49827604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2414183E-02 (-0.4886441E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1480725 magnetization
Broyden mixing:
rms(total) = 0.75765E-02 rms(broyden)= 0.75609E-02
rms(prec ) = 0.88541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
5.6071 2.8245 2.4446 1.2991 1.2991 1.2129 1.0437 1.0437 0.7978 0.7978
0.8116 0.8116 0.6746 0.6746 0.5954 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20547.41608665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19450923
PAW double counting = 18910.20765501 -18765.74260640
entropy T*S EENTRO = 0.05063027
eigenvalues EBANDS = -2136.52195513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48391132 eV
energy without entropy = -383.53454159 energy(sigma->0) = -383.50078808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4995260E-02 (-0.9173953E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1477799 magnetization
Broyden mixing:
rms(total) = 0.66383E-02 rms(broyden)= 0.66187E-02
rms(prec ) = 0.73637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
6.1619 2.8287 2.4063 1.5168 1.5168 1.1909 1.0479 1.0479 0.9030 0.9030
0.8764 0.8764 0.6139 0.6139 0.4170 0.4170 0.6138 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20549.06915877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19600187
PAW double counting = 18912.82213942 -18768.35655531
entropy T*S EENTRO = 0.04985873
eigenvalues EBANDS = -2134.87513488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48890658 eV
energy without entropy = -383.53876531 energy(sigma->0) = -383.50552616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2699767E-02 (-0.1905348E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1477406 magnetization
Broyden mixing:
rms(total) = 0.39982E-02 rms(broyden)= 0.39943E-02
rms(prec ) = 0.45381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
6.8546 3.2242 2.3141 1.9152 1.2336 1.2336 1.1484 1.1484 1.0097 1.0097
0.8539 0.8539 0.6078 0.6078 0.7372 0.7372 0.5885 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20549.70206670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19551805
PAW double counting = 18913.34530010 -18768.87884736
entropy T*S EENTRO = 0.05018171
eigenvalues EBANDS = -2134.24563449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49160635 eV
energy without entropy = -383.54178806 energy(sigma->0) = -383.50833359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3315578E-02 (-0.2318659E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1477477 magnetization
Broyden mixing:
rms(total) = 0.25142E-02 rms(broyden)= 0.25036E-02
rms(prec ) = 0.27578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
7.1591 3.4473 2.3537 2.3537 1.4029 1.4029 1.1286 1.0389 1.0389 0.8905
0.8905 0.8287 0.8287 0.7538 0.7538 0.6009 0.4170 0.4170 0.6102 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.23315455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19055222
PAW double counting = 18915.93260344 -18771.46578165
entropy T*S EENTRO = 0.05016848
eigenvalues EBANDS = -2133.71325222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49492193 eV
energy without entropy = -383.54509041 energy(sigma->0) = -383.51164476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1321976E-02 (-0.8515202E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1477728 magnetization
Broyden mixing:
rms(total) = 0.28195E-02 rms(broyden)= 0.28132E-02
rms(prec ) = 0.30605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
7.3378 3.3815 2.3036 2.3036 1.4443 1.4443 1.1958 1.1958 0.9235 0.9235
0.9761 0.9761 0.9064 0.9064 0.6044 0.6044 0.7173 0.7173 0.6068 0.4170
