iterations/neb0_image04_iter24_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 02:05:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.640 0.600 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.67
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.359 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.621 0.606 0.299- 70 1.02 69 1.02 16 1.72
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.582 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.457 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.264- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.610 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 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)
0.354796860 0.545412280 0.422449940
0.367415510 0.436388270 0.568902960
0.458923890 0.530406940 0.411822910
0.587202980 0.337316020 0.309411820
0.523331660 0.378965180 0.463205350
0.510316500 0.237601730 0.267976980
0.335740500 0.512303720 0.533494110
0.409896230 0.587858900 0.418177260
0.230514830 0.495898120 0.556101920
0.174857190 0.412969820 0.679473530
0.226439130 0.347210750 0.523583490
0.582526540 0.370624120 0.426496670
0.571210180 0.248254370 0.291538190
0.648737080 0.490664830 0.460109540
0.639761850 0.599529540 0.597593160
0.609262760 0.625414260 0.408286750
0.339068050 0.572574550 0.608754290
0.282849130 0.490242420 0.525502460
0.411627410 0.632000450 0.513470200
0.410278590 0.638845140 0.330411990
0.611263350 0.321688750 0.494460420
0.604993240 0.445826000 0.431397530
0.586484950 0.209569180 0.385770650
0.600903190 0.211383460 0.211585120
0.210857970 0.417237710 0.587563410
0.227691530 0.359475170 0.409939170
0.127319080 0.461251140 0.672378880
0.633177430 0.571737650 0.487076180
0.620518200 0.605890320 0.298600230
0.692464040 0.619384890 0.634186160
0.354398040 0.504975510 0.372410920
0.329820300 0.582492450 0.400427760
0.362790480 0.604751760 0.595657860
0.364078270 0.395385890 0.520431310
0.354749650 0.418343770 0.633411150
0.403125860 0.447394630 0.577158390
0.490796080 0.557819100 0.411251740
0.457474750 0.499630630 0.351010610
0.459710180 0.496404910 0.469408260
0.436873130 0.661337510 0.523588110
0.438678450 0.647277860 0.301771480
0.224768050 0.541635850 0.634064990
0.205033090 0.522571550 0.478385240
0.162007260 0.341257300 0.687673430
0.197917660 0.437375750 0.761331180
0.272386640 0.325572180 0.548486210
0.193305560 0.293822010 0.543963230
0.254095410 0.383616010 0.382135280
0.199202700 0.370345140 0.376042830
0.127168050 0.508876150 0.695983260
0.104676770 0.455321390 0.622526630
0.567754770 0.369086590 0.263500020
0.622522800 0.342447130 0.289788550
0.609520890 0.274531990 0.476959890
0.504402360 0.411784430 0.418224100
0.521968670 0.400813540 0.530488430
0.506455700 0.330140630 0.465582980
0.501046270 0.184471510 0.263338440
0.501024200 0.261723130 0.204602310
0.489889260 0.260430660 0.320763900
0.589261700 0.161220660 0.383467270
0.587689060 0.207241680 0.152847240
0.670766670 0.461951360 0.540733780
0.680420460 0.490320350 0.383397850
0.612172250 0.661513980 0.603959810
0.623335430 0.546404980 0.659013720
0.559525840 0.624752520 0.415694890
0.626299850 0.694256840 0.425976790
0.603939190 0.567741320 0.268304870
0.651993960 0.609706220 0.274247930
0.713858210 0.582081000 0.651650940
0.709498190 0.658372820 0.606701440
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)
0.35479686 0.54541228 0.42244994
0.36741551 0.43638827 0.56890296
0.45892389 0.53040694 0.41182291
0.58720298 0.33731602 0.30941182
0.52333166 0.37896518 0.46320535
0.51031650 0.23760173 0.26797698
0.33574050 0.51230372 0.53349411
0.40989623 0.58785890 0.41817726
0.23051483 0.49589812 0.55610192
0.17485719 0.41296982 0.67947353
0.22643913 0.34721075 0.52358349
0.58252654 0.37062412 0.42649667
0.57121018 0.24825437 0.29153819
0.64873708 0.49066483 0.46010954
0.63976185 0.59952954 0.59759316
0.60926276 0.62541426 0.40828675
0.33906805 0.57257455 0.60875429
0.28284913 0.49024242 0.52550246
0.41162741 0.63200045 0.51347020
0.41027859 0.63884514 0.33041199
0.61126335 0.32168875 0.49446042
0.60499324 0.44582600 0.43139753
0.58648495 0.20956918 0.38577065
0.60090319 0.21138346 0.21158512
0.21085797 0.41723771 0.58756341
0.22769153 0.35947517 0.40993917
0.12731908 0.46125114 0.67237888
0.63317743 0.57173765 0.48707618
0.62051820 0.60589032 0.29860023
0.69246404 0.61938489 0.63418616
0.35439804 0.50497551 0.37241092
0.32982030 0.58249245 0.40042776
0.36279048 0.60475176 0.59565786
0.36407827 0.39538589 0.52043131
0.35474965 0.41834377 0.63341115
0.40312586 0.44739463 0.57715839
0.49079608 0.55781910 0.41125174
0.45747475 0.49963063 0.35101061
0.45971018 0.49640491 0.46940826
0.43687313 0.66133751 0.52358811
