iterations/neb0_image09_iter57_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 09:59:03
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 0.226 0.525 0.347- 31 1.10 32 1.10 8 1.82 7 1.87
2 0.281 0.394 0.300- 34 1.10 35 1.10 36 1.10 7 1.88
3 0.150 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.661 0.646 0.466- 52 1.09 53 1.12 12 1.91 13 1.94
5 0.578 0.578 0.545- 56 1.12 55 1.16 57 1.19 12 1.95
6 0.585 0.774 0.463- 59 1.11 60 1.11 58 1.12 13 1.97
7 0.279 0.487 0.305- 17 1.65 18 1.67 1 1.87 2 1.88
8 0.181 0.533 0.266- 20 1.67 19 1.68 1 1.82 3 1.87
9 0.364 0.530 0.379- 43 1.56 42 1.59 18 1.61 25 1.73
10 0.440 0.464 0.331- 44 1.55 25 1.83 27 1.98
11 0.384 0.414 0.504- 46 1.45 47 1.47 26 1.71 25 1.73
12 0.617 0.579 0.441- 22 1.59 21 1.76 4 1.91 5 1.95
13 0.639 0.730 0.419- 23 1.69 24 1.71 4 1.94 6 1.97
14 0.627 0.422 0.413- 63 1.47 64 1.47 22 1.70 28 1.74
15 0.558 0.325 0.344- 66 1.47 65 1.51 30 1.75 28 1.81
16 0.555 0.367 0.541- 68 1.50 67 1.52 29 1.70 28 1.77
17 0.294 0.517 0.206- 33 0.98 7 1.65
18 0.311 0.515 0.388- 9 1.61 7 1.67
19 0.206 0.561 0.174- 40 0.96 8 1.68
20 0.145 0.594 0.296- 41 0.96 8 1.67
21 0.581 0.596 0.350- 54 0.90 12 1.76
22 0.633 0.504 0.443- 12 1.59 14 1.70
23 0.628 0.721 0.309- 61 0.97 13 1.69
24 0.679 0.791 0.426- 62 0.97 13 1.71
25 0.392 0.457 0.405- 11 1.73 9 1.73 10 1.83
26 0.359 0.455 0.590- 49 1.01 48 1.02 11 1.71
27 0.429 0.549 0.267- 50 1.05 10 1.98
28 0.579 0.377 0.434- 14 1.74 16 1.77 15 1.81
29 0.592 0.385 0.625- 70 1.01 69 1.05 16 1.70
30 0.592 0.261 0.304- 72 1.02 71 1.02 15 1.75
31 0.217 0.496 0.406- 1 1.10
32 0.237 0.574 0.370- 1 1.10
33 0.270 0.541 0.176- 17 0.98
34 0.275 0.371 0.366- 2 1.10
35 0.312 0.375 0.273- 2 1.10
36 0.254 0.376 0.255- 2 1.10
37 0.124 0.459 0.199- 3 1.10
38 0.135 0.436 0.311- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.187 0.583 0.130- 19 0.96
41 0.118 0.579 0.322- 20 0.96
42 0.373 0.552 0.278- 9 1.59
43 0.375 0.590 0.441- 9 1.56
44 0.482 0.460 0.390- 10 1.55
45 0.446 0.400 0.253-
46 0.353 0.361 0.481- 11 1.45
47 0.425 0.387 0.542- 11 1.47
48 0.328 0.474 0.586- 26 1.02
49 0.374 0.486 0.635- 26 1.01
50 0.453 0.576 0.303- 27 1.05
51 0.379 0.611 0.303-
52 0.652 0.652 0.536- 4 1.09
53 0.698 0.653 0.472- 4 1.12
54 0.591 0.622 0.305- 21 0.90
55 0.588 0.613 0.603- 5 1.16
56 0.580 0.527 0.576- 5 1.12
57 0.542 0.588 0.511- 5 1.19
58 0.582 0.826 0.434- 6 1.12
59 0.585 0.783 0.536- 6 1.11
60 0.552 0.752 0.448- 6 1.11
61 0.632 0.756 0.265- 23 0.97
62 0.680 0.815 0.482- 24 0.97
63 0.634 0.416 0.316- 14 1.47
64 0.664 0.396 0.467- 14 1.47
65 0.516 0.291 0.376- 15 1.51
66 0.549 0.366 0.265- 15 1.47
67 0.519 0.419 0.561- 16 1.52
68 0.536 0.299 0.550- 16 1.50
69 0.595 0.435 0.643- 29 1.05
70 0.620 0.359 0.643- 29 1.01
71 0.617 0.272 0.260- 30 1.02
72 0.601 0.221 0.344- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.225994490 0.524722140 0.346515410
0.280509020 0.393655870 0.299883990
0.150396340 0.453076970 0.248540870
0.660725310 0.646164090 0.465892970
0.577904980 0.578209370 0.544904650
0.585043430 0.774409530 0.463327330
0.279150270 0.487461460 0.305162180
0.180894780 0.533349020 0.266345220
0.363765200 0.529690050 0.378646750
0.440093850 0.463813970 0.330702720
0.383779850 0.414029110 0.503853050
0.616669760 0.579499850 0.440785000
0.639272430 0.730322930 0.418830460
0.627365020 0.422462410 0.413017340
0.557927750 0.325062210 0.344177490
0.555220170 0.367476270 0.541376550
0.293750030 0.516915380 0.206304470
0.311136680 0.515440010 0.387890600
0.206109500 0.561136370 0.173711340
0.145411510 0.593760750 0.295555330
0.580867240 0.595956290 0.350162380
0.632919440 0.504034600 0.442693940
0.628349030 0.720855590 0.309171020
0.679129220 0.791115370 0.425636450
0.392268350 0.457162750 0.405401850
0.358963760 0.455312230 0.590416710
0.429158330 0.549008100 0.267361260
0.578916720 0.376920210 0.433836120
0.591707420 0.384622460 0.625228230
0.591949080 0.260655420 0.304475810
0.216775320 0.495799930 0.406146040
0.237057460 0.574258920 0.370262470
0.269669620 0.540921820 0.175705000
0.275294070 0.370754240 0.365912770
0.312497790 0.375063250 0.273286690
0.253905810 0.376312940 0.254553140
0.123980150 0.459421190 0.198879060
0.134977710 0.436272090 0.311303880
0.172621790 0.412816320 0.225707120
0.187409590 0.582608550 0.129965690
0.117808410 0.579492940 0.322084280
0.372857690 0.552100380 0.278461250
0.374881100 0.589971480 0.441012670
0.482296840 0.460389030 0.389595400
0.445791330 0.399782790 0.253414490
0.353203560 0.360502790 0.481252200
0.424934140 0.386942100 0.542441620
0.327649810 0.474414880 0.585637770
0.373676430 0.486342050 0.634805100
0.453077150 0.576192250 0.302964160
0.378786620 0.611025660 0.303314190
0.652396580 0.652266460 0.536472360
0.697632880 0.653344850 0.471782350
0.591201630 0.621555210 0.304969670
0.588031670 0.613325770 0.602983700
0.580126030 0.527122470 0.575536460
0.542447550 0.588028260 0.511048700
0.582177170 0.825749380 0.433990500
0.584567640 0.783029390 0.536447980
0.551948150 0.751959620 0.447756520
0.631927130 0.755637430 0.264987920
0.679560210 0.814578720 0.482069650
0.634012080 0.415760160 0.316354580
0.664321270 0.396117420 0.467147580
0.516057380 0.290634110 0.376377280
0.549203980 0.366444120 0.265004240
0.519011700 0.418652640 0.560920390
0.536131670 0.298613780 0.550167670
0.594917260 0.434842200 0.643400990
0.619524330 0.358986770 0.642637360
0.616649180 0.271661220 0.259688050
0.601331040 0.221306800 0.343551580
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)
0.22599449 0.52472214 0.34651541
0.28050902 0.39365587 0.29988399
0.15039634 0.45307697 0.24854087
0.66072531 0.64616409 0.46589297
0.57790498 0.57820937 0.54490465
0.58504343 0.77440953 0.46332733
0.27915027 0.48746146 0.30516218
0.18089478 0.53334902 0.26634522
0.36376520 0.52969005 0.37864675
0.44009385 0.46381397 0.33070272
0.38377985 0.41402911 0.50385305
0.61666976 0.57949985 0.44078500
0.63927243 0.73032293 0.41883046
0.62736502 0.42246241 0.41301734
0.55792775 0.32506221 0.34417749
0.55522017 0.36747627 0.54137655
0.29375003 0.51691538 0.20630447
0.31113668 0.51544001 0.38789060
0.20610950 0.56113637 0.17371134
0.14541151 0.59376075 0.29555533
0.58086724 0.59595629 0.35016238
0.63291944 0.50403460 0.44269394
0.62834903 0.72085559 0.30917102
0.67912922 0.79111537 0.42563645
0.39226835 0.45716275 0.40540185
0.35896376 0.45531223 0.59041671
0.42915833 0.54900810 0.26736126
0.57891672 0.37692021 0.43383612
0.59170742 0.38462246 0.62522823
0.59194908 0.26065542 0.30447581
0.21677532 0.49579993 0.40614604
0.23705746 0.57425892 0.37026247
0.26966962 0.54092182 0.17570500
0.27529407 0.37075424 0.36591277
0.31249779 0.37506325 0.27328669
0.25390581 0.37631294 0.25455314
0.12398015 0.45942119 0.19887906