0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.39077724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18863802
PAW double counting = 18916.19348961 -18771.72614653
entropy T*S EENTRO = 0.05025798
eigenvalues EBANDS = -2133.55564809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49624390 eV
energy without entropy = -383.54650189 energy(sigma->0) = -383.51299656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8588679E-03 (-0.4893263E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1478010 magnetization
Broyden mixing:
rms(total) = 0.22956E-02 rms(broyden)= 0.22897E-02
rms(prec ) = 0.25164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
7.7029 3.9100 2.2903 2.2903 1.5131 1.5131 1.5078 1.0644 1.0644 0.9801
0.9801 0.9063 0.8831 0.8831 0.8077 0.8077 0.6962 0.6013 0.4170 0.4170
0.6111 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.44104511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18651287
PAW double counting = 18914.84695159 -18770.37922503
entropy T*S EENTRO = 0.05037320
eigenvalues EBANDS = -2133.50461263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49710277 eV
energy without entropy = -383.54747597 energy(sigma->0) = -383.51389384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5567166E-03 (-0.2234644E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1478026 magnetization
Broyden mixing:
rms(total) = 0.16895E-02 rms(broyden)= 0.16877E-02
rms(prec ) = 0.18652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
7.9305 4.5796 2.5088 2.5088 1.4789 1.4789 1.4821 1.1709 1.1709 1.0730
1.0730 0.9210 0.9210 0.8312 0.8312 0.6085 0.6085 0.8064 0.8064 0.4170
0.4170 0.6649 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.51422206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18572760
PAW double counting = 18915.40681499 -18770.93929553
entropy T*S EENTRO = 0.05032402
eigenvalues EBANDS = -2133.43095086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49765949 eV
energy without entropy = -383.54798351 energy(sigma->0) = -383.51443416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3765030E-03 (-0.2344731E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1477575 magnetization
Broyden mixing:
rms(total) = 0.70389E-03 rms(broyden)= 0.69945E-03
rms(prec ) = 0.77328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
8.1379 4.8772 2.5860 2.5860 1.7201 1.7201 1.6052 0.9418 0.9418 1.1304
1.1304 1.0233 1.0233 0.8487 0.8487 0.6085 0.6085 0.8268 0.8268 0.8137
0.4170 0.4170 0.6807 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.54490301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18485175
PAW double counting = 18915.55308831 -18771.08578479
entropy T*S EENTRO = 0.05023982
eigenvalues EBANDS = -2133.39947041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49803599 eV
energy without entropy = -383.54827581 energy(sigma->0) = -383.51478260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1413779E-03 (-0.6054716E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477275 magnetization
Broyden mixing:
rms(total) = 0.45027E-03 rms(broyden)= 0.44790E-03
rms(prec ) = 0.49758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
8.3085 5.2545 2.6708 2.6708 1.8877 1.8877 1.7489 1.2414 1.0850 1.0850
0.9579 0.9579 1.0036 1.0036 0.8549 0.8549 0.6086 0.6086 0.7874 0.7874
0.4170 0.4170 0.8260 0.6920 0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.56581343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18483233
PAW double counting = 18915.64152145 -18771.17437602
entropy T*S EENTRO = 0.05020927
eigenvalues EBANDS = -2133.37849333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49817737 eV
energy without entropy = -383.54838664 energy(sigma->0) = -383.51491379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1215385E-03 (-0.7038737E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477038 magnetization