0.43867845 0.64727786 0.30177148
0.22476805 0.54163585 0.63406499
0.20503309 0.52257155 0.47838524
0.16200726 0.34125730 0.68767343
0.19791766 0.43737575 0.76133118
0.27238664 0.32557218 0.54848621
0.19330556 0.29382201 0.54396323
0.25409541 0.38361601 0.38213528
0.19920270 0.37034514 0.37604283
0.12716805 0.50887615 0.69598326
0.10467677 0.45532139 0.62252663
0.56775477 0.36908659 0.26350002
0.62252280 0.34244713 0.28978855
0.60952089 0.27453199 0.47695989
0.50440236 0.41178443 0.41822410
0.52196867 0.40081354 0.53048843
0.50645570 0.33014063 0.46558298
0.50104627 0.18447151 0.26333844
0.50102420 0.26172313 0.20460231
0.48988926 0.26043066 0.32076390
0.58926170 0.16122066 0.38346727
0.58768906 0.20724168 0.15284724
0.67076667 0.46195136 0.54073378
0.68042046 0.49032035 0.38339785
0.61217225 0.66151398 0.60395981
0.62333543 0.54640498 0.65901372
0.55952584 0.62475252 0.41569489
0.62629985 0.69425684 0.42597679
0.60393919 0.56774132 0.26830487
0.65199396 0.60970622 0.27424793
0.71385821 0.58208100 0.65165094
0.70949819 0.65837282 0.60670144
position of ions in cartesian coordinates (Angst):
10.64390580 10.90824560 6.33674910
11.02246530 8.72776540 8.53354440
13.76771670 10.60813880 6.17734365
17.61608940 6.74632040 4.64117730
15.69994980 7.57930360 6.94808025
15.30949500 4.75203460 4.01965470
10.07221500 10.24607440 8.00241165
12.29688690 11.75717800 6.27265890
6.91544490 9.91796240 8.34152880
5.24571570 8.25939640 10.19210295
6.79317390 6.94421500 7.85375235
17.47579620 7.41248240 6.39745005
17.13630540 4.96508740 4.37307285
19.46211240 9.81329660 6.90164310
19.19285550 11.99059080 8.96389740
18.27788280 12.50828520 6.12430125
10.17204150 11.45149100 9.13131435
8.48547390 9.80484840 7.88253690
12.34882230 12.64000900 7.70205300
12.30835770 12.77690280 4.95617985
18.33790050 6.43377500 7.41690630
18.14979720 8.91652000 6.47096295
17.59454850 4.19138360 5.78655975
18.02709570 4.22766920 3.17377680
6.32573910 8.34475420 8.81345115
6.83074590 7.18950340 6.14908755
3.81957240 9.22502280 10.08568320
18.99532290 11.43475300 7.30614270
18.61554600 12.11780640 4.47900345
20.77392120 12.38769780 9.51279240
10.63194120 10.09951020 5.58616380
9.89460900 11.64984900 6.00641640
10.88371440 12.09503520 8.93486790
10.92234810 7.90771780 7.80646965
10.64248950 8.36687540 9.50116725
12.09377580 8.94789260 8.65737585
14.72388240 11.15638200 6.16877610
13.72424250 9.99261260 5.26515915
13.79130540 9.92809820 7.04112390
13.10619390 13.22675020 7.85382165
13.16035350 12.94555720 4.52657220
6.74304150 10.83271700 9.51097485
6.15099270 10.45143100 7.17577860
4.86021780 6.82514600 10.31510145
5.93752980 8.74751500 11.41996770
8.17159920 6.51144360 8.22729315
5.79916680 5.87644020 8.15944845
7.62286230 7.67232020 5.73202920
5.97608100 7.40690280 5.64064245
3.81504150 10.17752300 10.43974890
3.14030310 9.10642780 9.33789945
17.03264310 7.38173180 3.95250030
18.67568400 6.84894260 4.34682825
18.28562670 5.49063980 7.15439835
15.13207080 8.23568860 6.27336150
15.65906010 8.01627080 7.95732645
15.19367100 6.60281260 6.98374470
15.03138810 3.68943020 3.95007660
15.03072600 5.23446260 3.06903465
14.69667780 5.20861320 4.81145850
17.67785100 3.22441320 5.75200905
17.63067180 4.14483360 2.29270860
20.12300010 9.23902720 8.11100670
20.41261380 9.80640700 5.75096775
18.36516750 13.23027960 9.05939715
18.70006290 10.92809960 9.88520580
16.78577520 12.49505040 6.23542335
18.78899550 13.88513680 6.38965185
18.11817570 11.35482640 4.02457305
19.55981880 12.19412440 4.11371895
21.41574630 11.64162000 9.77476410
21.28494570 13.16745640 9.10052160
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2379
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1618864E+04 (-0.4228053E+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 = 14852.43955580
-Hartree energ DENC = -20370.53086551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75546655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01918837
eigenvalues EBANDS = -932.63125474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.86366592 eV
energy without entropy = 1618.88285429 energy(sigma->0) = 1618.87006204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320889E+04 (-0.1241968E+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 = 14852.43955580
-Hartree energ DENC = -20370.53086551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75546655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04708469
eigenvalues EBANDS = -2253.58616930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.97502441 eV
energy without entropy = 297.92793972 energy(sigma->0) = 297.95932951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520935E+03 (-0.6485031E+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 = 14852.43955580