0.13497771 0.43627209 0.31130388
0.17262179 0.41281632 0.22570712
0.18740959 0.58260855 0.12996569
0.11780841 0.57949294 0.32208428
0.37285769 0.55210038 0.27846125
0.37488110 0.58997148 0.44101267
0.48229684 0.46038903 0.38959540
0.44579133 0.39978279 0.25341449
0.35320356 0.36050279 0.48125220
0.42493414 0.38694210 0.54244162
0.32764981 0.47441488 0.58563777
0.37367643 0.48634205 0.63480510
0.45307715 0.57619225 0.30296416
0.37878662 0.61102566 0.30331419
0.65239658 0.65226646 0.53647236
0.69763288 0.65334485 0.47178235
0.59120163 0.62155521 0.30496967
0.58803167 0.61332577 0.60298370
0.58012603 0.52712247 0.57553646
0.54244755 0.58802826 0.51104870
0.58217717 0.82574938 0.43399050
0.58456764 0.78302939 0.53644798
0.55194815 0.75195962 0.44775652
0.63192713 0.75563743 0.26498792
0.67956021 0.81457872 0.48206965
0.63401208 0.41576016 0.31635458
0.66432127 0.39611742 0.46714758
0.51605738 0.29063411 0.37637728
0.54920398 0.36644412 0.26500424
0.51901170 0.41865264 0.56092039
0.53613167 0.29861378 0.55016767
0.59491726 0.43484220 0.64340099
0.61952433 0.35898677 0.64263736
0.61664918 0.27166122 0.25968805
0.60133104 0.22130680 0.34355158
position of ions in cartesian coordinates (Angst):
6.77983470 10.49444280 5.19773115
8.41527060 7.87311740 4.49825985
4.51189020 9.06153940 3.72811305
19.82175930 12.92328180 6.98839455
17.33714940 11.56418740 8.17356975
17.55130290 15.48819060 6.94990995
8.37450810 9.74922920 4.57743270
5.42684340 10.66698040 3.99517830
10.91295600 10.59380100 5.67970125
13.20281550 9.27627940 4.96054080
11.51339550 8.28058220 7.55779575
18.50009280 11.58999700 6.61177500
19.17817290 14.60645860 6.28245690
18.82095060 8.44924820 6.19526010
16.73783250 6.50124420 5.16266235
16.65660510 7.34952540 8.12064825
8.81250090 10.33830760 3.09456705
9.33410040 10.30880020 5.81835900
6.18328500 11.22272740 2.60567010
4.36234530 11.87521500 4.43332995
17.42601720 11.91912580 5.25243570
18.98758320 10.08069200 6.64040910
18.85047090 14.41711180 4.63756530
20.37387660 15.82230740 6.38454675
11.76805050 9.14325500 6.08102775
10.76891280 9.10624460 8.85625065
12.87474990 10.98016200 4.01041890
17.36750160 7.53840420 6.50754180
17.75122260 7.69244920 9.37842345
17.75847240 5.21310840 4.56713715
6.50325960 9.91599860 6.09219060
7.11172380 11.48517840 5.55393705
8.09008860 10.81843640 2.63557500
8.25882210 7.41508480 5.48869155
9.37493370 7.50126500 4.09930035
7.61717430 7.52625880 3.81829710
3.71940450 9.18842380 2.98318590
4.04933130 8.72544180 4.66955820
5.17865370 8.25632640 3.38560680
5.62228770 11.65217100 1.94948535
3.53425230 11.58985880 4.83126420
11.18573070 11.04200760 4.17691875
11.24643300 11.79942960 6.61519005
14.46890520 9.20778060 5.84393100
13.37373990 7.99565580 3.80121735
10.59610680 7.21005580 7.21878300
12.74802420 7.73884200 8.13662430
9.82949430 9.48829760 8.78456655
11.21029290 9.72684100 9.52207650
13.59231450 11.52384500 4.54446240
11.36359860 12.22051320 4.54971285
19.57189740 13.04532920 8.04708540
20.92898640 13.06689700 7.07673525
17.73604890 12.43110420 4.57454505
17.64095010 12.26651540 9.04475550
17.40378090 10.54244940 8.63304690
16.27342650 11.76056520 7.66573050
17.46531510 16.51498760 6.50985750
17.53702920 15.66058780 8.04671970
16.55844450 15.03919240 6.71634780
18.95781390 15.11274860 3.97481880
20.38680630 16.29157440 7.23104475
19.02036240 8.31520320 4.74531870
19.92963810 7.92234840 7.00721370
15.48172140 5.81268220 5.64565920
16.47611940 7.32888240 3.97506360
15.57035100 8.37305280 8.41380585
16.08395010 5.97227560 8.25251505
17.84751780 8.69684400 9.65101485
18.58572990 7.17973540 9.63956040
18.49947540 5.43322440 3.89532075
18.03993120 4.42613600 5.15327370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1428 (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) : 0.1432096E+04 (-0.4405059E+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 = 14958.32297643
-Hartree energ DENC = -20506.07490486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.35242899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06688364
eigenvalues EBANDS = -1088.28711900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1432.09645011 eV
energy without entropy = 1432.16333375 energy(sigma->0) = 1432.11874466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1201899E+04 (-0.1128742E+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 = 14958.32297643
-Hartree energ DENC = -20506.07490486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.35242899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04452528
eigenvalues EBANDS = -2290.29747534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.19750269 eV
energy without entropy = 230.15297741 energy(sigma->0) = 230.18266093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5843756E+03 (-0.5789602E+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 = 14958.32297643
-Hartree energ DENC = -20506.07490486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.35242899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2874.64011151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.17806295 eV
energy without entropy = -354.18965876 energy(sigma->0) = -354.18192822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6859366E+02 (-0.6821147E+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 = 14958.32297643
-Hartree energ DENC = -20506.07490486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.35242899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2943.23377562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.77172706 eV
energy without entropy = -422.78332287 energy(sigma->0) = -422.77559233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1595629E+01 (-0.1591588E+01)
number of electron 183.9999911 magnetization
augmentation part 8.2295725 magnetization
Broyden mixing:
rms(total) = 0.41901E+01 rms(broyden)= 0.41876E+01
rms(prec ) = 0.43533E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -20506.07490486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.35242899
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2944.82940440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.36735584 eV
energy without entropy = -424.37895165 energy(sigma->0) = -424.37122111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4491048E+02 (-0.1555688E+02)
number of electron 183.9999928 magnetization
augmentation part 6.1324472 magnetization
Broyden mixing:
rms(total) = 0.21642E+01 rms(broyden)= 0.21628E+01
rms(prec ) = 0.22103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -20928.65697896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.32116787
PAW double counting = 9876.19908959 -9730.48525560
entropy T*S EENTRO = 0.02643075