Broyden mixing:
rms(total) = 0.76565E-03 rms(broyden)= 0.76442E-03
rms(prec ) = 0.84294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
8.4046 5.5200 2.7778 2.6741 1.7504 1.7504 1.6743 1.6743 1.0721 1.0721
0.9498 0.9498 1.0455 1.0455 0.8724 0.8724 0.6086 0.6086 0.8198 0.8198
0.4170 0.4170 0.8258 0.8258 0.6746 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.58735441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18469531
PAW double counting = 18915.56943833 -18771.10240572
entropy T*S EENTRO = 0.05016654
eigenvalues EBANDS = -2133.35678130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49829891 eV
energy without entropy = -383.54846544 energy(sigma->0) = -383.51502109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4579948E-04 (-0.2096959E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477010 magnetization
Broyden mixing:
rms(total) = 0.61832E-03 rms(broyden)= 0.61797E-03
rms(prec ) = 0.67453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
8.5124 5.7363 2.8658 2.6521 2.0826 2.0826 1.6131 1.6131 1.0886 1.0886
0.9698 0.9698 1.0812 1.0812 0.8714 0.8714 0.6087 0.6087 0.8022 0.8022
0.8600 0.8600 0.4170 0.4170 0.7529 0.6890 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.60193537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18481940
PAW double counting = 18915.54149779 -18771.07445877
entropy T*S EENTRO = 0.05016045
eigenvalues EBANDS = -2133.34237055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49834471 eV
energy without entropy = -383.54850516 energy(sigma->0) = -383.51506486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3105400E-04 (-0.1425700E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477076 magnetization
Broyden mixing:
rms(total) = 0.37950E-03 rms(broyden)= 0.37906E-03
rms(prec ) = 0.41501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
8.6014 5.8532 3.1326 2.6616 2.1663 2.1663 1.6292 1.6292 1.2071 1.2071
1.0649 1.0649 0.9538 0.9538 0.6086 0.6086 0.8684 0.8684 1.0198 1.0198
0.4170 0.4170 0.8087 0.8087 0.8368 0.7609 0.6019 0.6847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.61137356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18484111
PAW double counting = 18915.54340754 -18771.07636172
entropy T*S EENTRO = 0.05017272
eigenvalues EBANDS = -2133.33300418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49837576 eV
energy without entropy = -383.54854848 energy(sigma->0) = -383.51510000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2308205E-04 (-0.1572411E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1477165 magnetization
Broyden mixing:
rms(total) = 0.12493E-03 rms(broyden)= 0.12395E-03
rms(prec ) = 0.14151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
8.6830 6.2951 3.4891 2.3899 2.3899 1.7903 1.7903 1.8021 1.1233 1.1233
1.2185 1.2185 0.9492 0.9492 1.1392 1.1392 0.6086 0.6086 0.8714 0.8714
0.4170 0.4170 0.8063 0.8063 0.9305 0.8074 0.7740 0.6019 0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.61501143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18481018
PAW double counting = 18915.45182830 -18770.98474979
entropy T*S EENTRO = 0.05019407
eigenvalues EBANDS = -2133.32941252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49839884 eV
energy without entropy = -383.54859291 energy(sigma->0) = -383.51513020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1421053E-04 (-0.9522643E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1477190 magnetization
Broyden mixing:
rms(total) = 0.12030E-03 rms(broyden)= 0.11945E-03
rms(prec ) = 0.12895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