-Hartree energ DENC = -20370.53086551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75546655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01926061
eigenvalues EBANDS = -2905.65184460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11847497 eV
energy without entropy = -354.13773558 energy(sigma->0) = -354.12489517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7913441E+02 (-0.7879330E+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 = 14852.43955580
-Hartree energ DENC = -20370.53086551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75546655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032835
eigenvalues EBANDS = -2984.79732341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25288603 eV
energy without entropy = -433.28321439 energy(sigma->0) = -433.26299548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1843989E+01 (-0.1841748E+01)
number of electron 184.0000000 magnetization
augmentation part 8.2934166 magnetization
Broyden mixing:
rms(total) = 0.42660E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -20370.53086551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75546655
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03053143
eigenvalues EBANDS = -2986.64151566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09687520 eV
energy without entropy = -435.12740663 energy(sigma->0) = -435.10705234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603460E+02 (-0.1504781E+02)
number of electron 183.9999997 magnetization
augmentation part 6.3961104 magnetization
Broyden mixing:
rms(total) = 0.20841E+01 rms(broyden)= 0.20833E+01
rms(prec ) = 0.21220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -20797.27789636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10602083
PAW double counting = 10128.45550842 -9982.96994302
entropy T*S EENTRO = 0.04512161
eigenvalues EBANDS = -2534.10234359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06227071 eV
energy without entropy = -389.10739232 energy(sigma->0) = -389.07731125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3490878E+01 (-0.1259531E+01)
number of electron 183.9999996 magnetization
augmentation part 6.1003075 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -20937.35944176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30922899
PAW double counting = 15035.76987120 -14891.00340761
entropy T*S EENTRO = 0.04779113
eigenvalues EBANDS = -2398.01669601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57139267 eV
energy without entropy = -385.61918380 energy(sigma->0) = -385.58732305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428103E+01 (-0.2696702E+00)
number of electron 183.9999996 magnetization
augmentation part 6.1979301 magnetization
Broyden mixing:
rms(total) = 0.43083E+00 rms(broyden)= 0.43077E+00
rms(prec ) = 0.44930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2608 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21007.41486175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27358029
PAW double counting = 17256.21603374 -17111.65859751
entropy T*S EENTRO = 0.01730815
eigenvalues EBANDS = -2330.25801357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14328925 eV
energy without entropy = -384.16059740 energy(sigma->0) = -384.14905863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5771652E+00 (-0.6193312E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1688065 magnetization
Broyden mixing:
rms(total) = 0.10606E+00 rms(broyden)= 0.10595E+00
rms(prec ) = 0.12561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
2.2652 1.0395 1.0395 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21087.49882791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44926907
PAW double counting = 18928.55663360 -18784.30181897
entropy T*S EENTRO = 0.03730895
eigenvalues EBANDS = -2253.48995020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56612406 eV
energy without entropy = -383.60343301 energy(sigma->0) = -383.57856038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4200251E-01 (-0.4721960E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1552061 magnetization
Broyden mixing:
rms(total) = 0.11877E+00 rms(broyden)= 0.11848E+00
rms(prec ) = 0.13597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
2.2718 1.3014 1.0133 1.0133 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21110.46516930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07782513
PAW double counting = 19004.62480573 -18860.32070038
entropy T*S EENTRO = 0.03873727
eigenvalues EBANDS = -2231.16088140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52412155 eV