eigenvalues EBANDS = -2497.42600664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45687096 eV
energy without entropy = -379.48330172 energy(sigma->0) = -379.46568121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1803778E+01 (-0.4123487E+01)
number of electron 183.9999931 magnetization
augmentation part 6.0800376 magnetization
Broyden mixing:
rms(total) = 0.11962E+01 rms(broyden)= 0.11953E+01
rms(prec ) = 0.12364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
0.8313 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21027.29532130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.19537098
PAW double counting = 13828.09979610 -13682.72996990
entropy T*S EENTRO = 0.02184588
eigenvalues EBANDS = -2402.50949724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65309345 eV
energy without entropy = -377.67493934 energy(sigma->0) = -377.66037542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2611350E+01 (-0.4249371E+00)
number of electron 183.9999931 magnetization
augmentation part 6.0205566 magnetization
Broyden mixing:
rms(total) = 0.61238E+00 rms(broyden)= 0.61230E+00
rms(prec ) = 0.63208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
1.9507 1.1871 0.7412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21105.29572619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37619665
PAW double counting = 15929.39693311 -15784.31977982
entropy T*S EENTRO = 0.02675956
eigenvalues EBANDS = -2325.79080920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.04174387 eV
energy without entropy = -375.06850343 energy(sigma->0) = -375.05066372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2243350E+00 (-0.6539226E+00)
number of electron 183.9999930 magnetization
augmentation part 5.9214085 magnetization
Broyden mixing:
rms(total) = 0.90630E+00 rms(broyden)= 0.90461E+00
rms(prec ) = 0.96490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
1.8919 1.2330 0.5276 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21184.73741568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33174771
PAW double counting = 17743.28480974 -17598.36591727
entropy T*S EENTRO = 0.02495919
eigenvalues EBANDS = -2249.92027457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.81740886 eV
energy without entropy = -374.84236806 energy(sigma->0) = -374.82572860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4677356E+00 (-0.1097374E+01)
number of electron 183.9999931 magnetization
augmentation part 6.0753861 magnetization
Broyden mixing:
rms(total) = 0.21528E+00 rms(broyden)= 0.20987E+00
rms(prec ) = 0.23109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.2226 1.0911 1.0911 0.5892 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21185.85452963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31109347
PAW double counting = 17677.75296409 -17532.81554315
entropy T*S EENTRO = 0.01198558
eigenvalues EBANDS = -2248.32032569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.34967331 eV
energy without entropy = -374.36165889 energy(sigma->0) = -374.35366850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9456840E-01 (-0.2986150E-01)
number of electron 183.9999931 magnetization
augmentation part 6.0448935 magnetization
Broyden mixing:
rms(total) = 0.14545E+00 rms(broyden)= 0.14521E+00
rms(prec ) = 0.16211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
2.1819 1.4767 0.9721 0.9721 0.4797 0.4797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21220.53140013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.59771035
PAW double counting = 18009.91802136 -17865.03669816
entropy T*S EENTRO = 0.01483096
eigenvalues EBANDS = -2214.78225132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.25510492 eV
energy without entropy = -374.26993588 energy(sigma->0) = -374.26004857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4834885E-01 (-0.3244360E-02)
number of electron 183.9999931 magnetization
augmentation part 6.0358834 magnetization
Broyden mixing:
rms(total) = 0.12444E+00 rms(broyden)= 0.12443E+00
rms(prec ) = 0.13899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.2413 2.2413 1.0419 1.0419 0.8398 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21236.84531572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.92725239
PAW double counting = 17980.07308988 -17835.14849997
entropy T*S EENTRO = 0.02220415
eigenvalues EBANDS = -2198.80016881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.20675607 eV
energy without entropy = -374.22896021 energy(sigma->0) = -374.21415745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5140505E-01 (-0.6741205E-02)
number of electron 183.9999931 magnetization
augmentation part 6.0337722 magnetization
Broyden mixing:
rms(total) = 0.81150E-01 rms(broyden)= 0.81119E-01
rms(prec ) = 0.91588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.5403 2.5403 0.9532 0.9532 0.9658 0.9658 0.4744 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21258.96677752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.27636218
PAW double counting = 17920.26316450 -17775.27591345
entropy T*S EENTRO = 0.04896747
eigenvalues EBANDS = -2177.06583621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.15535102 eV
energy without entropy = -374.20431848 energy(sigma->0) = -374.17167351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3401842E-02 (-0.1656370E-02)
number of electron 183.9999931 magnetization
augmentation part 6.0357138 magnetization
Broyden mixing:
rms(total) = 0.90507E-01 rms(broyden)= 0.90503E-01
rms(prec ) = 0.99327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.6213 2.6213 1.1548 1.1548 1.0464 1.0464 0.4847 0.4847 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21273.25063436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.47882572
PAW double counting = 17883.04661949 -17738.03280113
entropy T*S EENTRO = 0.04789542
eigenvalues EBANDS = -2163.00653634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.15194918 eV
energy without entropy = -374.19984459 energy(sigma->0) = -374.16791431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.3436581E-02 (-0.8274685E-02)
number of electron 183.9999931 magnetization
augmentation part 6.0169128 magnetization
Broyden mixing:
rms(total) = 0.32540E-01 rms(broyden)= 0.31908E-01
rms(prec ) = 0.37034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.7715 2.7715 1.4546 1.2163 1.0156 1.0156 0.8255 0.4841 0.4841 0.4554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21283.82150468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.61253774
PAW double counting = 17882.04132199 -17737.02369728
entropy T*S EENTRO = 0.02766868
eigenvalues EBANDS = -2152.54952107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.14851259 eV