8.7795 6.5299 3.8915 2.4022 2.4022 2.0457 2.0457 1.4672 1.4672 1.2889
1.2889 1.1047 1.1047 0.9478 0.9478 0.6086 0.6086 0.8646 0.8646 0.4170
0.4170 0.9752 0.9752 0.8103 0.8103 0.8332 0.8332 0.6020 0.6743 0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.61796083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18485963
PAW double counting = 18915.44812904 -18770.98102317
entropy T*S EENTRO = 0.05020761
eigenvalues EBANDS = -2133.32656767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49841305 eV
energy without entropy = -383.54862066 energy(sigma->0) = -383.51514892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6469734E-05 (-0.3916135E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1477190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.50223675
-Hartree energ DENC = -20550.62075888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18486036
PAW double counting = 18915.40703496 -18770.93989525
entropy T*S EENTRO = 0.05021236
eigenvalues EBANDS = -2133.32381542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49841952 eV
energy without entropy = -383.54863188 energy(sigma->0) = -383.51515698
--------------------------------------------------------------------------------------------------------
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 -57.5872 2 -57.4278 3 -57.9670 4 -57.6556 5 -57.5717
6 -58.0278 7 -93.0711 8 -93.5240 9 -93.0553 10 -92.7923
11 -92.7733 12 -93.1841 13 -93.5810 14 -93.1336 15 -92.8227
16 -92.7874 17 -79.3723 18 -79.7151 19 -80.4312 20 -80.2470
21 -79.5139 22 -79.8133 23 -80.5064 24 -80.2980 25 -71.9770
26 -72.2239 27 -72.2485 28 -71.9366 29 -72.1515 30 -72.3301
31 -41.7007 32 -41.6068 33 -43.4119 34 -41.2224 35 -41.1791
36 -41.2821 37 -41.7639 38 -41.8001 39 -41.7347 40 -44.7529
41 -44.6884 42 -39.7547 43 -39.7266 44 -39.7047 45 -39.7619
46 -39.7224 47 -39.8017 48 -42.9193 49 -42.9337 50 -42.9103
51 -42.9700 52 -41.7720 53 -41.6831 54 -43.5511 55 -41.3845
56 -41.3250 57 -41.4786 58 -41.8221 59 -41.8530 60 -41.8029
61 -44.8310 62 -44.7383 63 -39.9166 64 -39.8447 65 -39.8421
66 -39.8317 67 -39.7358 68 -39.7956 69 -42.9097 70 -42.9155
71 -43.0357 72 -43.0510
E-fermi : -5.1815 XC(G=0): -1.0340 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -25.0065 2.00000
3 -24.5167 2.00000
4 -24.4503 2.00000
5 -24.1641 2.00000
6 -24.0657 2.00000
7 -23.6543 2.00000
8 -23.5332 2.00000
9 -20.5159 2.00000
10 -20.5074 2.00000
11 -20.3318 2.00000
12 -20.3188 2.00000
13 -19.5481 2.00000
14 -19.5349 2.00000
15 -17.3018 2.00000
16 -17.2283 2.00000
17 -16.8109 2.00000
18 -16.7006 2.00000
19 -16.4064 2.00000
20 -16.2768 2.00000
21 -13.7169 2.00000
22 -13.5930 2.00000
23 -13.3735 2.00000
24 -13.2292 2.00000
25 -12.8047 2.00000
26 -12.7617 2.00000
27 -12.5666 2.00000
28 -12.5109 2.00000
29 -12.2675 2.00000
30 -12.1350 2.00000
31 -11.7071 2.00000
32 -11.6245 2.00000
33 -11.4417 2.00000
34 -11.3611 2.00000
35 -11.3125 2.00000
36 -11.3109 2.00000
37 -10.5638 2.00000
38 -10.5145 2.00000
39 -10.2484 2.00000
40 -10.1744 2.00000
41 -10.0162 2.00000
42 -9.9235 2.00000
43 -9.8574 2.00000
44 -9.7834 2.00000
45 -9.6601 2.00000
46 -9.6370 2.00000
47 -9.5538 2.00000
48 -9.5022 2.00000
49 -9.4513 2.00000
50 -9.3877 2.00000
51 -9.2784 2.00000
52 -9.1865 2.00000
53 -9.1612 2.00000
54 -9.1015 2.00000
55 -9.0818 2.00000
56 -8.9438 2.00000
57 -8.8072 2.00000
58 -8.7175 2.00000
59 -8.6431 2.00000
60 -8.6353 2.00000
61 -8.4744 2.00000
62 -8.4428 2.00000
63 -8.2257 2.00000
64 -8.1864 2.00000
65 -8.1068 2.00000
66 -8.0720 2.00000
67 -7.9278 2.00000
68 -7.9262 2.00000
69 -7.8667 2.00000
70 -7.7911 2.00000
71 -7.5294 2.00000
72 -7.4662 2.00000
73 -7.4324 2.00000
74 -7.3520 2.00000
75 -7.1967 2.00000
