iterations/neb0_image06_iter55_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:35:06
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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.84 7 1.88
2 0.270 0.396 0.284- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.642 0.482- 52 1.11 53 1.11 12 1.82 13 1.87
5 0.564 0.582 0.520- 55 1.10 56 1.12 57 1.18 12 1.85
6 0.592 0.776 0.480- 60 1.10 58 1.10 59 1.10 13 1.90
7 0.272 0.489 0.289- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.361 0.539 0.363- 42 1.47 43 1.50 18 1.63 25 1.75
10 0.444 0.471 0.345- 44 1.48 45 1.57 25 1.74 27 1.78
11 0.377 0.420 0.489- 46 1.47 47 1.50 25 1.74 26 1.74
12 0.613 0.579 0.445- 22 1.64 21 1.68 4 1.82 5 1.85
13 0.642 0.728 0.436- 24 1.66 23 1.68 4 1.87 6 1.90
14 0.634 0.422 0.429- 63 1.46 64 1.51 22 1.66 28 1.73
15 0.567 0.322 0.358- 66 1.45 65 1.48 30 1.75 28 1.85
16 0.563 0.366 0.555- 68 1.48 67 1.53 29 1.66 28 1.72
17 0.284 0.518 0.189- 33 0.99 7 1.65
18 0.310 0.513 0.361- 9 1.63 7 1.64
19 0.196 0.563 0.157- 40 0.97 8 1.68
20 0.136 0.595 0.280- 41 0.96 8 1.67
21 0.594 0.588 0.340- 54 0.98 12 1.68
22 0.630 0.502 0.459- 12 1.64 14 1.66
23 0.638 0.715 0.325- 61 0.97 13 1.68
24 0.688 0.774 0.449- 62 0.98 13 1.66
25 0.393 0.471 0.402- 11 1.74 10 1.74 9 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.74
27 0.447 0.558 0.321- 51 1.02 50 1.11 10 1.78
28 0.588 0.373 0.452- 16 1.72 14 1.73 15 1.85
29 0.597 0.385 0.639- 69 1.08 70 1.09 16 1.66
30 0.603 0.258 0.321- 72 1.00 71 1.00 15 1.75
31 0.207 0.498 0.389- 1 1.10
32 0.227 0.577 0.354- 1 1.10
33 0.260 0.542 0.160- 17 0.99
34 0.265 0.372 0.349- 2 1.10
35 0.302 0.376 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.10
37 0.114 0.462 0.182- 3 1.10
38 0.125 0.438 0.294- 3 1.10
39 0.162 0.414 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.581 0.305- 20 0.96
42 0.377 0.558 0.275- 9 1.47
43 0.363 0.597 0.427- 9 1.50
44 0.477 0.438 0.404- 10 1.48
45 0.448 0.433 0.254- 10 1.57
46 0.346 0.369 0.454- 11 1.47
47 0.417 0.388 0.529- 11 1.50
48 0.317 0.476 0.565- 26 1.02
49 0.364 0.490 0.620- 26 1.02
50 0.484 0.564 0.315- 27 1.11
51 0.434 0.586 0.371- 27 1.02
52 0.644 0.643 0.554- 4 1.11
53 0.689 0.631 0.474- 4 1.11
54 0.609 0.623 0.306- 21 0.98
55 0.567 0.589 0.593- 5 1.10
56 0.553 0.529 0.504- 5 1.12
57 0.538 0.620 0.490- 5 1.18
58 0.591 0.826 0.451- 6 1.10
59 0.594 0.782 0.553- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.285- 23 0.97
62 0.688 0.806 0.499- 24 0.98
63 0.644 0.417 0.334- 14 1.46
64 0.673 0.400 0.485- 14 1.51
65 0.526 0.290 0.393- 15 1.48
66 0.560 0.365 0.281- 15 1.45
67 0.525 0.417 0.565- 16 1.53
68 0.546 0.298 0.567- 16 1.48
69 0.604 0.436 0.658- 29 1.08
70 0.627 0.357 0.656- 29 1.09
71 0.626 0.270 0.277- 30 1.00
72 0.611 0.220 0.360- 30 1.00
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)
0.217982740 0.526292320 0.330093380
0.270485890 0.395666180 0.283713200
0.140121570 0.454904290 0.231864810
0.652590040 0.642197580 0.481732630
0.563855150 0.581530400 0.520200090
0.592453090 0.775855330 0.479804050
0.271812500 0.489065570 0.288968990
0.171603550 0.534531510 0.250067140
0.361033770 0.538727710 0.363415860
0.443699210 0.470829540 0.344967700
0.376709150 0.419624550 0.488961170
0.612828310 0.579058330 0.444936190
0.642343330 0.727916260 0.435515880
0.634258780 0.421789390 0.428721670
0.566873690 0.321811290 0.357604950
0.563343450 0.366294070 0.554722180
0.284124990 0.518293930 0.188943930
0.309617290 0.513215430 0.361244910
0.196013190 0.562626330 0.156697430
0.135659000 0.594590400 0.279567970
0.594186350 0.587586170 0.339750820
0.629570400 0.501522860 0.458643700
0.637711180 0.715204490 0.324998500
0.687823580 0.774431600 0.449079430
0.393124040 0.471371510 0.401908780
0.348507470 0.458712840 0.576247240
0.447113490 0.557708530 0.320583640
0.587824750 0.373145190 0.451594410
0.597023730 0.385327130 0.639156230
0.602617760 0.258328600 0.320919290
0.206961340 0.497999910 0.389170470
0.226726650 0.576927030 0.353702040
0.259518730 0.542315400 0.159506900
0.265115140 0.372157950 0.349317060
0.302169080 0.376177080 0.256923400
0.243707640 0.378829160 0.238628630
0.113603020 0.461632270 0.182162210
0.124516770 0.438109350 0.294407970
0.162004970 0.414349290 0.208712690
0.177163440 0.584357630 0.113124590
0.107624420 0.580898570 0.305189600
0.377230620 0.558455830 0.274823680
0.363318870 0.596619690 0.427215850
0.476798250 0.438187920 0.404167590
0.447872400 0.433190660 0.253518550
0.345604630 0.369324950 0.454238570
0.417194150 0.387708390 0.528856080
0.316979810 0.475731710 0.565079850
0.364001280 0.490107760 0.619694120
0.483611660 0.564012050 0.314666310
0.434429400 0.586285460 0.371126990
0.644278400 0.643381970 0.553513380
0.688528190 0.631098520 0.474191410
0.608547840 0.623392120 0.306176180
0.566939720 0.588903690 0.592690990
0.552832480 0.529374620 0.504474190
0.538178600 0.620420260 0.490360200
0.591251990 0.826499900 0.450857180
0.594388010 0.782187950 0.552774760
0.559873620 0.752712080 0.465593950
0.643288230 0.752867770 0.285334970
0.687580210 0.806230940 0.498538880
0.644068580 0.416993820 0.333719720
0.673150770 0.400193650 0.485247340
0.526206120 0.289830750 0.392826700
0.559689700 0.364607460 0.281066720
0.525442590 0.416513870 0.565466820
0.545692590 0.297710930 0.566613110
0.604307480 0.436335570 0.658447040
0.626717310 0.356551490 0.656462160
0.626421820 0.269840710 0.276511780
0.611229960 0.220117620 0.360080860
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)
0.21798274 0.52629232 0.33009338
0.27048589 0.39566618 0.28371320
0.14012157 0.45490429 0.23186481
0.65259004 0.64219758 0.48173263
0.56385515 0.58153040 0.52020009
0.59245309 0.77585533 0.47980405
0.27181250 0.48906557 0.28896899
0.17160355 0.53453151 0.25006714
0.36103377 0.53872771 0.36341586
0.44369921 0.47082954 0.34496770
0.37670915 0.41962455 0.48896117
0.61282831 0.57905833 0.44493619
0.64234333 0.72791626 0.43551588
0.63425878 0.42178939 0.42872167
0.56687369 0.32181129 0.35760495
0.56334345 0.36629407 0.55472218
0.28412499 0.51829393 0.18894393
0.30961729 0.51321543 0.36124491
0.19601319 0.56262633 0.15669743
0.13565900 0.59459040 0.27956797
0.59418635 0.58758617 0.33975082
0.62957040 0.50152286 0.45864370
0.63771118 0.71520449 0.32499850
0.68782358 0.77443160 0.44907943
0.39312404 0.47137151 0.40190878
0.34850747 0.45871284 0.57624724
0.44711349 0.55770853 0.32058364
0.58782475 0.37314519 0.45159441
0.59702373 0.38532713 0.63915623
0.60261776 0.25832860 0.32091929
0.20696134 0.49799991 0.38917047
0.22672665 0.57692703 0.35370204
0.25951873 0.54231540 0.15950690
0.26511514 0.37215795 0.34931706
0.30216908 0.37617708 0.25692340
0.24370764 0.37882916 0.23862863
0.11360302 0.46163227 0.18216221
0.12451677 0.43810935 0.29440797
0.16200497 0.41434929 0.20871269
0.17716344 0.58435763 0.11312459
0.10762442 0.58089857 0.30518960