energy without entropy = -374.17618127 energy(sigma->0) = -374.15773549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8968757E-02 (-0.9255524E-03)
number of electron 183.9999931 magnetization
augmentation part 6.0189565 magnetization
Broyden mixing:
rms(total) = 0.97987E-02 rms(broyden)= 0.97930E-02
rms(prec ) = 0.14896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
3.8903 2.5306 2.1555 1.1073 0.9234 0.9234 0.9821 0.9821 0.4807 0.4807
0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21293.66399762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.69997610
PAW double counting = 17870.66538227 -17725.63602801
entropy T*S EENTRO = 0.02596963
eigenvalues EBANDS = -2142.81346574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.15748135 eV
energy without entropy = -374.18345098 energy(sigma->0) = -374.16613790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9695797E-02 (-0.4388072E-03)
number of electron 183.9999931 magnetization
augmentation part 6.0169340 magnetization
Broyden mixing:
rms(total) = 0.20844E-01 rms(broyden)= 0.20814E-01
rms(prec ) = 0.23007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
4.5323 2.4152 2.4152 1.0901 1.0901 1.0600 1.0600 0.8882 0.8882 0.4814
0.4814 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21302.70135227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76878662
PAW double counting = 17870.30755558 -17725.27175258
entropy T*S EENTRO = 0.01941240
eigenvalues EBANDS = -2133.85450892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.16717715 eV
energy without entropy = -374.18658955 energy(sigma->0) = -374.17364795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8026185E-02 (-0.2199895E-03)
number of electron 183.9999931 magnetization
augmentation part 6.0186613 magnetization
Broyden mixing:
rms(total) = 0.16694E-01 rms(broyden)= 0.16692E-01
rms(prec ) = 0.18254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
4.8569 2.6956 2.4069 1.1130 1.0982 1.0982 1.0310 1.0310 0.9002 0.9002
0.4810 0.4810 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21306.78394140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.78327208
PAW double counting = 17874.68783847 -17729.65018793
entropy T*S EENTRO = 0.02034140
eigenvalues EBANDS = -2129.79720798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.17520333 eV
energy without entropy = -374.19554474 energy(sigma->0) = -374.18198380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6847921E-02 (-0.2263840E-03)
number of electron 183.9999931 magnetization
augmentation part 6.0209613 magnetization
Broyden mixing:
rms(total) = 0.87481E-02 rms(broyden)= 0.86596E-02
rms(prec ) = 0.95295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
5.8427 2.7425 2.3761 1.9876 1.1466 1.1466 1.0207 1.0207 0.9669 0.8566
0.8566 0.4810 0.4810 0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21308.77429252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77785059
PAW double counting = 17879.27552043 -17734.23928647
entropy T*S EENTRO = 0.02590978
eigenvalues EBANDS = -2127.81243509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.18205126 eV
energy without entropy = -374.20796103 energy(sigma->0) = -374.19068785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5319364E-02 (-0.4449523E-04)
number of electron 183.9999931 magnetization
augmentation part 6.0203301 magnetization
Broyden mixing:
rms(total) = 0.48508E-02 rms(broyden)= 0.48496E-02
rms(prec ) = 0.53766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
6.2418 3.2243 2.2946 2.2946 1.0497 1.0497 1.2207 1.0624 1.0624 0.8979
0.8979 0.8620 0.4810 0.4810 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21310.63296348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.78008375
PAW double counting = 17881.43961901 -17736.40245293
entropy T*S EENTRO = 0.02608420
eigenvalues EBANDS = -2125.96242319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.18737062 eV
energy without entropy = -374.21345482 energy(sigma->0) = -374.19606535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3948825E-02 (-0.2821972E-04)
number of electron 183.9999931 magnetization
augmentation part 6.0202949 magnetization
Broyden mixing:
rms(total) = 0.44112E-02 rms(broyden)= 0.44105E-02
rms(prec ) = 0.47949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
6.6495 3.3467 2.1310 2.1310 2.1201 1.0489 1.0489 1.1089 1.1089 0.8525
0.8525 0.9318 0.9318 0.4810 0.4810 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21311.42332638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77621376
PAW double counting = 17882.43004558 -17737.39372434
entropy T*S EENTRO = 0.02681804
eigenvalues EBANDS = -2125.17202813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19131944 eV
energy without entropy = -374.21813749 energy(sigma->0) = -374.20025879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1881388E-02 (-0.1983963E-04)
number of electron 183.9999931 magnetization
augmentation part 6.0196376 magnetization
Broyden mixing:
rms(total) = 0.15481E-02 rms(broyden)= 0.15240E-02
rms(prec ) = 0.17620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
6.9358 3.4915 2.3344 2.3344 2.1826 1.0181 1.0181 1.1186 1.1186 0.9616
0.9616 0.9008 0.9008 0.8725 0.4810 0.4810 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21311.87097821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77620776
PAW double counting = 17881.26719518 -17736.23107103
entropy T*S EENTRO = 0.02588281
eigenvalues EBANDS = -2124.72511936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19320083 eV
energy without entropy = -374.21908364 energy(sigma->0) = -374.20182843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1043914E-02 (-0.3401736E-05)
number of electron 183.9999931 magnetization
augmentation part 6.0196232 magnetization
Broyden mixing:
rms(total) = 0.12243E-02 rms(broyden)= 0.12222E-02
rms(prec ) = 0.13948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
7.7459 4.0495 2.3022 2.3022 2.1266 1.1173 1.1173 1.1658 1.1658 1.0309
1.0309 0.8798 0.8798 0.9903 0.4810 0.4810 0.8152 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.05507927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77515013
PAW double counting = 17881.22140719 -17736.18511586
entropy T*S EENTRO = 0.02584570
eigenvalues EBANDS = -2124.54113465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19424475 eV
energy without entropy = -374.22009045 energy(sigma->0) = -374.20285998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6470069E-03 (-0.3237223E-05)
number of electron 183.9999931 magnetization
augmentation part 6.0196754 magnetization
Broyden mixing:
rms(total) = 0.80058E-03 rms(broyden)= 0.79979E-03
rms(prec ) = 0.91333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