76 -7.1079 2.00000
77 -7.0683 2.00000
78 -7.0444 2.00000
79 -6.8800 2.00000
80 -6.8553 2.00000
81 -6.7723 2.00000
82 -6.7316 2.00000
83 -6.7115 2.00000
84 -6.5678 2.00000
85 -6.0980 2.00000
86 -6.0488 2.00000
87 -5.9544 2.00000
88 -5.8935 2.00001
89 -5.3919 2.05944
90 -5.3907 2.05858
91 -5.3403 1.97722
92 -5.3173 1.90475
93 -0.8344 -0.00000
94 -0.7649 -0.00000
95 -0.3715 -0.00000
96 -0.3240 -0.00000
97 -0.2009 -0.00000
98 -0.1082 -0.00000
99 -0.0528 -0.00000
100 -0.0271 -0.00000
101 0.1455 0.00000
102 0.2457 0.00000
103 0.2862 0.00000
104 0.3410 0.00000
105 0.3804 0.00000
106 0.4085 0.00000
107 0.5207 0.00000
108 0.5306 0.00000
109 0.5534 0.00000
110 0.6093 0.00000
111 0.6452 0.00000
112 0.6650 0.00000
113 0.6754 0.00000
114 0.7020 0.00000
115 0.7510 0.00000
116 0.7727 0.00000
117 0.8024 0.00000
118 0.8194 0.00000
119 0.8353 0.00000
120 0.8523 0.00000
121 0.9076 0.00000
122 0.9229 0.00000
123 0.9274 0.00000
124 1.0456 0.00000
125 1.0560 0.00000
126 1.0827 0.00000
127 1.0981 0.00000
128 1.1147 0.00000
129 1.1602 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.102 0.203 -0.039 0.015 0.032 -0.006
-3.068 1.327 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.79297 3840.48424 5329.21215 625.95625 -454.75026 1363.93412
Hartree 7007.99662 5973.18237 7569.43557 526.65629 -382.18683 1315.35891
E(xc) -723.80601 -724.07442 -723.87284 0.27767 -0.29737 -0.08413
Local -14023.46349-11802.79597-14865.70541 -1144.69666 815.25555 -2681.10622
n-local -65.31308 -62.97149 -64.67358 -0.01132 -0.29807 -1.20375
augment 10.96564 10.20786 10.07214 -0.36415 1.46600 -0.06039
Kinetic 2745.97662 2742.09985 2721.56311 -7.62538 20.75571 3.34585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0879971 -11.1048170 -11.2061106 0.1927150 -0.0552703 0.1843864
in kB -1.9738819 -1.9768762 -1.9949085 0.0343071 -0.0098392 0.0328244
external PRESSURE = -1.9818889 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.308E+02 -.107E+03 -.952E+02 0.294E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 0.225E-03 -.154E-04 0.972E-04
0.552E+02 0.183E+03 0.277E+02 -.548E+02 -.180E+03 -.274E+02 -.310E+00 -.301E+01 -.271E+00 0.309E-03 0.832E-04 0.910E-04
0.152E+03 0.112E+03 0.248E+02 -.150E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.248E+00 0.122E-03 0.371E-04 0.228E-04
-.127E+03 -.292E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.266E+01 -.192E+00 0.258E+01 -.181E-03 0.196E-03 -.933E-04
0.775E+02 -.574E+02 -.909E+02 -.746E+02 0.567E+02 0.896E+02 -.280E+01 0.637E+00 0.132E+01 -.853E-03 0.322E-03 -.478E-03
0.541E+02 -.149E+03 -.633E+02 -.518E+02 0.148E+03 0.620E+02 -.220E+01 0.166E+01 0.125E+01 -.231E-03 -.857E-04 0.118E-04
0.817E+02 0.549E+02 -.111E+01 -.838E+02 -.567E+02 -.465E+00 0.215E+01 0.180E+01 0.158E+01 0.363E-03 0.638E-05 0.148E-03
0.115E+03 0.230E+02 -.220E+02 -.115E+03 -.259E+02 0.236E+02 0.149E+00 0.287E+01 -.163E+01 0.116E-03 -.459E-04 0.749E-04
-.266E+02 -.159E+03 0.265E+02 0.283E+02 0.162E+03 -.277E+02 -.164E+01 -.243E+01 0.119E+01 0.132E-02 -.517E-03 0.243E-03
-.514E+02 0.950E+02 0.754E+02 0.530E+02 -.959E+02 -.763E+02 -.162E+01 0.968E+00 0.878E+00 -.388E-03 0.161E-02 0.316E-03
0.142E+02 0.162E+03 -.753E+02 -.144E+02 -.164E+03 0.767E+02 0.183E+00 0.216E+01 -.139E+01 0.553E-03 0.766E-03 -.102E-02
-.311E+02 -.496E+02 -.471E+02 0.294E+02 0.524E+02 0.475E+02 0.176E+01 -.275E+01 -.379E+00 -.496E-03 0.493E-03 -.350E-03
-.404E+02 -.883E+02 -.565E+02 0.383E+02 0.879E+02 0.591E+02 0.210E+01 0.420E+00 -.260E+01 -.182E-03 0.515E-05 -.100E-03
-.207E+03 0.101E+03 0.502E+02 0.209E+03 -.104E+03 -.517E+02 -.196E+01 0.223E+01 0.148E+01 0.673E-03 0.706E-03 -.776E-03
0.555E+02 0.994E+02 0.877E+02 -.573E+02 -.997E+02 -.893E+02 0.180E+01 0.330E+00 0.158E+01 -.868E-03 -.536E-04 -.721E-03