0.37723062 0.55845583 0.27482368
0.36331887 0.59661969 0.42721585
0.47679825 0.43818792 0.40416759
0.44787240 0.43319066 0.25351855
0.34560463 0.36932495 0.45423857
0.41719415 0.38770839 0.52885608
0.31697981 0.47573171 0.56507985
0.36400128 0.49010776 0.61969412
0.48361166 0.56401205 0.31466631
0.43442940 0.58628546 0.37112699
0.64427840 0.64338197 0.55351338
0.68852819 0.63109852 0.47419141
0.60854784 0.62339212 0.30617618
0.56693972 0.58890369 0.59269099
0.55283248 0.52937462 0.50447419
0.53817860 0.62042026 0.49036020
0.59125199 0.82649990 0.45085718
0.59438801 0.78218795 0.55277476
0.55987362 0.75271208 0.46559395
0.64328823 0.75286777 0.28533497
0.68758021 0.80623094 0.49853888
0.64406858 0.41699382 0.33371972
0.67315077 0.40019365 0.48524734
0.52620612 0.28983075 0.39282670
0.55968970 0.36460746 0.28106672
0.52544259 0.41651387 0.56546682
0.54569259 0.29771093 0.56661311
0.60430748 0.43633557 0.65844704
0.62671731 0.35655149 0.65646216
0.62642182 0.26984071 0.27651178
0.61122996 0.22011762 0.36008086
position of ions in cartesian coordinates (Angst):
6.53948220 10.52584640 4.95140070
8.11457670 7.91332360 4.25569800
4.20364710 9.09808580 3.47797215
19.57770120 12.84395160 7.22598945
16.91565450 11.63060800 7.80300135
17.77359270 15.51710660 7.19706075
8.15437500 9.78131140 4.33453485
5.14810650 10.69063020 3.75100710
10.83101310 10.77455420 5.45123790
13.31097630 9.41659080 5.17451550
11.30127450 8.39249100 7.33441755
18.38484930 11.58116660 6.67404285
19.27029990 14.55832520 6.53273820
19.02776340 8.43578780 6.43082505
17.00621070 6.43622580 5.36407425
16.90030350 7.32588140 8.32083270
8.52374970 10.36587860 2.83415895
9.28851870 10.26430860 5.41867365
5.88039570 11.25252660 2.35046145
4.06977000 11.89180800 4.19351955
17.82559050 11.75172340 5.09626230
18.88711200 10.03045720 6.87965550
19.13133540 14.30408980 4.87497750
20.63470740 15.48863200 6.73619145
11.79372120 9.42743020 6.02863170
10.45522410 9.17425680 8.64370860
13.41340470 11.15417060 4.80875460
17.63474250 7.46290380 6.77391615
17.91071190 7.70654260 9.58734345
18.07853280 5.16657200 4.81378935
6.20884020 9.95999820 5.83755705
6.80179950 11.53854060 5.30553060
7.78556190 10.84630800 2.39260350
7.95345420 7.44315900 5.23975590
9.06507240 7.52354160 3.85385100
7.31122920 7.57658320 3.57942945
3.40809060 9.23264540 2.73243315
3.73550310 8.76218700 4.41611955
4.86014910 8.28698580 3.13069035
5.31490320 11.68715260 1.69686885
3.22873260 11.61797140 4.57784400
11.31691860 11.16911660 4.12235520
10.89956610 11.93239380 6.40823775
14.30394750 8.76375840 6.06251385
13.43617200 8.66381320 3.80277825
10.36813890 7.38649900 6.81357855
12.51582450 7.75416780 7.93284120
9.50939430 9.51463420 8.47619775
10.92003840 9.80215520 9.29541180
14.50834980 11.28024100 4.71999465
13.03288200 11.72570920 5.56690485
19.32835200 12.86763940 8.30270070
20.65584570 12.62197040 7.11287115
18.25643520 12.46784240 4.59264270
17.00819160 11.77807380 8.89036485
16.58497440 10.58749240 7.56711285
16.14535800 12.40840520 7.35540300
17.73755970 16.52999800 6.76285770
17.83164030 15.64375900 8.29162140
16.79620860 15.05424160 6.98390925
19.29864690 15.05735540 4.28002455
20.62740630 16.12461880 7.47808320
19.32205740 8.33987640 5.00579580
20.19452310 8.00387300 7.27871010
15.78618360 5.79661500 5.89240050
16.79069100 7.29214920 4.21600080
15.76327770 8.33027740 8.48200230
16.37077770 5.95421860 8.49919665
18.12922440 8.72671140 9.87670560
18.80151930 7.13102980 9.84693240
18.79265460 5.39681420 4.14767670
18.33689880 4.40235240 5.40121290
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2389
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1441190E+04 (-0.4419697E+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 = 14765.77484102
-Hartree energ DENC = -20291.55648973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73692200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03879098
eigenvalues EBANDS = -1102.65413504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1441.18988141 eV
energy without entropy = 1441.15109043 energy(sigma->0) = 1441.17695108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1205590E+04 (-0.1128732E+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 = 14765.77484102
-Hartree energ DENC = -20291.55648973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73692200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05856994
eigenvalues EBANDS = -2308.26407218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.59972322 eV
energy without entropy = 235.54115329 energy(sigma->0) = 235.58019991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6005032E+03 (-0.5969930E+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 = 14765.77484102
-Hartree energ DENC = -20291.55648973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73692200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01980240
eigenvalues EBANDS = -2908.72847327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.90344539 eV
energy without entropy = -364.92324780 energy(sigma->0) = -364.91004619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6602995E+02 (-0.6577290E+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 = 14765.77484102
-Hartree energ DENC = -20291.55648973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73692200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01343184
eigenvalues EBANDS = -2974.75205090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.93339359 eV
energy without entropy = -430.94682544 energy(sigma->0) = -430.93787087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1438998E+01 (-0.1436072E+01)
number of electron 183.9999989 magnetization
augmentation part 8.2361957 magnetization
Broyden mixing:
rms(total) = 0.42464E+01 rms(broyden)= 0.42440E+01
rms(prec ) = 0.44063E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -20291.55648973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73692200
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01335462
eigenvalues EBANDS = -2976.19097175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.37239166 eV
energy without entropy = -432.38574628 energy(sigma->0) = -432.37684320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4538607E+02 (-0.1491429E+02)
number of electron 183.9999992 magnetization
augmentation part 6.3232437 magnetization
Broyden mixing:
rms(total) = 0.20749E+01 rms(broyden)= 0.20741E+01
rms(prec ) = 0.21127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
1.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -20718.88020848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.81755535
PAW double counting = 10106.50657534 -9960.97237120
entropy T*S EENTRO = 0.05158907
eigenvalues EBANDS = -2523.52600636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.98631966 eV