8.0297 4.2380 2.5047 2.5047 1.9474 1.6348 1.0957 1.0957 1.1542 1.1542
1.0183 1.0183 0.8655 0.8655 0.4810 0.4810 0.9329 0.8536 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.19205668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77389917
PAW double counting = 17881.56729512 -17736.53102315
entropy T*S EENTRO = 0.02603462
eigenvalues EBANDS = -2124.40372285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19489175 eV
energy without entropy = -374.22092637 energy(sigma->0) = -374.20356996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4415653E-03 (-0.1318535E-05)
number of electron 183.9999931 magnetization
augmentation part 6.0196793 magnetization
Broyden mixing:
rms(total) = 0.53590E-03 rms(broyden)= 0.53578E-03
rms(prec ) = 0.62007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
8.1435 4.6195 2.5969 2.5969 1.9227 1.9227 1.1394 1.1394 0.4810 0.4810
1.0218 1.0218 1.1492 1.1492 0.8653 0.8653 1.0143 1.0143 0.8623 0.5919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.22546648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77282477
PAW double counting = 17881.13436562 -17736.09797424
entropy T*S EENTRO = 0.02596185
eigenvalues EBANDS = -2124.36972686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19533332 eV
energy without entropy = -374.22129517 energy(sigma->0) = -374.20398727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2696765E-03 (-0.1724355E-05)
number of electron 183.9999931 magnetization
augmentation part 6.0197481 magnetization
Broyden mixing:
rms(total) = 0.57981E-03 rms(broyden)= 0.57869E-03
rms(prec ) = 0.62395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
8.0817 4.8838 2.7003 2.7003 2.1449 2.1449 1.0591 1.0591 1.2514 1.2514
1.0238 1.0238 1.0662 1.0662 0.4810 0.4810 0.8681 0.8681 0.5919 0.8510
0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.24320493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77229077
PAW double counting = 17881.20480495 -17736.16837708
entropy T*S EENTRO = 0.02604507
eigenvalues EBANDS = -2124.35184380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19560300 eV
energy without entropy = -374.22164807 energy(sigma->0) = -374.20428469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1143864E-03 (-0.4227965E-06)
number of electron 183.9999931 magnetization
augmentation part 6.0196927 magnetization
Broyden mixing:
rms(total) = 0.23595E-03 rms(broyden)= 0.23541E-03
rms(prec ) = 0.27177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
8.3334 5.4520 3.1359 2.6453 2.1157 2.1157 1.5480 1.1342 1.1342 0.4810
0.4810 1.0489 1.0489 1.0956 1.0956 0.5919 0.8704 0.8704 1.0305 0.9369
0.9369 0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.24585155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77215790
PAW double counting = 17881.42878251 -17736.39230498
entropy T*S EENTRO = 0.02595281
eigenvalues EBANDS = -2124.34913608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19571738 eV
energy without entropy = -374.22167019 energy(sigma->0) = -374.20436832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7064480E-04 (-0.6186815E-06)
number of electron 183.9999931 magnetization
augmentation part 6.0196612 magnetization
Broyden mixing:
rms(total) = 0.29050E-03 rms(broyden)= 0.29026E-03
rms(prec ) = 0.30953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7692
8.4408 5.6946 3.3806 2.5278 2.1641 1.9979 1.9979 1.0812 1.0812 1.0817
1.0817 0.4810 0.4810 1.0944 1.0944 0.9957 0.9957 0.8658 0.8658 0.5919
1.0254 0.8355 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.26041075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77224477
PAW double counting = 17881.50857219 -17736.47210924
entropy T*S EENTRO = 0.02593569
eigenvalues EBANDS = -2124.33470271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19578803 eV
energy without entropy = -374.22172372 energy(sigma->0) = -374.20443326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2532559E-04 (-0.1252538E-06)
number of electron 183.9999931 magnetization
augmentation part 6.0196748 magnetization
Broyden mixing:
rms(total) = 0.15205E-03 rms(broyden)= 0.15197E-03
rms(prec ) = 0.16666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
8.6407 6.1917 3.8277 2.4878 2.3031 2.3031 2.0573 1.1239 1.1239 1.3020
0.4810 0.4810 1.1172 1.1172 1.0650 1.0650 0.5919 0.8713 0.8713 0.9513
0.9513 0.9921 0.8984 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.26981140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77224382
PAW double counting = 17881.40755660 -17736.37109628
entropy T*S EENTRO = 0.02594429
eigenvalues EBANDS = -2124.32533240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19581335 eV
energy without entropy = -374.22175764 energy(sigma->0) = -374.20446145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2824352E-04 (-0.2407544E-06)
number of electron 183.9999931 magnetization
augmentation part 6.0196974 magnetization
Broyden mixing:
rms(total) = 0.17525E-03 rms(broyden)= 0.17507E-03
rms(prec ) = 0.18369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
8.6690 6.3922 3.8973 2.6542 2.2217 2.2217 1.6890 1.6890 1.0844 1.0844
1.1137 1.1137 1.0424 1.0424 0.4810 0.4810 1.0523 0.9367 0.9367 0.8541
0.8541 0.5919 0.9201 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.27627117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77212611
PAW double counting = 17881.29553392 -17736.25905819
entropy T*S EENTRO = 0.02594874
eigenvalues EBANDS = -2124.31880303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19584160 eV
energy without entropy = -374.22179034 energy(sigma->0) = -374.20449118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4883092E-05 (-0.4234728E-07)
number of electron 183.9999931 magnetization
augmentation part 6.0196974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14958.32297643
-Hartree energ DENC = -21312.27616955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77211777
PAW double counting = 17881.33194334 -17736.29547527
entropy T*S EENTRO = 0.02597134
eigenvalues EBANDS = -2124.31891612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19584648 eV
energy without entropy = -374.22181782 energy(sigma->0) = -374.20450359
--------------------------------------------------------------------------------------------------------
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 -57.6688 2 -57.7534 3 -58.0918 4 -58.0412 5 -57.5727
6 -57.6784 7 -93.4881 8 -93.5646 9 -94.0924 10 -93.2146
11 -92.8602 12 -93.5207 13 -93.7021 14 -93.3455 15 -93.0125
16 -92.9354 17 -79.9136 18 -80.4951 19 -80.6163 20 -80.3050
21 -79.5743 22 -79.9478 23 -79.9780 24 -79.9821 25 -72.3041
26 -72.4215 27 -71.1247 28 -72.1327 29 -72.4250 30 -72.3369
31 -41.9393 32 -41.7885 33 -43.8825 34 -41.4566 35 -41.4085