0.775E+02 0.110E+03 -.999E+02 -.789E+02 -.110E+03 0.102E+03 0.140E+01 0.190E+00 -.197E+01 -.165E-02 -.162E-03 -.828E-03
-.890E+02 -.656E+02 0.260E+03 0.125E+03 0.631E+02 -.271E+03 -.361E+02 0.249E+01 0.104E+02 0.454E-03 -.340E-04 0.245E-03
0.720E+02 -.557E+02 -.104E+03 -.789E+02 0.529E+02 0.121E+03 0.695E+01 0.285E+01 -.177E+02 0.122E-02 -.108E-03 0.127E-03
0.619E+02 -.111E+03 0.243E+03 -.282E+02 0.102E+03 -.241E+03 -.337E+02 0.875E+01 -.169E+01 0.178E-03 -.570E-04 -.774E-05
0.231E+03 -.228E+03 -.516E+02 -.215E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.160E-03 -.113E-03 0.135E-03
-.299E+02 0.234E+02 0.291E+03 0.148E+02 -.522E+02 -.310E+03 0.151E+02 0.288E+02 0.186E+02 -.750E-03 0.304E-03 -.293E-03
-.202E+03 0.456E+02 -.837E+02 0.207E+03 -.438E+02 0.985E+02 -.529E+01 -.175E+01 -.147E+02 -.267E-04 0.130E-02 -.766E-03
-.832E+02 -.118E+03 0.250E+03 0.724E+02 0.855E+02 -.255E+03 0.108E+02 0.327E+02 0.559E+01 -.302E-03 -.127E-03 -.217E-03
-.307E+03 -.171E+03 -.280E+02 0.333E+03 0.157E+03 0.465E+01 -.264E+02 0.140E+02 0.233E+02 -.153E-03 -.562E-04 0.289E-06
-.102E+02 0.493E+02 -.569E+01 0.101E+02 -.510E+02 0.603E+01 0.112E+00 0.166E+01 -.349E+00 0.112E-02 0.751E-03 -.283E-03
0.947E+02 0.409E+02 -.202E+03 -.936E+02 -.561E+02 0.205E+03 -.114E+01 0.152E+02 -.308E+01 0.367E-03 0.360E-03 -.723E-03
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0.435E+02 0.277E+02 -.719E+02 -.451E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.417E-04 -.627E-07 0.356E-04
0.869E+01 -.737E+02 -.428E+02 -.755E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.582E-04 0.155E-05 0.299E-04
0.450E+02 -.461E+02 0.773E+02 -.512E+02 0.494E+02 -.813E+02 0.615E+01 -.333E+01 0.394E+01 0.231E-04 0.134E-04 -.134E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 0.721E-04 0.140E-04 0.366E-04
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0.489E+02 0.582E+02 0.411E+02 -.527E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.379E-04 -.206E-05 -.854E-05
0.713E+02 0.144E+02 0.468E+02 -.752E+02 -.138E+02 -.505E+02 0.389E+01 -.547E+00 0.367E+01 0.317E-04 0.646E-05 0.206E-05
0.561E+02 0.406E+02 -.475E+02 -.584E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.297E-04 0.143E-04 0.117E-04
0.248E+01 0.677E+02 0.277E+02 0.777E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.279E-04 0.145E-04 0.236E-05
0.637E+02 -.601E+02 0.933E+02 -.683E+02 0.641E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.791E-05 0.973E-05 -.378E-04
0.113E+03 0.321E+00 -.450E+02 -.120E+03 -.219E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 0.354E-05 -.128E-04 0.346E-04
-.129E+02 -.343E+02 0.485E+02 0.139E+02 0.352E+02 -.513E+02 -.102E+01 -.863E+00 0.286E+01 0.202E-03 -.856E-04 0.199E-03
0.760E+01 -.626E+02 -.270E+02 -.766E+01 0.650E+02 0.289E+02 0.603E-01 -.244E+01 -.189E+01 0.196E-03 -.149E-03 -.650E-04
-.138E+02 0.412E+02 -.851E+01 0.153E+02 -.433E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.285E-03 0.334E-03 -.154E-03
-.719E+01 0.227E+02 0.562E+02 0.731E+01 -.234E+02 -.592E+02 -.118E+00 0.727E+00 0.299E+01 -.656E-04 0.252E-03 0.305E-03
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.327E+00 0.194E+01 0.205E+01 0.125E+01 0.108E-03 0.128E-03 -.711E-04
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.277E-04 0.173E-03 -.206E-03
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.675E+01 -.224E+01 0.112E+01 0.395E-05 0.575E-04 -.895E-04
-.189E+02 -.431E+02 -.785E+02 0.222E+02 0.473E+02 0.832E+02 -.338E+01 -.420E+01 -.473E+01 0.714E-04 0.884E-04 -.757E-04
-.417E+02 -.386E+02 0.691E+02 0.465E+02 0.407E+02 -.740E+02 -.478E+01 -.215E+01 0.493E+01 -.790E-03 -.281E-03 0.617E-03