energy without entropy = -387.03790874 energy(sigma->0) = -387.00351602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3344947E+01 (-0.1277089E+01)
number of electron 183.9999993 magnetization
augmentation part 6.0485507 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
1.2815 1.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -20858.07357774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.72872330
PAW double counting = 14936.64147712 -14791.77156208
entropy T*S EENTRO = 0.04149720
eigenvalues EBANDS = -2388.22447721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64137280 eV
energy without entropy = -383.68287000 energy(sigma->0) = -383.65520520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1442411E+01 (-0.2758646E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1414873 magnetization
Broyden mixing:
rms(total) = 0.43549E+00 rms(broyden)= 0.43540E+00
rms(prec ) = 0.45477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
2.2275 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -20932.41523134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.72425026
PAW double counting = 17159.08395877 -17014.42204271
entropy T*S EENTRO = 0.03974429
eigenvalues EBANDS = -2316.22618755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.19896166 eV
energy without entropy = -382.23870595 energy(sigma->0) = -382.21220976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5510085E+00 (-0.1087546E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1131137 magnetization
Broyden mixing:
rms(total) = 0.13867E+00 rms(broyden)= 0.13849E+00
rms(prec ) = 0.15888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.2802 1.1328 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21012.52902732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.71153346
PAW double counting = 18789.84731669 -18645.46649039
entropy T*S EENTRO = 0.04111637
eigenvalues EBANDS = -2239.26894859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64795316 eV
energy without entropy = -381.68906954 energy(sigma->0) = -381.66165862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6984799E-01 (-0.4368814E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1049475 magnetization
Broyden mixing:
rms(total) = 0.11394E+00 rms(broyden)= 0.11370E+00
rms(prec ) = 0.13038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.3110 1.1197 0.9703 0.7420 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21032.52296923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.27624177
PAW double counting = 18900.01874700 -18755.61326905
entropy T*S EENTRO = 0.05383892
eigenvalues EBANDS = -2219.80724119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57810517 eV
energy without entropy = -381.63194409 energy(sigma->0) = -381.59605148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2968179E-01 (-0.2154330E-01)
number of electron 183.9999992 magnetization
augmentation part 6.0998571 magnetization
Broyden mixing:
rms(total) = 0.78818E-01 rms(broyden)= 0.78650E-01
rms(prec ) = 0.95696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.2694 1.2961 0.9470 0.9470 0.6107 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21041.38916282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49287341
PAW double counting = 18935.99818307 -18791.57417716
entropy T*S EENTRO = 0.04642882
eigenvalues EBANDS = -2211.13911531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54842339 eV
energy without entropy = -381.59485220 energy(sigma->0) = -381.56389966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1233581E-01 (-0.6954163E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1041494 magnetization
Broyden mixing:
rms(total) = 0.78805E-01 rms(broyden)= 0.78643E-01
rms(prec ) = 0.93146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
2.1257 1.7735 1.0603 1.0603 0.6577 0.6577 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21051.53798582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64690846
PAW double counting = 18925.23753232 -18780.77542555
entropy T*S EENTRO = 0.05566537
eigenvalues EBANDS = -2201.17932897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.53608757 eV
energy without entropy = -381.59175295 energy(sigma->0) = -381.55464270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1842249E-01 (-0.1889364E-02)
number of electron 183.9999993 magnetization
augmentation part 6.0985592 magnetization
Broyden mixing:
rms(total) = 0.62251E-01 rms(broyden)= 0.62088E-01
rms(prec ) = 0.75083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
2.3247 2.3247 1.1241 1.1241 0.8968 0.4987 0.4836 0.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21063.81509900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85091792
PAW double counting = 18912.48041549 -18767.98263300
entropy T*S EENTRO = 0.05636253
eigenvalues EBANDS = -2189.12417563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.51766508 eV
energy without entropy = -381.57402761 energy(sigma->0) = -381.53645259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1245112E-01 (-0.5032095E-02)
number of electron 183.9999993 magnetization
augmentation part 6.0987390 magnetization
Broyden mixing:
rms(total) = 0.46971E-01 rms(broyden)= 0.46824E-01
rms(prec ) = 0.55912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.6122 2.6122 1.1242 1.1242 0.9257 0.6987 0.6987 0.4326 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21082.53201845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14591137
PAW double counting = 18899.20140245 -18754.65614047
entropy T*S EENTRO = 0.05187943
eigenvalues EBANDS = -2170.73279491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50521396 eV
energy without entropy = -381.55709339 energy(sigma->0) = -381.52250710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7770858E-03 (-0.1437940E-02)
number of electron 183.9999993 magnetization
augmentation part 6.0984857 magnetization
Broyden mixing:
rms(total) = 0.53912E-01 rms(broyden)= 0.53861E-01
rms(prec ) = 0.60695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
2.6787 2.6787 1.0957 1.0957 0.7503 0.7503 0.7722 0.5962 0.4300 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21095.34834832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32440132
PAW double counting = 18888.45858209 -18743.89192672
entropy T*S EENTRO = 0.05334539
eigenvalues EBANDS = -2158.11703724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50443687 eV
energy without entropy = -381.55778226 energy(sigma->0) = -381.52221867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2771588E-03 (-0.7915233E-03)
number of electron 183.9999993 magnetization
augmentation part 6.0952289 magnetization
Broyden mixing:
rms(total) = 0.23137E-01 rms(broyden)= 0.23005E-01
rms(prec ) = 0.29231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
3.1147 2.5416 1.1103 1.1103 1.0338 0.8018 0.8018 0.5828 0.5828 0.4213