36 -41.5466 37 -41.9360 38 -41.9486 39 -41.8923 40 -44.9962
41 -44.8396 42 -42.4617 43 -39.8493 44 -39.6225 45 -38.9980
46 -39.8408 47 -40.1040 48 -43.0965 49 -43.1508 50 -41.8668
51 -41.9052 52 -41.9968 53 -41.8439 54 -44.7352 55 -40.8455
56 -41.0458 57 -40.5332 58 -41.1797 59 -41.2169 60 -41.1037
61 -44.4397 62 -44.4527 63 -40.2526 64 -39.9056 65 -39.8938
66 -39.9802 67 -39.5918 68 -39.9902 69 -42.8681 70 -43.1575
71 -42.9444 72 -42.9963
E-fermi : -3.6261 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1926 2.00000
2 -24.8860 2.00000
3 -24.5994 2.00000
4 -24.5428 2.00000
5 -24.2759 2.00000
6 -24.1942 2.00000
7 -24.0641 2.00000
8 -23.8365 2.00000
9 -20.6861 2.00000
10 -20.5559 2.00000
11 -20.3475 2.00000
12 -20.0065 2.00000
13 -19.5438 2.00000
14 -18.0371 2.00000
15 -17.4706 2.00000
16 -17.1211 2.00000
17 -16.9301 2.00000
18 -16.5404 2.00000
19 -16.3030 2.00000
20 -15.8195 2.00000
21 -13.8882 2.00000
22 -13.6810 2.00000
23 -13.5366 2.00000
24 -13.2813 2.00000
25 -13.0530 2.00000
26 -12.8225 2.00000
27 -12.7599 2.00000
28 -12.5189 2.00000
29 -12.4255 2.00000
30 -12.0685 2.00000
31 -11.9201 2.00000
32 -11.6373 2.00000
33 -11.4675 2.00000
34 -11.3367 2.00000
35 -11.3244 2.00000
36 -11.1456 2.00000
37 -10.6826 2.00000
38 -10.4552 2.00000
39 -10.3099 2.00000
40 -10.2106 2.00000
41 -10.1385 2.00000
42 -9.9877 2.00000
43 -9.8146 2.00000
44 -9.7079 2.00000
45 -9.6648 2.00000
46 -9.6530 2.00000
47 -9.6044 2.00000
48 -9.3161 2.00000
49 -9.2587 2.00000
50 -9.2088 2.00000
51 -9.1832 2.00000
52 -9.0352 2.00000
53 -8.9489 2.00000
54 -8.9372 2.00000
55 -8.8742 2.00000
56 -8.8113 2.00000
57 -8.8053 2.00000
58 -8.7793 2.00000
59 -8.6986 2.00000
60 -8.4454 2.00000
61 -8.3958 2.00000
62 -8.3143 2.00000
63 -8.1522 2.00000
64 -8.1181 2.00000
65 -8.1116 2.00000
66 -7.9594 2.00000
67 -7.9055 2.00000
68 -7.8411 2.00000
69 -7.7751 2.00000
70 -7.6386 2.00000
71 -7.6084 2.00000
72 -7.5594 2.00000
73 -7.4823 2.00000
74 -7.3100 2.00000
75 -7.2524 2.00000
76 -7.1738 2.00000
77 -7.0581 2.00000
78 -7.0207 2.00000
79 -6.9259 2.00000
80 -6.8776 2.00000
81 -6.8056 2.00000
82 -6.4984 2.00000
83 -6.3490 2.00000
84 -6.2675 2.00000
85 -6.0840 2.00000
86 -5.8388 2.00000
87 -5.7946 2.00000
88 -5.5998 2.00000
89 -5.5419 2.00000
90 -5.4073 2.00000
91 -5.3413 2.00000
92 -3.7983 2.00816
93 -3.4539 -0.00816
94 -0.8711 -0.00000
95 -0.7453 -0.00000
96 -0.4761 -0.00000
97 -0.3724 -0.00000
98 -0.2258 -0.00000
99 -0.1320 -0.00000
100 -0.0390 -0.00000
101 0.0185 -0.00000
102 0.0657 -0.00000
103 0.1694 -0.00000
104 0.2366 -0.00000
105 0.2613 -0.00000
106 0.3234 -0.00000
107 0.3396 -0.00000
108 0.3671 -0.00000
109 0.4079 -0.00000
110 0.4479 -0.00000
111 0.4851 -0.00000
112 0.5576 -0.00000
113 0.5861 -0.00000
114 0.6569 -0.00000
115 0.6671 -0.00000
116 0.6837 -0.00000
117 0.7213 -0.00000
118 0.7407 -0.00000
119 0.7864 -0.00000
120 0.8156 -0.00000
121 0.8353 -0.00000
122 0.8464 -0.00000
123 0.8741 -0.00000
124 0.9130 -0.00000
125 0.9533 -0.00000
126 0.9663 -0.00000
127 1.0171 -0.00000
128 1.0553 -0.00000
129 1.0841 -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
10.187 13.546 0.001 0.003 0.000 -0.003 -0.010 -0.000
13.546 18.013 0.001 0.004 0.000 -0.003 -0.013 -0.000
0.001 0.001 -4.320 0.002 -0.003 8.451 -0.003 0.006
0.003 0.004 0.002 -4.318 0.000 -0.003 8.448 -0.001
0.000 0.000 -0.003 0.000 -4.313 0.006 -0.001 8.439
-0.003 -0.003 8.451 -0.003 0.006 -18.669 0.005 -0.011
-0.010 -0.013 -0.003 8.448 -0.001 0.005 -18.663 0.002
-0.000 -0.000 0.006 -0.001 8.439 -0.011 0.002 -18.645
total augmentation occupancy for first ion, spin component: 1
7.493 -3.211 0.078 0.168 0.010 0.011 0.027 0.003
-3.211 1.404 -0.055 -0.138 -0.008 -0.006 -0.015 -0.002
0.078 -0.055 1.596 -0.010 -0.004 0.138 -0.004 0.006
0.168 -0.138 -0.010 1.612 0.033 -0.004 0.136 0.002
0.010 -0.008 -0.004 0.033 1.655 0.006 0.002 0.129
0.011 -0.006 0.138 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.136 0.002 -0.001 0.012 0.000
0.003 -0.002 0.006 0.002 0.129 0.001 0.000 0.011
------------------------ 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 4199.15186 4487.32105 6271.83779 442.04837 -635.31936 1155.04545
Hartree 6204.78993 6662.43462 8445.06964 418.86611 -512.68744 1072.51558
E(xc) -719.64805 -720.08255 -719.53578 0.07286 -0.39691 -0.05093
Local -12390.43421-13150.07945-16672.16189 -857.25685 1116.72745 -2217.55474
n-local -60.81850 -57.99321 -62.46754 -0.88755 -0.84969 3.98258
augment 10.66356 10.69816 8.91433 -0.25502 1.94793 -0.72668
Kinetic 2731.13103 2730.55677 2695.01344 -6.16334 28.92633 -16.84188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4016333 -24.3818625 -20.5672752 -3.5754117 -1.6516753 -3.6306097
in kB -2.2077351 -4.3404519 -3.6613802 -0.6364937 -0.2940307 -0.6463201
external PRESSURE = -3.4031891 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
-----------------------------------------------------------------------------------------------
0.123E+03 -.311E+02 -.106E+03 -.123E+03 0.302E+02 0.103E+03 0.315E+00 0.719E+00 0.312E+01 -.354E-04 0.177E-04 0.780E-04
0.689E+02 0.190E+03 0.273E+02 -.684E+02 -.188E+03 -.270E+02 -.437E+00 -.233E+01 -.308E+00 0.104E-04 -.102E-03 -.160E-04
0.164E+03 0.115E+03 0.285E+02 -.162E+03 -.112E+03 -.283E+02 -.173E+01 -.246E+01 -.155E+00 0.998E-04 0.582E-04 0.135E-05
-.188E+03 -.128E+02 -.440E+02 0.187E+03 0.105E+02 0.401E+02 -.211E+00 0.385E+01 0.375E+01 0.688E-05 0.472E-05 0.453E-05
0.325E+02 -.582E+02 -.150E+03 -.310E+02 0.590E+02 0.147E+03 -.222E+01 0.402E-01 0.211E+01 0.228E-05 0.601E-04 0.704E-04
0.548E+02 -.130E+03 -.563E+02 -.523E+02 0.128E+03 0.549E+02 -.247E+01 0.228E+01 0.171E+01 -.317E-04 -.100E-03 0.900E-04
0.936E+02 0.667E+02 0.104E+02 -.976E+02 -.683E+02 -.108E+02 0.313E+01 0.114E+01 0.403E+00 -.107E-03 0.173E-04 -.443E-03
0.135E+03 0.214E+02 -.113E+02 -.134E+03 -.243E+02 0.143E+02 -.921E+00 0.315E+01 -.307E+01 0.295E-03 -.171E-03 -.102E-03
-.359E+02 -.146E+03 -.135E+02 0.344E+02 0.145E+03 0.207E+02 0.377E+01 0.270E+01 -.466E+01 0.177E-04 0.782E-03 0.161E-03
-.818E+02 0.767E+02 0.827E+02 0.859E+02 -.761E+02 -.825E+02 -.360E+01 -.134E+00 -.253E+01 0.547E-04 -.546E-03 0.241E-03
-.134E+01 0.154E+03 -.942E+02 0.391E+00 -.158E+03 0.960E+02 0.807E+00 0.325E+01 -.149E+01 -.144E-03 -.589E-04 0.248E-03
-.925E+02 -.668E+02 -.203E+02 0.914E+02 0.644E+02 0.257E+02 -.919E+00 0.390E+01 -.515E+01 -.110E-04 0.476E-04 -.899E-04
-.589E+02 -.657E+02 -.533E+02 0.575E+02 0.673E+02 0.542E+02 0.704E+00 -.177E+00 -.153E+01 -.131E-03 -.248E-03 0.522E-04
-.179E+03 0.976E+02 0.650E+02 0.183E+03 -.102E+03 -.667E+02 -.338E+01 0.548E+01 0.237E+01 0.105E-03 -.721E-04 -.524E-04
0.413E+02 0.936E+02 0.816E+02 -.438E+02 -.945E+02 -.852E+02 0.273E+01 0.629E+00 0.401E+01 0.481E-04 -.515E-04 0.134E-04