-.715E+00 -.540E+02 -.594E+02 0.186E+01 0.572E+02 0.657E+02 -.116E+01 -.319E+01 -.635E+01 -.326E-03 -.431E-03 -.874E-03
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.552E+00 -.102E+00 -.523E+01 -.458E-04 0.655E-04 0.298E-05
-.935E+02 0.162E+02 -.783E+01 0.984E+02 -.180E+02 0.698E+01 -.489E+01 0.182E+01 0.844E+00 -.774E-05 0.459E-04 -.292E-04
-.361E+02 -.627E+02 0.745E+02 0.391E+02 0.696E+02 -.774E+02 -.297E+01 -.689E+01 0.288E+01 -.102E-03 -.103E-04 -.161E-04
0.144E+02 -.405E+01 -.812E+02 -.144E+02 0.305E+01 0.865E+02 0.245E-01 0.100E+01 -.528E+01 -.168E-03 0.134E-03 -.103E-03
0.415E+02 0.247E+02 0.509E+01 -.447E+02 -.284E+02 -.741E+01 0.326E+01 0.365E+01 0.234E+01 -.334E-03 0.125E-03 -.210E-03
0.402E+02 -.653E+02 -.104E+02 -.424E+02 0.702E+02 0.963E+01 0.212E+01 -.482E+01 0.770E+00 -.176E-03 -.454E-04 -.989E-04
0.111E+02 -.819E+02 0.139E+02 -.112E+02 0.869E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.456E-04 -.602E-04 0.141E-04
0.421E+01 -.354E+02 -.735E+02 -.398E+01 0.359E+02 0.788E+02 -.232E+00 -.558E+00 -.533E+01 -.505E-04 -.164E-04 0.120E-05
0.620E+02 -.147E+02 -.431E+00 -.668E+02 0.124E+02 -.674E+00 0.474E+01 0.232E+01 0.111E+01 -.577E-04 -.305E-04 -.590E-05
-.356E+02 -.889E+02 0.867E+02 0.377E+02 0.952E+02 -.918E+02 -.206E+01 -.627E+01 0.505E+01 -.536E-04 -.644E-04 -.522E-07
-.371E+02 -.902E+02 -.710E+02 0.374E+02 0.963E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.234E-04 -.274E-04 0.321E-05
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.726E+00 0.158E+00 0.298E+01 0.787E-04 0.105E-03 -.136E-03
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.843E+00 -.171E+01 0.233E-03 0.608E-04 -.118E-03
0.374E+02 0.437E+02 -.238E+00 -.400E+02 -.450E+02 0.122E+01 0.262E+01 0.134E+01 -.984E+00 -.240E-03 -.109E-04 -.902E-04
0.705E+01 0.133E+01 0.522E+02 -.759E+01 0.455E+00 -.547E+02 0.538E+00 -.179E+01 0.249E+01 -.178E-03 0.107E-03 -.114E-03
0.374E+02 -.277E+01 -.276E+02 -.398E+02 0.478E+01 0.278E+02 0.231E+01 -.201E+01 -.192E+00 -.428E-03 0.199E-03 -.153E-03
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.599E+02 0.254E+02 0.110E+01 0.286E+01 -.390E+00 -.273E-03 -.213E-03 -.836E-04
-.282E+02 -.580E+02 -.551E+02 0.296E+02 0.648E+02 0.567E+02 -.133E+01 -.687E+01 -.167E+01 0.173E-03 0.912E-03 0.216E-03
-.757E+02 0.573E+02 -.447E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.147E+01 0.732E-03 -.461E-03 0.187E-03
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.478E+01 0.142E-03 0.201E-04 -.166E-03
-.350E+02 0.831E+02 -.331E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 0.406E-04 -.194E-03 0.553E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.585E+02 -.317E+02 0.348E-12 0.711E-13 -.192E-12 -.394E+02 0.585E+02 0.317E+02 -.195E-02 0.699E-02 -.845E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23015 10.56443 4.71039 -0.003947 0.002056 0.001850
7.78912 7.96117 3.97748 -0.008498 0.008041 -0.001589
3.88317 9.14038 3.22912 -0.004662 0.002421 -0.002277
19.57575 12.75165 7.48020 0.000851 -0.008160 -0.002674
16.67799 11.59771 7.49664 0.019713 -0.015849 0.044343
18.07748 15.49341 7.47791 0.007140 0.007066 0.001981
7.84838 9.82512 4.08263 -0.014173 -0.001789 0.005204
4.82898 10.73493 3.49583 0.003223 -0.003590 -0.011931
10.59169 10.80869 5.22363 0.004109 0.017379 0.011141
13.26751 9.52004 5.23564 -0.020244 -0.001442 -0.025778
11.02250 8.46680 7.09014 0.000394 -0.002433 -0.000444
18.39099 11.47483 6.76118 0.012252 -0.000680 0.008629
19.50473 14.48439 6.80718 0.020756 0.010171 0.009454
19.30034 8.42250 6.70688 -0.005178 -0.002559 0.008517
17.35354 6.39467 5.65099 -0.012147 -0.007595 0.003819
17.20066 7.31275 8.57650 0.004362 -0.000220 0.001643
8.22709 10.48939 2.61653 -0.016249 -0.016530 -0.004296