0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21099.60738813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37119486
PAW double counting = 18878.57828077 -18734.00905748
entropy T*S EENTRO = 0.05046056
eigenvalues EBANDS = -2153.90419691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50415972 eV
energy without entropy = -381.55462028 energy(sigma->0) = -381.52097990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5839840E-02 (-0.3909982E-03)
number of electron 183.9999993 magnetization
augmentation part 6.0945176 magnetization
Broyden mixing:
rms(total) = 0.14565E-01 rms(broyden)= 0.14533E-01
rms(prec ) = 0.19691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
3.4199 2.4968 1.2543 1.2543 0.9864 0.9864 0.9256 0.9256 0.5872 0.5872
0.4167 0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21107.08654809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45066666
PAW double counting = 18868.37506420 -18723.79847298
entropy T*S EENTRO = 0.05245516
eigenvalues EBANDS = -2146.51971112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50999956 eV
energy without entropy = -381.56245472 energy(sigma->0) = -381.52748461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1089182E-01 (-0.3692800E-03)
number of electron 183.9999993 magnetization
augmentation part 6.0934098 magnetization
Broyden mixing:
rms(total) = 0.14074E-01 rms(broyden)= 0.14028E-01
rms(prec ) = 0.17103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
4.2554 2.4692 2.1220 1.2268 0.9641 0.9641 0.9126 0.7926 0.7926 0.6194
0.6194 0.4183 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21114.88664652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50597109
PAW double counting = 18857.88546270 -18713.30632211
entropy T*S EENTRO = 0.05259766
eigenvalues EBANDS = -2138.78850082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52089138 eV
energy without entropy = -381.57348904 energy(sigma->0) = -381.53842393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9525436E-02 (-0.2078810E-03)
number of electron 183.9999993 magnetization
augmentation part 6.0930020 magnetization
Broyden mixing:
rms(total) = 0.10810E-01 rms(broyden)= 0.10803E-01
rms(prec ) = 0.12377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
4.8476 2.5211 2.2864 0.8931 0.8931 1.1207 1.1207 0.9101 0.9101 0.8555
0.5944 0.5944 0.4180 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21122.02625280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54130189
PAW double counting = 18846.87804587 -18702.29660663
entropy T*S EENTRO = 0.05172145
eigenvalues EBANDS = -2131.69517321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.53041681 eV
energy without entropy = -381.58213827 energy(sigma->0) = -381.54765730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5658021E-02 (-0.1438627E-03)
number of electron 183.9999993 magnetization
augmentation part 6.0929665 magnetization
Broyden mixing:
rms(total) = 0.10095E-01 rms(broyden)= 0.10086E-01
rms(prec ) = 0.11236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
5.3300 2.4835 2.4835 1.2432 1.0858 1.0858 1.0298 1.0298 0.8150 0.8150
0.7017 0.5914 0.5914 0.4178 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21124.54312172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54987149
PAW double counting = 18844.69618228 -18700.11446136
entropy T*S EENTRO = 0.05204431
eigenvalues EBANDS = -2129.19313644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.53607484 eV
energy without entropy = -381.58811914 energy(sigma->0) = -381.55342294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5585076E-02 (-0.3018086E-04)
number of electron 183.9999993 magnetization
augmentation part 6.0930117 magnetization
Broyden mixing:
rms(total) = 0.70329E-02 rms(broyden)= 0.70291E-02
rms(prec ) = 0.78979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
6.1295 2.8351 2.4748 1.5258 1.1684 1.1684 1.0312 1.0312 0.8322 0.8322
0.7980 0.7980 0.5960 0.5960 0.4178 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21125.93428633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54650264
PAW double counting = 18848.37072356 -18703.78891243
entropy T*S EENTRO = 0.05173397
eigenvalues EBANDS = -2127.80396794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54165991 eV
energy without entropy = -381.59339388 energy(sigma->0) = -381.55890457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5572560E-02 (-0.3314444E-04)
number of electron 183.9999993 magnetization
augmentation part 6.0930621 magnetization
Broyden mixing:
rms(total) = 0.49106E-02 rms(broyden)= 0.49086E-02
rms(prec ) = 0.55118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
6.5992 2.9904 2.3836 1.4728 1.4728 1.1611 0.8715 0.8715 0.9645 0.9645
0.9512 0.9512 0.7089 0.5947 0.5947 0.4178 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21127.22200208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54353440
PAW double counting = 18852.93853765 -18708.35645635
entropy T*S EENTRO = 0.05175191
eigenvalues EBANDS = -2126.51914461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54723247 eV
energy without entropy = -381.59898438 energy(sigma->0) = -381.56448311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2565076E-02 (-0.1391075E-04)
number of electron 183.9999993 magnetization
augmentation part 6.0933224 magnetization
Broyden mixing:
rms(total) = 0.17357E-02 rms(broyden)= 0.17140E-02
rms(prec ) = 0.21381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
6.9433 3.1465 2.2368 1.9610 1.9610 1.1846 1.1224 1.1224 0.8582 0.8582
0.8814 0.8814 0.7858 0.7858 0.5949 0.5949 0.4178 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21127.60507821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53935411
PAW double counting = 18853.83050304 -18709.24772272
entropy T*S EENTRO = 0.05211598
eigenvalues EBANDS = -2126.13551637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54979755 eV
energy without entropy = -381.60191353 energy(sigma->0) = -381.56716954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2870850E-02 (-0.1445651E-04)
number of electron 183.9999993 magnetization
augmentation part 6.0933109 magnetization
Broyden mixing:
rms(total) = 0.17202E-02 rms(broyden)= 0.17174E-02
rms(prec ) = 0.19692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
7.4745 3.6437 2.2360 2.2360 1.7172 1.2358 1.1357 1.1357 0.8648 0.8648
0.8649 0.8649 0.8724 0.8724 0.7989 0.5950 0.5950 0.4178 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21127.90779999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53493961
PAW double counting = 18856.24160961 -18711.65838053
entropy T*S EENTRO = 0.05217426
eigenvalues EBANDS = -2125.83175797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55266840 eV
energy without entropy = -381.60484266 energy(sigma->0) = -381.57005982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1002270E-02 (-0.4403169E-05)