0.657E+02 0.117E+03 -.890E+02 -.668E+02 -.116E+03 0.919E+02 0.686E+00 -.385E-01 -.323E+01 0.337E-04 -.687E-04 -.657E-04
-.564E+02 -.443E+02 0.276E+03 0.908E+02 0.366E+02 -.288E+03 -.342E+02 0.773E+01 0.120E+02 0.218E-03 -.259E-04 -.185E-03
0.125E+03 -.992E+02 -.179E+03 -.141E+03 0.104E+03 0.204E+03 0.156E+02 -.467E+01 -.248E+02 0.214E-03 0.327E-03 0.104E-03
0.803E+02 -.124E+03 0.245E+03 -.457E+02 0.117E+03 -.242E+03 -.345E+02 0.675E+01 -.296E+01 0.237E-03 -.196E-03 -.390E-04
0.252E+03 -.231E+03 -.527E+02 -.237E+03 0.265E+03 0.445E+02 -.154E+02 -.345E+02 0.791E+01 -.558E-04 -.449E-03 0.285E-03
0.849E+02 -.214E+02 0.175E+03 -.118E+03 0.559E+00 -.161E+03 0.330E+02 0.180E+02 -.890E+01 0.664E-05 -.365E-05 -.920E-04
-.269E+03 0.683E+02 -.112E+02 0.282E+03 -.741E+02 0.210E+02 -.135E+02 0.312E+01 -.109E+02 0.140E-03 -.105E-03 -.704E-04
-.684E+02 -.913E+02 0.251E+03 0.579E+02 0.592E+02 -.252E+03 0.109E+02 0.315E+02 0.192E+01 -.109E-04 -.144E-03 -.140E-03
-.269E+03 -.219E+03 0.136E+02 0.288E+03 0.220E+03 -.470E+02 -.196E+02 -.240E+01 0.333E+02 -.251E-03 -.250E-03 0.420E-03
-.264E+02 0.104E+03 -.192E+02 0.265E+02 -.109E+03 0.174E+02 0.102E+01 0.616E+01 0.973E-01 -.232E-03 0.120E-03 0.218E-03
0.774E+02 0.359E+02 -.209E+03 -.754E+02 -.513E+02 0.212E+03 -.266E+01 0.160E+02 -.181E+01 -.126E-03 0.928E-04 0.207E-04
-.466E+02 -.105E+03 0.184E+03 0.316E+02 0.105E+03 -.204E+03 0.160E+02 -.405E+01 0.217E+02 -.711E-03 0.256E-03 -.244E-03
-.364E+02 0.106E+03 0.141E+02 0.342E+02 -.105E+03 -.144E+02 0.163E+01 -.100E+01 0.280E-01 0.986E-04 -.106E-03 -.795E-05
-.832E+02 0.960E+02 -.204E+03 0.724E+02 -.101E+03 0.207E+03 0.113E+02 0.632E+01 -.269E+01 0.125E-03 -.381E-04 -.907E-04
-.730E+02 0.179E+03 0.101E+03 0.585E+02 -.180E+03 -.107E+03 0.145E+02 0.929E+00 0.589E+01 -.155E-04 0.119E-03 0.349E-04
0.468E+02 0.287E+02 -.739E+02 -.483E+02 -.315E+02 0.783E+02 0.130E+01 0.274E+01 -.435E+01 -.585E-05 0.142E-04 0.283E-04
0.119E+02 -.759E+02 -.424E+02 -.104E+02 0.806E+02 0.442E+02 -.160E+01 -.475E+01 -.178E+01 0.256E-05 -.604E-05 0.213E-04
0.459E+02 -.523E+02 0.796E+02 -.517E+02 0.563E+02 -.835E+02 0.578E+01 -.392E+01 0.392E+01 0.193E-03 -.108E-03 0.897E-04
0.296E+02 0.649E+02 -.498E+02 -.303E+02 -.672E+02 0.545E+02 0.717E+00 0.229E+01 -.482E+01 0.951E-05 -.130E-04 -.391E-05
-.322E+02 0.618E+02 0.340E+02 0.368E+02 -.635E+02 -.359E+02 -.467E+01 0.186E+01 0.194E+01 -.261E-04 -.224E-04 0.235E-05
0.519E+02 0.602E+02 0.418E+02 -.556E+02 -.619E+02 -.450E+02 0.379E+01 0.173E+01 0.328E+01 0.298E-04 -.890E-05 -.111E-05
0.744E+02 0.145E+02 0.476E+02 -.785E+02 -.140E+02 -.514E+02 0.395E+01 -.593E+00 0.372E+01 0.884E-05 0.411E-05 -.262E-04
0.594E+02 0.406E+02 -.478E+02 -.617E+02 -.423E+02 0.524E+02 0.225E+01 0.170E+01 -.455E+01 0.798E-05 0.108E-04 0.369E-04
0.578E+01 0.686E+02 0.278E+02 -.255E+01 -.726E+02 -.295E+02 -.322E+01 0.399E+01 0.169E+01 0.330E-04 -.391E-05 -.201E-04
0.681E+02 -.587E+02 0.953E+02 -.730E+02 0.627E+02 -.101E+03 0.477E+01 -.385E+01 0.588E+01 0.943E-04 -.733E-04 0.351E-04
0.115E+03 0.411E+01 -.468E+02 -.123E+03 -.643E+01 0.505E+02 0.740E+01 0.228E+01 -.355E+01 -.181E-03 -.974E-04 0.132E-03
0.108E+02 -.263E+02 0.424E+02 -.927E+01 0.288E+02 -.453E+02 -.135E+00 0.566E+00 0.232E+01 -.224E-03 0.422E-03 0.816E-04
-.167E+01 -.602E+02 -.350E+02 0.210E+01 0.614E+02 0.361E+02 -.574E+00 -.213E+01 -.163E+01 -.391E-04 0.125E-03 -.103E-03
-.208E+02 0.617E+01 -.704E+01 0.225E+02 -.620E+01 0.819E+01 -.230E+01 0.106E+00 -.156E+01 0.117E-04 -.547E-04 0.433E-04
-.489E+01 0.382E+02 0.399E+02 0.464E+01 -.380E+02 -.396E+02 -.262E+00 0.139E+01 0.137E+01 -.912E-05 -.798E-04 0.156E-04
0.289E+02 0.629E+02 -.105E+02 -.315E+02 -.660E+02 0.963E+01 0.208E+01 0.245E+01 0.780E+00 -.135E-04 -.143E-04 0.132E-04
-.200E+02 0.376E+02 -.333E+02 0.232E+02 -.389E+02 0.346E+02 -.268E+01 0.124E+01 -.136E+01 -.367E-04 0.714E-06 -.307E-05
0.840E+02 -.238E+02 -.345E+02 -.910E+02 0.262E+02 0.338E+02 0.665E+01 -.270E+01 0.394E+00 0.158E-04 0.555E-05 0.196E-04
-.195E+02 -.454E+02 -.796E+02 0.233E+02 0.498E+02 0.846E+02 -.309E+01 -.446E+01 -.492E+01 -.463E-04 0.470E-05 -.448E-04
-.481E+02 -.597E+02 -.985E+01 0.521E+02 0.632E+02 0.132E+02 -.445E+01 -.329E+01 -.292E+01 0.165E-03 0.342E-03 0.279E-03
0.395E+01 -.669E+02 0.129E+02 -.566E+01 0.662E+02 -.133E+02 -.908E+00 -.131E+01 0.803E-01 -.269E-03 0.264E-03 0.108E-03
-.274E+02 -.172E+02 -.786E+02 0.260E+02 0.178E+02 0.843E+02 0.113E+01 -.558E+00 -.524E+01 0.763E-05 0.471E-05 -.872E-05
-.957E+02 -.527E+01 -.152E+02 0.100E+03 0.520E+01 0.148E+02 -.502E+01 -.768E+00 -.587E+00 -.376E-04 -.173E-04 0.129E-05
-.252E+02 -.505E+02 0.105E+03 0.302E+02 0.591E+02 -.117E+03 -.341E+01 -.604E+01 0.806E+01 -.390E-04 -.812E-04 0.668E-04
-.116E+02 -.401E+02 -.730E+02 0.120E+02 0.422E+02 0.751E+02 -.124E+01 -.269E+01 -.352E+01 -.583E-05 0.743E-05 0.799E-05
-.156E+01 0.291E+02 -.577E+02 0.153E+01 -.331E+02 0.592E+02 -.329E+00 0.457E+01 -.211E+01 0.663E-05 0.239E-04 0.837E-05
0.563E+02 -.227E+02 -.926E+01 -.583E+02 0.230E+02 0.900E+01 0.374E+01 -.680E+00 0.195E+01 -.403E-06 0.227E-04 0.272E-04
0.164E+02 -.792E+02 0.137E+02 -.165E+02 0.833E+02 -.157E+02 0.509E+00 -.467E+01 0.196E+01 -.192E-04 -.276E-04 0.195E-04
0.861E+01 -.367E+02 -.702E+02 -.862E+01 0.374E+02 0.752E+02 0.158E+00 -.836E+00 -.514E+01 -.352E-05 -.100E-04 0.576E-04
0.628E+02 -.127E+02 0.171E+01 -.669E+02 0.103E+02 -.282E+01 0.470E+01 0.201E+01 0.108E+01 -.392E-04 -.233E-04 0.829E-05
-.206E+02 -.813E+02 0.954E+02 0.216E+02 0.874E+02 -.101E+03 -.870E+00 -.587E+01 0.593E+01 -.735E-05 -.285E-04 -.487E-04
-.349E+02 -.735E+02 -.856E+02 0.353E+02 0.778E+02 0.929E+02 -.297E+00 -.418E+01 -.718E+01 -.201E-04 0.483E-04 0.217E-03
-.418E+02 0.138E+02 0.548E+02 0.424E+02 -.140E+02 -.583E+02 -.440E+00 0.265E+00 0.318E+01 0.328E-04 -.198E-05 -.263E-04
-.706E+02 0.327E+02 -.171E+02 0.733E+02 -.341E+02 0.189E+02 -.241E+01 0.108E+01 -.181E+01 0.144E-04 -.122E-04 -.602E-05
0.333E+02 0.452E+02 0.763E+00 -.355E+02 -.463E+02 0.176E+00 0.251E+01 0.141E+01 -.862E+00 -.113E-04 -.236E-04 0.390E-05
0.435E+01 -.167E+00 0.527E+02 -.499E+01 0.221E+01 -.555E+02 0.628E+00 -.180E+01 0.263E+01 0.269E-04 -.163E-04 -.373E-05
0.306E+02 -.508E+01 -.300E+02 -.325E+02 0.673E+01 0.303E+02 0.210E+01 -.196E+01 -.614E+00 -.449E-05 -.612E-05 0.703E-06
0.162E+02 0.581E+02 -.235E+02 -.173E+02 -.608E+02 0.237E+02 0.123E+01 0.279E+01 -.323E+00 0.628E-05 -.109E-04 -.238E-04
-.226E+02 -.515E+02 -.580E+02 0.230E+02 0.567E+02 0.596E+02 -.551E+00 -.631E+01 -.178E+01 0.247E-04 0.281E-04 -.213E-05
-.794E+02 0.546E+02 -.482E+02 0.854E+02 -.584E+02 0.501E+02 -.596E+01 0.370E+01 -.197E+01 0.530E-04 -.211E-04 -.132E-04
-.699E+02 0.118E+02 0.652E+02 0.748E+02 -.103E+02 -.698E+02 -.502E+01 -.148E+01 0.471E+01 0.394E-05 0.346E-04 0.675E-05