9.04672 10.23047 5.14791 0.017212 0.000000 -0.006071
5.56409 11.25079 2.08128 0.005008 0.000846 -0.001849
3.76862 11.95829 3.89828 0.002386 -0.005823 0.009796
18.32298 11.64041 5.11647 -0.019158 -0.005287 -0.005650
18.98154 9.97967 7.12524 0.008975 0.015485 0.001423
19.37512 14.26973 5.15040 0.017864 -0.005603 -0.009526
20.93410 15.31152 7.04233 -0.014297 -0.001841 -0.001458
11.63408 9.55054 5.84815 0.009593 0.004390 -0.001436
10.14911 9.22348 8.37124 0.002400 -0.001851 0.003674
13.92664 11.11469 5.32843 -0.043625 -0.033740 -0.031116
17.94026 7.37858 6.97860 0.004118 0.005861 0.008557
18.25645 7.68775 9.88043 -0.002507 0.005222 0.006510
18.40509 5.14074 5.09208 -0.006735 -0.005039 0.001946
5.88160 9.99257 5.58799 0.003428 0.000806 -0.009423
6.46457 11.58120 5.07342 0.006195 0.000100 -0.006726
7.45963 10.88913 2.15541 0.005438 0.001348 -0.005403
7.63445 7.50249 4.96579 -0.000716 -0.005032 -0.007457
8.74090 7.58172 3.57552 -0.001882 -0.008401 0.004547
6.98585 7.61924 3.30679 0.002425 0.001825 0.006111
3.08751 9.26360 2.47839 0.000109 0.005392 -0.001254
3.41719 8.78507 4.16168 -0.004140 0.001470 0.002422
4.55541 8.34440 2.87473 -0.000080 -0.001909 -0.000316
5.00975 11.71302 1.43267 -0.001187 -0.001689 0.006540
2.91731 11.71074 4.28989 0.003543 -0.001633 0.000267
11.08364 11.20844 3.87462 -0.003531 -0.001151 0.015923
10.55775 11.98638 6.13998 0.000283 -0.011107 -0.008986
13.98783 8.47146 6.02490 -0.001221 0.005774 -0.005692
13.33052 9.17353 3.78339 -0.001408 -0.002143 0.009796
10.07794 7.48341 6.48627 0.003703 0.003375 -0.000758
12.20651 7.78211 7.67990 0.000666 -0.001968 -0.003709
9.20041 9.55267 8.20724 -0.001485 0.001489 0.000377
10.62981 9.83076 9.03172 -0.012323 -0.002354 -0.008516
14.61244 11.41301 4.63755 -0.001023 0.001915 0.015582
14.10116 11.55721 6.22786 -0.018318 0.008315 -0.032727
19.45156 12.78246 8.57633 0.003527 0.000456 0.000820
20.59757 12.37516 7.29330 -0.002139 0.011059 0.000091
18.69198 12.48767 4.78944 0.003740 0.008635 -0.005471
16.68339 11.39823 8.57880 0.000844 0.010613 0.005889
16.01560 10.85881 7.01996 0.051071 -0.001050 0.021486
16.24535 12.59721 7.33434 0.001955 0.005559 0.003782
18.05509 16.50218 7.03733 -0.002094 -0.001622 -0.001903
18.13941 15.60390 8.57187 -0.001992 0.001843 0.004542
17.11562 15.01005 7.24990 -0.004028 0.002979 0.001296
19.61666 15.01724 4.58111 0.002835 0.003614 -0.006112
20.94398 16.01252 7.71157 -0.000634 0.000348 -0.002062
19.64673 8.32118 5.25590 0.000201 0.002581 -0.002045
20.47566 8.01479 7.52864 0.006609 0.000898 0.005533
16.10048 5.75396 6.14435 0.004658 0.006792 -0.005149
17.10888 7.25166 4.45733 -0.002472 0.001412 -0.002723
16.08498 8.30056 8.66888 -0.005316 -0.001990 0.004020
16.68398 5.92471 8.75178 0.003020 -0.010163 -0.000156
18.45404 8.65957 10.10487 -0.001565 -0.001601 -0.004478
19.06688 7.10557 10.07678 0.005778 0.000482 0.004578
19.14369 5.36173 4.42837 -0.002440 0.002464 -0.007597
18.69178 4.38518 5.71084 -0.008970 0.003357 -0.007335
-----------------------------------------------------------------------------------
total drift: 0.029764 -0.034744 0.023469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4984195229 eV
energy without entropy= -383.5486318817 energy(sigma->0) = -383.51515698
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.673 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
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 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 716.603
User time (sec): 636.671
System time (sec): 79.932
Elapsed time (sec): 718.102
Maximum memory used (kb): 1307440.
Average memory used (kb): N/A
Minor page faults: 389257
Major page faults: 0
Voluntary context switches: 13390