number of electron 183.9999993 magnetization
augmentation part 6.0933159 magnetization
Broyden mixing:
rms(total) = 0.23812E-02 rms(broyden)= 0.23796E-02
rms(prec ) = 0.26016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
7.7540 4.0009 2.3237 2.3237 2.1292 1.2754 1.2754 0.8576 0.8576 1.1427
0.8659 0.8659 0.9950 0.9950 0.9446 0.7896 0.5950 0.5950 0.4178 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.03385815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53316805
PAW double counting = 18857.55540921 -18712.97223789
entropy T*S EENTRO = 0.05215195
eigenvalues EBANDS = -2125.70485045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55367067 eV
energy without entropy = -381.60582261 energy(sigma->0) = -381.57105465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8274982E-03 (-0.3688911E-05)
number of electron 183.9999993 magnetization
augmentation part 6.0931992 magnetization
Broyden mixing:
rms(total) = 0.74156E-03 rms(broyden)= 0.73294E-03
rms(prec ) = 0.82016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
8.1073 4.7766 2.5743 2.5743 1.8852 1.8852 0.8526 0.8526 1.0990 1.0990
1.0117 1.0117 1.0440 0.8975 0.8975 0.4178 0.4178 0.5950 0.5950 0.7533
0.7533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.07432330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53137350
PAW double counting = 18857.18007061 -18712.59695041
entropy T*S EENTRO = 0.05200927
eigenvalues EBANDS = -2125.66322446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55449817 eV
energy without entropy = -381.60650743 energy(sigma->0) = -381.57183459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3163643E-03 (-0.1097471E-05)
number of electron 183.9999993 magnetization
augmentation part 6.0931968 magnetization
Broyden mixing:
rms(total) = 0.66153E-03 rms(broyden)= 0.66085E-03
rms(prec ) = 0.73725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
8.1721 4.7600 2.5934 2.5934 1.9454 1.9454 1.0692 1.0692 0.8578 0.8578
1.0870 1.0870 0.8720 0.8720 0.9885 0.4178 0.4178 0.5950 0.5950 0.7727
0.7727 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.09976305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53078157
PAW double counting = 18857.12335517 -18712.54023003
entropy T*S EENTRO = 0.05208581
eigenvalues EBANDS = -2125.63759062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55481453 eV
energy without entropy = -381.60690034 energy(sigma->0) = -381.57217647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6473402E-04 (-0.2726039E-06)
number of electron 183.9999993 magnetization
augmentation part 6.0931605 magnetization
Broyden mixing:
rms(total) = 0.44504E-03 rms(broyden)= 0.44437E-03
rms(prec ) = 0.50055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
8.2113 5.0063 2.6682 2.6682 1.9222 1.9222 1.3375 1.3375 1.1283 1.1283
0.8562 0.8562 0.8802 0.8802 0.4178 0.4178 0.5950 0.5950 1.0382 0.9162
0.9162 0.7363 0.7363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.11204989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53077300
PAW double counting = 18856.74818480 -18712.16504423
entropy T*S EENTRO = 0.05202911
eigenvalues EBANDS = -2125.62531868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55487926 eV
energy without entropy = -381.60690838 energy(sigma->0) = -381.57222230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1588706E-03 (-0.6674733E-06)
number of electron 183.9999993 magnetization
augmentation part 6.0931353 magnetization
Broyden mixing:
rms(total) = 0.39626E-03 rms(broyden)= 0.39510E-03
rms(prec ) = 0.44381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
8.4001 5.4271 2.7592 2.7592 1.8686 1.8686 1.8838 1.3385 1.1063 1.1063
0.8571 0.8571 0.8864 0.8864 0.4178 0.4178 0.5950 0.5950 1.0798 0.9142
0.9142 0.9112 0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.12721155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53074783
PAW double counting = 18856.03172238 -18711.44866713
entropy T*S EENTRO = 0.05201670
eigenvalues EBANDS = -2125.61019298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55503813 eV
energy without entropy = -381.60705484 energy(sigma->0) = -381.57237704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6078552E-04 (-0.2812065E-06)
number of electron 183.9999993 magnetization
augmentation part 6.0931545 magnetization
Broyden mixing:
rms(total) = 0.32131E-03 rms(broyden)= 0.32107E-03
rms(prec ) = 0.34560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
8.4436 5.5071 2.7453 2.6899 2.2260 2.2260 1.6556 1.1850 1.1850 1.2612
1.2612 0.8553 0.8553 0.9534 0.9534 0.8707 0.8707 0.4178 0.4178 0.5950
0.5950 0.8659 0.8659 0.7612 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.14236108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53086727
PAW double counting = 18855.92159435 -18711.33857741
entropy T*S EENTRO = 0.05204176
eigenvalues EBANDS = -2125.59521042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55509892 eV
energy without entropy = -381.60714068 energy(sigma->0) = -381.57244617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1928859E-04 (-0.8361898E-07)
number of electron 183.9999993 magnetization
augmentation part 6.0931551 magnetization
Broyden mixing:
rms(total) = 0.18325E-03 rms(broyden)= 0.18316E-03
rms(prec ) = 0.20310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7029
8.6340 6.0128 3.3528 2.5959 2.3504 2.3504 2.0678 1.2966 1.2966 1.1466
1.1466 1.1870 0.8553 0.8553 0.8851 0.8851 0.4178 0.4178 0.5950 0.5950
0.9245 0.9245 0.9707 0.9707 0.7711 0.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.15002354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53098101
PAW double counting = 18856.04650914 -18711.46350950
entropy T*S EENTRO = 0.05204349
eigenvalues EBANDS = -2125.58766542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55511821 eV
energy without entropy = -381.60716170 energy(sigma->0) = -381.57246604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4047050E-04 (-0.1742321E-06)
number of electron 183.9999993 magnetization
augmentation part 6.0931612 magnetization
Broyden mixing:
rms(total) = 0.12487E-03 rms(broyden)= 0.12472E-03
rms(prec ) = 0.13646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
8.7200 6.2160 3.6055 2.5026 2.5026 1.8094 1.8094 1.4820 1.4820 1.2312
1.2312 0.8555 0.8555 0.4178 0.4178 0.5950 0.5950 0.8730 0.8730 1.1217
1.0474 1.0474 0.9096 0.9096 0.7746 0.7746 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.16212416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53104781
PAW double counting = 18855.93371475 -18711.35073724
entropy T*S EENTRO = 0.05204008
eigenvalues EBANDS = -2125.57564654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55515868 eV
energy without entropy = -381.60719876 energy(sigma->0) = -381.57250537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2664416E-05 (-0.4442237E-07)