-.347E+02 0.846E+02 -.298E+02 0.365E+02 -.900E+02 0.338E+02 -.189E+01 0.554E+01 -.402E+01 -.141E-04 0.420E-04 0.712E-05
-----------------------------------------------------------------------------------------------
0.156E+02 -.507E+02 -.145E+02 0.327E-12 -.426E-12 0.277E-12 -.156E+02 0.507E+02 0.145E+02 -.454E-03 -.190E-03 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77983 10.49444 5.19773 0.317678 -0.132680 0.076491
8.41527 7.87312 4.49826 0.034845 0.150800 0.028943
4.51189 9.06154 3.72811 0.006753 0.017770 0.034515
19.82176 12.92328 6.98839 -0.695993 1.487135 -0.137353
17.33715 11.56419 8.17357 -0.733121 0.856048 -0.532258
17.55130 15.48819 6.94991 0.005006 0.016135 0.244270
8.37451 9.74923 4.57743 -0.853671 -0.487357 -0.003809
5.42684 10.66698 3.99518 -0.399064 0.207196 -0.075244
10.91296 10.59380 5.67970 2.253423 2.214228 2.465494
13.20282 9.27628 4.96054 0.533862 0.467498 -2.318648
11.51340 8.28058 7.55780 -0.141139 -0.208620 0.323052
18.50009 11.59000 6.61177 -2.033899 1.517341 0.205262
19.17817 14.60646 6.28246 -0.683010 1.382096 -0.648335
18.82095 8.44925 6.19526 0.118482 0.715290 0.690594
16.73783 6.50124 5.16266 0.245981 -0.266649 0.445386
16.65661 7.34953 8.12065 -0.450941 0.446131 -0.282981
8.81250 10.33831 3.09457 0.134638 -0.019327 0.271605
9.33410 10.30880 5.81836 -0.263086 -0.156093 -0.572223
6.18328 11.22273 2.60567 0.111430 -0.161404 0.193918
4.36235 11.87522 4.43333 0.221542 0.008296 -0.271317
17.42602 11.91913 5.25244 0.064188 -2.892550 5.021262
18.98758 10.08069 6.64041 0.499962 -2.680026 -1.069665
18.85047 14.41711 4.63757 0.409653 -0.592187 0.479376
20.37388 15.82231 6.38455 -0.408799 -0.889997 -0.106136
11.76805 9.14326 6.08103 1.171595 0.733951 -1.628476
10.76891 9.10624 8.85625 -0.630916 0.705027 0.372739
12.87475 10.98016 4.01042 1.005261 -4.679990 1.525716
17.36750 7.53840 6.50754 -0.517086 -0.392019 -0.296839
17.75122 7.69245 9.37842 0.453684 1.226817 0.755101
17.75847 5.21311 4.56714 0.074572 0.331040 0.080275
6.50326 9.91600 6.09219 -0.174943 0.002102 0.009946
7.11172 11.48518 5.55394 -0.165446 0.028129 -0.030728
8.09009 10.81844 2.63558 0.006599 0.070804 0.019832
8.25882 7.41508 5.48869 0.000702 0.030042 -0.079356
9.37493 7.50126 4.09930 -0.090084 0.077856 0.042951
7.61717 7.52626 3.81830 0.086984 -0.008151 0.067078
3.71940 9.18842 2.98319 -0.161937 -0.068710 -0.125974
4.04933 8.72544 4.66956 -0.030295 -0.012476 -0.012034
5.17865 8.25633 3.38561 0.010808 0.032156 -0.020957
5.62229 11.65217 1.94949 -0.154792 0.161934 -0.248988
3.53425 11.58986 4.83126 -0.377562 -0.043682 0.158986
11.18573 11.04201 4.17692 1.394033 3.088177 -0.608274
11.24643 11.79943 6.61519 -0.142155 -0.886345 -0.499971
14.46891 9.20778 5.84393 -0.586849 0.075910 -0.414468
13.37374 7.99566 3.80122 -0.511388 1.585672 1.703845
10.59611 7.21006 7.21878 -0.502518 -0.663482 -0.106978
12.74802 7.73884 8.13662 0.526568 -0.052559 -0.116172
9.82949 9.48830 8.78457 -0.335077 -0.312930 -0.338322
11.21029 9.72684 9.52208 0.749492 -0.050717 0.076367
13.59231 11.52384 4.54446 -0.437418 0.243022 0.414897
11.36360 12.22051 4.54971 -2.620725 -1.954074 -0.323305
19.57190 13.04533 8.04709 -0.260250 0.031761 0.512198
20.92899 13.06690 7.07674 -0.439314 -0.833002 -0.970150
17.73605 12.43110 4.57455 1.632839 2.604035 -3.198725
17.64095 12.26652 9.04476 -0.856025 -0.578205 -1.454450
17.40378 10.54245 8.63305 -0.351289 0.572914 -0.547303
16.27343 11.76057 7.66573 1.787580 -0.302176 1.684500
17.46532 16.51499 6.50986 0.448153 -0.495449 0.008368
17.53703 15.66059 8.04672 0.151812 -0.156649 -0.151137
16.55844 15.03919 6.71635 0.609879 -0.306853 -0.024192
18.95781 15.11275 3.97482 0.091791 0.205676 0.226277
20.38681 16.29157 7.23104 0.028212 0.139278 0.109940
19.02036 8.31520 4.74532 0.153377 0.032386 -0.390896
19.92964 7.92235 7.00721 0.274690 -0.341202 0.003334
15.48172 5.81268 5.64566 0.319814 0.304992 0.076814
16.47612 7.32888 3.97506 -0.014835 0.241352 -0.171352
15.57035 8.37305 8.41381 0.242657 -0.317228 -0.331533
16.08395 5.97228 8.25252 0.159382 0.055668 -0.103562
17.84752 8.69684 9.65101 -0.100556 -1.080480 -0.156155
18.58573 7.17974 9.63956 0.062961 -0.140312 -0.109023
18.49948 5.43322 3.89532 -0.187172 -0.026497 0.176734
18.03993 4.42614 5.15327 -0.089531 0.123416 -0.028775
-----------------------------------------------------------------------------------
total drift: -0.008971 0.021390 0.001222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -374.1958464788 eV
energy without entropy= -374.2218178192 energy(sigma->0) = -374.20450359
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.515 0.014 2.202
2 0.670 1.498 0.017 2.185
3 0.672 1.509 0.017 2.198
4 0.670 1.450 0.014 2.133
5 0.661 1.418 0.014 2.093
6 0.668 1.458 0.016 2.142
7 0.674 0.966 0.328 1.968
8 0.675 0.975 0.326 1.976
9 0.658 0.936 0.302 1.896
10 0.674 0.828 0.153 1.655
11 0.684 1.011 0.253 1.947
12 0.659 0.913 0.313 1.885
13 0.665 0.886 0.273 1.825
14 0.674 0.947 0.254 1.875
15 0.678 0.953 0.214 1.846
16 0.678 0.974 0.236 1.888
17 1.243 2.948 0.010 4.202
18 1.254 2.955 0.008 4.216
19 1.242 2.956 0.010 4.208
20 1.246 2.946 0.011 4.203
21 1.247 2.948 0.012 4.207
22 1.239 2.976 0.005 4.220
23 1.237 2.954 0.009 4.200
24 1.248 2.925 0.011 4.183
25 0.982 2.172 0.007 3.161
26 0.967 2.240 0.014 3.222
27 1.043 1.952 0.010 3.006
28 0.974 2.165 0.006 3.144
29 0.961 2.234 0.013 3.209
30 0.964 2.218 0.014 3.196
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 0.162
36 0.161 0.002 0.000 0.163
37 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.164
42 0.118 0.001 0.000 0.119
43 0.144 0.001 0.000 0.144
44 0.144 0.001 0.000 0.145
45 0.128 0.000 0.000 0.128
46 0.158 0.001 0.000 0.159
47 0.154 0.001 0.000 0.154
48 0.162 0.004 0.000 0.166
49 0.162 0.004 0.000 0.167
50 0.154 0.004 0.000 0.158
51 0.101 0.001 0.000 0.102
52 0.162 0.002 0.000 0.165
53 0.153 0.002 0.000 0.155
54 0.176 0.008 0.001 0.185
55 0.151 0.002 0.000 0.153
56 0.159 0.002 0.000 0.161
57 0.144 0.002 0.000 0.145
58 0.158 0.002 0.000 0.160
59 0.161 0.002 0.000 0.163
60 0.158 0.002 0.000 0.161
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.154 0.001 0.000 0.155
64 0.155 0.001 0.000 0.156
65 0.148 0.001 0.000 0.149
66 0.153 0.001 0.000 0.153
67 0.149 0.001 0.000 0.149
68 0.150 0.001 0.000 0.151
69 0.154 0.004 0.000 0.158
70 0.162 0.004 0.000 0.166
71 0.159 0.004 0.000 0.163
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.03 54.93 2.89 90.85
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 712.924
User time (sec): 642.725
System time (sec): 70.198
Elapsed time (sec): 714.259
Maximum memory used (kb): 1293056.
Average memory used (kb): N/A
Minor page faults: 390194
Major page faults: 0
Voluntary context switches: 12057