number of electron 183.9999993 magnetization
augmentation part 6.0931612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14765.77484102
-Hartree energ DENC = -21128.16162526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53105195
PAW double counting = 18855.95899701 -18711.37601248
entropy T*S EENTRO = 0.05204099
eigenvalues EBANDS = -2125.57616018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55516134 eV
energy without entropy = -381.60720234 energy(sigma->0) = -381.57250834
--------------------------------------------------------------------------------------------------------
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 -57.5015 2 -57.4085 3 -57.9381 4 -57.7562 5 -57.4431
6 -58.0486 7 -93.0268 8 -93.4490 9 -93.0169 10 -93.0046
11 -92.7537 12 -93.0786 13 -93.6784 14 -93.0925 15 -93.0941
16 -92.5668 17 -79.3661 18 -79.7757 19 -80.3969 20 -80.1465
21 -79.5681 22 -79.6277 23 -80.4041 24 -80.2960 25 -71.9236
26 -72.2054 27 -72.3101 28 -71.8939 29 -72.2319 30 -72.3773
31 -41.6778 32 -41.5711 33 -43.3647 34 -41.1650 35 -41.1334
36 -41.2415 37 -41.7590 38 -41.7907 39 -41.7097 40 -44.7517
41 -44.6592 42 -39.8071 43 -39.9296 44 -39.9924 45 -39.6197
46 -39.7629 47 -39.7784 48 -42.8572 49 -42.8930 50 -42.2297
51 -43.1446 52 -41.9198 53 -41.7519 54 -43.6700 55 -41.3358
56 -41.0917 57 -40.6830 58 -41.7919 59 -41.7985 60 -41.7116
61 -44.6950 62 -44.6478 63 -40.2312 64 -39.6056 65 -40.1784
66 -40.3732 67 -39.3093 68 -39.7807 69 -42.3955 70 -42.3219
71 -43.2307 72 -43.3121
E-fermi : -5.1601 XC(G=0): -1.0301 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9658 2.00000
2 -24.9549 2.00000
3 -24.4515 2.00000
4 -24.3940 2.00000
5 -24.1632 2.00000
6 -24.0702 2.00000
7 -23.5917 2.00000
8 -23.5224 2.00000
9 -20.6322 2.00000
10 -20.5579 2.00000
11 -20.2585 2.00000
12 -20.1301 2.00000
13 -19.3995 2.00000
14 -19.3358 2.00000
15 -17.3342 2.00000
16 -17.2145 2.00000
17 -16.8193 2.00000
18 -16.6788 2.00000
19 -16.2475 2.00000
20 -16.1406 2.00000
21 -13.6170 2.00000
22 -13.6011 2.00000
23 -13.3263 2.00000
24 -13.2702 2.00000
25 -12.8013 2.00000
26 -12.7837 2.00000
27 -12.4626 2.00000
28 -12.4472 2.00000
29 -12.2905 2.00000
30 -12.2334 2.00000
31 -11.7306 2.00000
32 -11.6402 2.00000
33 -11.6208 2.00000
34 -11.2345 2.00000
35 -11.1865 2.00000
36 -10.7605 2.00000
37 -10.5368 2.00000
38 -10.3684 2.00000
39 -10.3652 2.00000
40 -10.1632 2.00000
41 -10.0287 2.00000
42 -9.9042 2.00000
43 -9.7944 2.00000
44 -9.7618 2.00000
45 -9.6422 2.00000
46 -9.5627 2.00000
47 -9.5476 2.00000
48 -9.4438 2.00000
49 -9.3963 2.00000
50 -9.3754 2.00000
51 -9.2025 2.00000
52 -9.1077 2.00000
53 -9.0849 2.00000
54 -8.9988 2.00000
55 -8.9434 2.00000
56 -8.8401 2.00000
57 -8.7454 2.00000
58 -8.6972 2.00000
59 -8.5483 2.00000
60 -8.5349 2.00000
61 -8.5010 2.00000
62 -8.3948 2.00000
63 -8.1631 2.00000
64 -8.1101 2.00000
65 -8.0576 2.00000
66 -8.0283 2.00000
67 -7.8736 2.00000
68 -7.8598 2.00000
69 -7.7768 2.00000
70 -7.7448 2.00000
71 -7.7035 2.00000
72 -7.5063 2.00000
73 -7.4560 2.00000
74 -7.3395 2.00000
75 -7.2997 2.00000
76 -7.2046 2.00000
77 -7.1328 2.00000
78 -6.9802 2.00000
79 -6.9183 2.00000
80 -6.8004 2.00000
81 -6.7638 2.00000
82 -6.7222 2.00000
83 -6.5581 2.00000
84 -6.4937 2.00000
85 -6.0605 2.00000
86 -5.9493 2.00000
87 -5.8875 2.00000
88 -5.6449 2.00323
89 -5.4152 2.07017
90 -5.3522 2.04115
91 -5.3298 2.00288
92 -5.2901 1.88257
93 -0.8453 -0.00000
94 -0.7311 -0.00000
95 -0.4542 -0.00000
96 -0.3520 -0.00000
97 -0.2726 -0.00000
98 -0.1829 -0.00000
99 -0.1161 -0.00000
100 -0.0070 -0.00000
101 0.1126 -0.00000
102 0.1686 0.00000
103 0.2307 0.00000
104 0.3027 0.00000
105 0.3487 0.00000
106 0.3787 0.00000
107 0.4835 0.00000
108 0.5022 0.00000
109 0.5162 0.00000
110 0.5499 0.00000
111 0.5901 0.00000
112 0.6472 0.00000
113 0.6787 0.00000
114 0.6884 0.00000
115 0.7307 0.00000
116 0.7658 0.00000
117 0.7852 0.00000
118 0.8169 0.00000
119 0.8280 0.00000
120 0.8633 0.00000
121 0.8805 0.00000
122 0.9089 0.00000
123 0.9573 0.00000
124 1.0032 0.00000
125 1.0280 0.00000
126 1.0535 0.00000
127 1.0752 0.00000
128 1.0793 0.00000
129 1.1436 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
10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.311 0.002 -0.003 8.436 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.642 0.005 -0.010
-0.010 -0.014 -0.003 8.432 -0.001 0.005 -18.634 0.003
0.003 0.004 0.005 -0.001 8.424 -0.010 0.003 -18.619
total augmentation occupancy for first ion, spin component: 1
7.331 -3.118 0.099 0.194 -0.030 0.015 0.031 -0.005
-3.118 1.354 -0.074 -0.155 0.028 -0.008 -0.017 0.003
0.099 -0.074 1.592 -0.003 -0.006 0.138 -0.004 0.006
0.194 -0.155 -0.003 1.595 0.010 -0.004 0.133 -0.001
-0.030 0.028 -0.006 0.010 1.618 0.006 -0.001 0.126
0.015 -0.008 0.138 -0.004 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.004 0.133 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.126 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 4679.54531 4319.99064 5766.22651 591.03298 -538.72193 1172.52039
Hartree 6657.66586 6452.97296 8017.53115 530.38489 -452.42231 1156.13773
E(xc) -722.80893 -723.35346 -723.37423 -0.02958 -0.21456 -0.19574
Local -13318.95498-12768.11731-15759.31998 -1121.34838 969.96507 -2333.10727
n-local -61.66618 -59.45639 -59.97725 0.02082 -1.04579 -0.99392
augment 10.48950 10.23275 9.61915 -0.24476 1.50728 -0.04718
Kinetic 2736.17835 2737.98322 2724.21210 6.77087 17.82512 5.69658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7883323 -16.9848415 -12.3198056 6.5868316 -3.1071033 0.0105936
in kB -1.2084569 -3.0236364 -2.1931681 1.1725858 -0.5531256 0.0018859
external PRESSURE = -2.1417538 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.310E+02 -.106E+03 -.105E+03 0.297E+02 0.102E+03 -.866E+00 0.131E+01 0.333E+01 -.990E-04 -.887E-04 0.109E-03
0.622E+02 0.185E+03 0.248E+02 -.619E+02 -.182E+03 -.244E+02 -.332E+00 -.311E+01 -.331E+00 -.905E-05 -.154E-03 0.366E-04
0.157E+03 0.113E+03 0.274E+02 -.155E+03 -.110E+03 -.272E+02 -.177E+01 -.250E+01 -.150E+00 0.209E-04 -.340E-05 0.221E-04
-.162E+03 -.282E+02 -.859E+02 0.161E+03 0.282E+02 0.831E+02 0.151E+01 0.775E+00 0.296E+01 0.164E-04 -.207E-03 0.315E-04
0.706E+02 -.648E+02 -.131E+03 -.684E+02 0.660E+02 0.130E+03 -.389E+01 -.360E+00 0.910E-01 0.316E-03 -.289E-03 0.229E-03
0.552E+02 -.145E+03 -.572E+02 -.531E+02 0.143E+03 0.558E+02 -.194E+01 0.182E+01 0.143E+01 0.119E-03 -.143E-03 0.134E-03
0.898E+02 0.582E+02 0.172E+01 -.922E+02 -.599E+02 -.286E+01 0.200E+01 0.144E+01 0.982E+00 -.214E-03 -.238E-03 -.460E-05
0.122E+03 0.230E+02 -.165E+02 -.122E+03 -.259E+02 0.186E+02 -.407E+00 0.309E+01 -.218E+01 -.303E-04 -.849E-04 0.568E-04
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-.758E+02 0.103E+03 0.802E+02 0.762E+02 -.103E+03 -.783E+02 -.859E+00 -.258E+00 -.248E+01 -.132E-03 -.163E-02 0.478E-03
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-.382E+02 -.875E+02 -.512E+02 0.373E+02 0.874E+02 0.533E+02 0.687E+00 0.113E+00 -.241E+01 0.638E-04 -.193E-03 0.638E-04
-.201E+03 0.105E+03 0.609E+02 0.203E+03 -.107E+03 -.619E+02 -.218E+01 0.291E+01 0.234E+01 -.243E-03 -.560E-03 0.200E-03
0.452E+02 0.953E+02 0.835E+02 -.476E+02 -.963E+02 -.861E+02 0.370E+01 0.877E+00 0.414E+01 0.541E-03 -.182E-03 0.307E-03
0.762E+02 0.119E+03 -.957E+02 -.764E+02 -.119E+03 0.979E+02 -.132E+01 -.108E+00 -.252E+01 0.589E-03 -.375E-04 -.140E-04
-.719E+02 -.465E+02 0.273E+03 0.106E+03 0.394E+02 -.285E+03 -.345E+02 0.729E+01 0.122E+02 -.270E-03 -.286E-03 -.185E-03
0.978E+02 -.731E+02 -.120E+03 -.107E+03 0.723E+02 0.139E+03 0.853E+01 0.778E+00 -.189E+02 -.299E-03 -.510E-03 0.503E-03
0.706E+02 -.122E+03 0.241E+03 -.362E+02 0.115E+03 -.238E+03 -.344E+02 0.688E+01 -.247E+01 -.595E-04 -.226E-03 -.233E-05
0.241E+03 -.226E+03 -.556E+02 -.225E+03 0.260E+03 0.478E+02 -.156E+02 -.337E+02 0.763E+01 0.922E-04 -.236E-03 0.118E-03
0.291E+02 0.158E+01 0.259E+03 -.556E+02 -.263E+02 -.267E+03 0.268E+02 0.246E+02 0.886E+01 0.605E-03 -.362E-03 0.604E-04
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-.886E+02 -.105E+03 0.256E+03 0.807E+02 0.714E+02 -.261E+03 0.803E+01 0.340E+02 0.493E+01 0.200E-03 -.267E-03 0.167E-04
-.301E+03 -.193E+03 -.151E+02 0.327E+03 0.185E+03 -.109E+02 -.260E+02 0.901E+01 0.263E+02 -.163E-03 -.359E-03 0.242E-04
-.630E+01 0.755E+02 -.272E+02 0.560E+01 -.769E+02 0.287E+02 0.861E+00 0.148E+01 -.189E+01 -.667E-03 -.108E-02 0.119E-02
0.921E+02 0.416E+02 -.207E+03 -.905E+02 -.575E+02 0.210E+03 -.162E+01 0.158E+02 -.356E+01 0.441E-04 -.413E-03 0.791E-04
-.354E+02 -.143E+03 0.132E+03 0.255E+02 0.144E+03 -.154E+03 0.138E+02 -.142E+01 0.214E+02 0.839E-03 -.626E-03 0.179E-02
-.409E+02 0.127E+03 0.123E+02 0.395E+02 -.128E+03 -.133E+02 0.109E+01 -.187E-02 -.116E+01 0.345E-03 -.431E-03 0.326E-03
-.779E+02 0.827E+02 -.218E+03 0.680E+02 -.871E+02 0.224E+03 0.137E+02 0.551E+01 -.370E+01 -.174E-03 -.227E-03 -.324E-03
-.736E+02 0.178E+03 0.980E+02 0.597E+02 -.178E+03 -.103E+03 0.128E+02 0.104E+01 0.517E+01 -.106E-03 0.389E-03 0.306E-03
0.449E+02 0.276E+02 -.727E+02 -.465E+02 -.303E+02 0.770E+02 0.155E+01 0.268E+01 -.427E+01 -.232E-04 -.129E-04 0.461E-04
0.999E+01 -.746E+02 -.422E+02 -.878E+01 0.794E+02 0.439E+02 -.126E+01 -.483E+01 -.175E+01 -.369E-04 -.238E-04 0.413E-04
0.444E+02 -.519E+02 0.765E+02 -.500E+02 0.556E+02 -.801E+02 0.579E+01 -.387E+01 0.371E+01 -.445E-05 -.417E-04 -.285E-04
0.280E+02 0.638E+02 -.495E+02 -.287E+02 -.661E+02 0.542E+02 0.743E+00 0.233E+01 -.477E+01 0.127E-04 -.233E-04 0.152E-05
-.344E+02 0.612E+02 0.334E+02 0.389E+02 -.630E+02 -.354E+02 -.461E+01 0.193E+01 0.195E+01 -.241E-04 -.486E-04 0.209E-04
0.507E+02 0.588E+02 0.411E+02 -.545E+02 -.605E+02 -.444E+02 0.383E+01 0.168E+01 0.327E+01 0.235E-04 -.277E-04 0.107E-04
0.728E+02 0.139E+02 0.472E+02 -.768E+02 -.133E+02 -.509E+02 0.392E+01 -.613E+00 0.367E+01 -.260E-04 -.254E-05 -.318E-04
0.578E+02 0.402E+02 -.477E+02 -.601E+02 -.419E+02 0.523E+02 0.228E+01 0.170E+01 -.453E+01 -.209E-04 -.972E-05 0.540E-04
0.443E+01 0.683E+02 0.276E+02 -.122E+01 -.723E+02 -.293E+02 -.319E+01 0.402E+01 0.172E+01 0.209E-04 -.338E-04 -.199E-04
0.667E+02 -.586E+02 0.940E+02 -.715E+02 0.625E+02 -.999E+02 0.473E+01 -.384E+01 0.578E+01 -.220E-04 -.125E-04 -.503E-04
0.114E+03 0.325E+01 -.453E+02 -.122E+03 -.546E+01 0.488E+02 0.743E+01 0.215E+01 -.339E+01 -.443E-04 -.308E-04 0.547E-04
-.261E+01 -.356E+02 0.515E+02 0.343E+01 0.365E+02 -.548E+02 -.123E+01 -.919E+00 0.302E+01 -.277E-03 -.319E-04 -.964E-04
0.889E+01 -.628E+02 -.319E+02 -.877E+01 0.650E+02 0.338E+02 -.758E-01 -.231E+01 -.193E+01 -.110E-03 -.237E-05 0.183E-03
-.171E+02 0.276E+02 -.105E+02 0.195E+02 -.289E+02 0.125E+02 -.205E+01 0.140E+01 -.190E+01 0.117E-03 -.255E-03 0.139E-03
-.683E+01 0.326E+02 0.505E+02 0.681E+01 -.334E+02 -.520E+02 -.237E+00 0.129E+01 0.236E+01 0.417E-04 -.278E-03 -.606E-04
0.278E+02 0.612E+02 -.458E+01 -.301E+02 -.637E+02 0.335E+01 0.203E+01 0.220E+01 0.115E+01 0.426E-04 0.216E-04 0.719E-04
-.172E+02 0.415E+02 -.328E+02 0.196E+02 -.428E+02 0.339E+02 -.247E+01 0.133E+01 -.127E+01 -.388E-04 -.299E-05 0.291E-04
0.859E+02 -.199E+02 -.271E+02 -.926E+02 0.221E+02 0.259E+02 0.667E+01 -.231E+01 0.112E+01 0.203E-03 -.112E-03 0.698E-04
-.182E+02 -.447E+02 -.784E+02 0.216E+02 0.490E+02 0.831E+02 -.326E+01 -.436E+01 -.469E+01 -.892E-04 -.167E-03 -.120E-03
-.579E+02 -.270E+02 0.284E+02 0.609E+02 0.281E+02 -.288E+02 -.535E+01 -.604E+00 0.603E+00 0.701E-03 0.543E-04 -.237E-04
0.176E+02 -.750E+02 -.431E+02 -.196E+02 0.793E+02 0.484E+02 0.271E+01 -.406E+01 -.509E+01 -.189E-03 0.320E-03 0.574E-03
-.213E+02 -.128E+02 -.842E+02 0.205E+02 0.130E+02 0.893E+02 0.119E+01 -.795E-01 -.512E+01 0.531E-05 -.417E-04 0.162E-04
-.971E+02 0.105E+02 -.860E+01 0.102E+03 -.116E+02 0.805E+01 -.516E+01 0.108E+01 0.500E+00 -.244E-04 -.473E-04 -.823E-06
-.371E+02 -.552E+02 0.873E+02 0.405E+02 0.613E+02 -.917E+02 -.349E+01 -.598E+01 0.438E+01 0.575E-04 -.688E-04 -.837E-05
0.412E+01 -.201E+02 -.847E+02 -.362E+01 0.207E+02 0.898E+02 -.367E+00 -.720E+00 -.532E+01 0.413E-04 -.634E-04 0.282E-04
0.336E+02 0.340E+02 -.156E+02 -.357E+02 -.383E+02 0.151E+02 0.147E+01 0.483E+01 0.108E+01 0.125E-03 -.850E-04 0.902E-04
0.502E+02 -.492E+02 -.467E+01 -.519E+02 0.506E+02 0.397E+01 0.280E+01 -.283E+01 0.167E+01 0.106E-03 -.299E-04 0.988E-04
0.124E+02 -.816E+02 0.142E+02 -.126E+02 0.864E+02 -.164E+02 0.254E+00 -.492E+01 0.208E+01 0.136E-04 -.439E-05 0.211E-04
0.472E+01 -.364E+02 -.725E+02 -.449E+01 0.370E+02 0.777E+02 -.198E+00 -.632E+00 -.528E+01 0.218E-04 -.179E-04 0.847E-04
0.627E+02 -.147E+02 0.478E+00 -.673E+02 0.123E+02 -.155E+01 0.481E+01 0.221E+01 0.103E+01 0.104E-04 -.240E-04 0.308E-04
-.285E+02 -.875E+02 0.890E+02 0.298E+02 0.935E+02 -.940E+02 -.140E+01 -.618E+01 0.517E+01 0.307E-04 -.170E-04 -.537E-04
-.352E+02 -.851E+02 -.761E+02 0.354E+02 0.902E+02 0.819E+02 -.177E+00 -.532E+01 -.606E+01 -.630E-05 -.674E-05 0.685E-04
-.455E+02 0.149E+02 0.532E+02 0.463E+02 -.151E+02 -.571E+02 -.694E+00 0.151E+00 0.320E+01 -.290E-04 -.895E-04 0.777E-04
-.715E+02 0.279E+02 -.188E+02 0.738E+02 -.289E+02 0.203E+02 -.231E+01 0.810E+00 -.173E+01 -.127E-03 -.554E-04 -.533E-05
0.353E+02 0.450E+02 -.273E+00 -.382E+02 -.465E+02 0.144E+01 0.266E+01 0.141E+01 -.113E+01 0.155E-03 0.102E-04 0.212E-04
0.492E+01 0.470E+00 0.528E+02 -.557E+01 0.195E+01 -.560E+02 0.518E+00 -.199E+01 0.267E+01 0.118E-03 -.114E-03 0.110E-03
0.345E+02 -.243E+01 -.289E+02 -.364E+02 0.397E+01 0.291E+02 0.215E+01 -.188E+01 -.340E+00 0.186E-03 -.118E-03 0.347E-04
0.174E+02 0.586E+02 -.248E+02 -.186E+02 -.617E+02 0.252E+02 0.117E+01 0.287E+01 -.436E+00 0.125E-03 0.107E-03 -.508E-04
-.287E+02 -.509E+02 -.574E+02 0.292E+02 0.543E+02 0.583E+02 -.116E+01 -.549E+01 -.165E+01 -.431E-04 -.243E-03 -.107E-03
-.735E+02 0.519E+02 -.461E+02 0.761E+02 -.538E+02 0.469E+02 -.460E+01 0.298E+01 -.144E+01 -.189E-03 0.102E-03 -.130E-03
-.705E+02 0.106E+02 0.665E+02 0.762E+02 -.881E+01 -.719E+02 -.528E+01 -.171E+01 0.508E+01 -.152E-03 0.255E-04 0.193E-03
-.342E+02 0.857E+02 -.322E+02 0.363E+02 -.922E+02 0.372E+02 -.190E+01 0.592E+01 -.446E+01 -.709E-04 0.255E-03 -.633E-04
-----------------------------------------------------------------------------------------------
0.298E+02 -.546E+02 -.348E+02 0.782E-13 0.384E-12 -.291E-12 -.298E+02 0.546E+02 0.348E+02 0.131E-02 -.113E-01 0.826E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53948 10.52585 4.95140 0.142574 -0.042427 0.044517
8.11458 7.91332 4.25570 0.033846 -0.075758 0.050576
4.20365 9.09809 3.47797 0.036406 0.014147 0.008050
19.57770 12.84395 7.22599 0.435668 0.726123 0.152889
16.91565 11.63061 7.80300 -1.684136 0.888024 -1.339908
17.77359 15.51711 7.19706 0.106757 -0.129295 0.077051
8.15438 9.78131 4.33453 -0.416455 -0.191062 -0.157432
5.14811 10.69063 3.75101 -0.207105 0.193787 -0.034191
10.83101 10.77455 5.45124 -0.216607 -0.333073 0.359796
13.31098 9.41659 5.17452 -0.472903 0.144961 -0.579597
11.30127 8.39249 7.33442 -0.046581 0.254419 0.624828
18.38485 11.58117 6.67404 -0.870739 -0.716584 -0.416182
19.27030 14.55833 6.53274 -0.141061 0.090355 -0.289341
19.02776 8.43579 6.43083 0.155948 0.492164 1.336858
17.00621 6.43623 5.36407 1.265135 -0.120820 1.484764
16.90030 7.32588 8.32083 -1.442190 0.469761 -0.321298
8.52375 10.36588 2.83416 -0.135249 0.201612 -0.110956
9.28852 10.26431 5.41867 -0.531882 -0.032419 0.157078
5.88040 11.25253 2.35046 0.023817 -0.103292 0.125607
4.06977 11.89181 4.19352 0.269153 -0.019034 -0.169855
17.82559 11.75172 5.09626 0.304417 -0.104911 0.558328
18.88711 10.03046 6.87966 0.409686 -0.463034 -0.364558
19.13134 14.30409 4.87498 0.105256 0.132554 0.096469
20.63471 15.48863 6.73619 0.032695 0.392571 0.307684
11.79372 9.42743 6.02863 0.153314 0.091311 -0.429488
10.45522 9.17426 8.64371 0.003546 -0.048112 -0.306588
13.41340 11.15417 4.80875 3.870043 -0.992814 -0.451712
17.63474 7.46290 6.77392 -0.241528 -0.786860 -2.162501
17.91071 7.70654 9.58734 3.773092 1.154766 2.819797
18.07853 5.16657 4.81379 -1.132256 1.081615 0.010613
6.20884 9.96000 5.83756 -0.038960 -0.007384 0.027785
6.80180 11.53854 5.30553 -0.049064 0.011221 -0.003336
7.78556 10.84631 2.39260 0.165352 -0.143312 0.127558
7.95345 7.44316 5.23976 0.006103 0.063048 -0.046316
9.06507 7.52354 3.85385 -0.054083 0.049230 0.019059
7.31123 7.57658 3.57943 0.041617 0.011715 0.027865
3.40809 9.23265 2.73243 -0.055952 -0.018230 -0.053918
3.73550 8.76219 4.41612 -0.021622 -0.020185 0.014336
4.86015 8.28699 3.13069 0.016062 0.007280 -0.014556
5.31490 11.68715 1.69687 -0.083363 0.071015 -0.101601
3.22873 11.61797 4.57784 -0.217208 -0.066872 0.090955
11.31692 11.16912 4.12236 -0.413035 0.065820 -0.260495
10.89957 11.93239 6.40824 0.045409 -0.068995 -0.071037
14.30395 8.76376 6.06251 0.308833 0.054122 0.119616
13.43617 8.66381 3.80278 -0.254894 0.504799 0.867151
10.36814 7.38650 6.81358 -0.277851 -0.339930 -0.075543
12.51582 7.75417 7.93284 -0.026383 0.056126 -0.144198
9.50939 9.51463 8.47620 -0.022065 -0.071889 -0.032631
10.92004 9.80216 9.29541 0.162502 -0.051377 -0.033498
14.50835 11.28024 4.71999 -2.354731 0.581708 0.210550
13.03288 11.72571 5.56690 0.662704 0.255293 0.188093
19.32835 12.86764 8.30270 0.342459 0.113599 0.043361
20.65585 12.62197 7.11287 -0.226178 0.007644 -0.053426
18.25644 12.46784 4.59264 -0.002962 0.150945 0.024772
17.00819 11.77807 8.89036 0.130489 -0.072466 -0.240312
16.58497 10.58749 7.56711 -0.604012 0.585157 0.501798
16.14536 12.40841 7.35540 1.093240 -1.466093 0.967459
17.73756 16.53000 6.76286 0.107373 -0.042549 -0.052150
17.83164 15.64376 8.29162 0.031163 -0.033704 -0.021784
16.79621 15.05424 6.98391 0.160249 -0.132153 -0.043569
19.29865 15.05736 4.28002 -0.038697 -0.121991 0.171325
20.62741 16.12462 7.47808 0.032126 -0.203726 -0.302510
19.32206 8.33988 5.00580 0.099632 -0.108654 -0.628665
20.19452 8.00387 7.27871 -0.090529 -0.113037 -0.271251
15.78618 5.79662 5.89240 -0.222889 -0.048978 0.037974
16.79069 7.29215 4.21600 -0.137861 0.431629 -0.557059
15.76328 8.33028 8.48200 0.250821 -0.341967 -0.148917
16.37078 5.95422 8.49920 -0.014365 -0.237988 -0.066676
18.12922 8.72671 9.87671 -0.650642 -2.093055 -0.719760
18.80152 7.13103 9.84693 -2.085723 1.165660 -0.700020
18.79265 5.39681 4.14768 0.470702 0.071817 -0.371172
18.33690 4.40235 5.40121 0.233571 -0.621967 0.493441
-----------------------------------------------------------------------------------
total drift: -0.011210 -0.009450 0.006047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.5551613436 eV
energy without entropy= -381.6072023379 energy(sigma->0) = -381.57250834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.499 0.013 2.185
2 0.671 1.501 0.017 2.190
3 0.672 1.506 0.017 2.195
4 0.674 1.503 0.013 2.190
5 0.668 1.474 0.016 2.157
6 0.670 1.494 0.017 2.181
7 0.668 0.967 0.339 1.975
8 0.673 0.961 0.317 1.951
9 0.684 0.982 0.281 1.947
10 0.682 0.958 0.220 1.860
11 0.679 0.984 0.236 1.899
12 0.669 0.973 0.341 1.983
13 0.670 0.945 0.310 1.925
14 0.674 0.962 0.270 1.906
15 0.681 0.958 0.209 1.848
16 0.683 1.012 0.269 1.964
17 1.243 2.948 0.010 4.202
18 1.238 2.984 0.006 4.228
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.011 4.200
21 1.245 2.938 0.010 4.193
22 1.234 2.974 0.004 4.213
23 1.242 2.946 0.010 4.197
24 1.246 2.939 0.010 4.196
25 0.973 2.204 0.006 3.184
26 0.964 2.224 0.014 3.203
27 0.987 2.148 0.015 3.150
28 0.975 2.179 0.006 3.160
29 0.962 2.194 0.011 3.167
30 0.962 2.246 0.014 3.222
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.157 0.006 0.000 0.163
42 0.153 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.143 0.001 0.000 0.143
46 0.155 0.001 0.000 0.156
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.142 0.003 0.000 0.145
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.157 0.002 0.000 0.159
54 0.150 0.006 0.000 0.157
55 0.161 0.002 0.000 0.163
56 0.158 0.002 0.000 0.160
57 0.147 0.002 0.000 0.149
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.153 0.006 0.000 0.159
63 0.156 0.001 0.000 0.157
64 0.151 0.001 0.000 0.152
65 0.153 0.001 0.000 0.153
66 0.156 0.001 0.000 0.156
67 0.149 0.001 0.000 0.150
68 0.153 0.001 0.000 0.154
69 0.145 0.003 0.000 0.148
70 0.144 0.003 0.000 0.147
71 0.165 0.004 0.000 0.169
72 0.166 0.004 0.000 0.171
--------------------------------------------------
tot 33.08 55.61 3.03 91.72
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 706.817
User time (sec): 617.748
System time (sec): 89.070
Elapsed time (sec): 708.567
Maximum memory used (kb): 1302808.
Average memory used (kb): N/A
Minor page faults: 381456
Major page faults: 0
Voluntary context switches: 13739