energy without entropy = -383.56285882 energy(sigma->0) = -383.53703398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2948328E-01 (-0.1727567E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1544538 magnetization
Broyden mixing:
rms(total) = 0.75481E-01 rms(broyden)= 0.75215E-01
rms(prec ) = 0.88930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.2749 1.3052 0.9558 0.9558 0.7179 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21114.76435278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16793394
PAW double counting = 19011.01409359 -18866.69277944
entropy T*S EENTRO = 0.04528709
eigenvalues EBANDS = -2226.94608206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49463827 eV
energy without entropy = -383.53992536 energy(sigma->0) = -383.50973397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8343729E-02 (-0.5969964E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1540778 magnetization
Broyden mixing:
rms(total) = 0.56708E-01 rms(broyden)= 0.56617E-01
rms(prec ) = 0.71131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
2.0895 2.0895 1.0961 1.0961 0.6791 0.6791 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21121.37629616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29617277
PAW double counting = 19013.24867038 -18868.90243905
entropy T*S EENTRO = 0.04538903
eigenvalues EBANDS = -2220.47905290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48629454 eV
energy without entropy = -383.53168357 energy(sigma->0) = -383.50142422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1430464E-01 (-0.1030082E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1549325 magnetization
Broyden mixing:
rms(total) = 0.60273E-01 rms(broyden)= 0.60046E-01
rms(prec ) = 0.70766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.3209 2.3209 1.1325 1.1325 0.8430 0.8430 0.3756 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21139.37939273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59214753
PAW double counting = 18979.21863463 -18834.80302859
entropy T*S EENTRO = 0.04742051
eigenvalues EBANDS = -2202.82903264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47198990 eV
energy without entropy = -383.51941041 energy(sigma->0) = -383.48779673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8542279E-02 (-0.5856514E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1531786 magnetization
Broyden mixing:
rms(total) = 0.24496E-01 rms(broyden)= 0.24262E-01
rms(prec ) = 0.34419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.6640 2.6640 1.0629 1.0629 0.9154 0.9154 0.5856 0.4824 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21150.80439348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80817012
PAW double counting = 18980.85692203 -18836.41978315
entropy T*S EENTRO = 0.04897172
eigenvalues EBANDS = -2191.63459625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46344762 eV
energy without entropy = -383.51241933 energy(sigma->0) = -383.47977152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1788421E-02 (-0.9372587E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1510246 magnetization
Broyden mixing:
rms(total) = 0.21040E-01 rms(broyden)= 0.21007E-01
rms(prec ) = 0.27980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
2.9453 2.5769 1.0270 1.0270 1.1494 1.1494 1.0124 0.4750 0.4750 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21162.31752723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99367026
PAW double counting = 18968.03825653 -18823.58116580
entropy T*S EENTRO = 0.05080836
eigenvalues EBANDS = -2180.33053955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46523604 eV
energy without entropy = -383.51604440 energy(sigma->0) = -383.48217216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.8420113E-02 (-0.4559573E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1495399 magnetization
Broyden mixing:
rms(total) = 0.14652E-01 rms(broyden)= 0.14626E-01
rms(prec ) = 0.20240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
3.3302 2.5679 1.6733 1.3663 0.9992 0.9992 0.9690 0.9690 0.4780 0.4780
0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21169.35599265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05932302
PAW double counting = 18955.90447936 -18811.44178785
entropy T*S EENTRO = 0.05144774
eigenvalues EBANDS = -2173.37238717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47365615 eV
energy without entropy = -383.52510389 energy(sigma->0) = -383.49080540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1462825E-01 (-0.6125480E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1490701 magnetization
Broyden mixing:
rms(total) = 0.13702E-01 rms(broyden)= 0.13677E-01
rms(prec ) = 0.16467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
3.4746 2.5551 1.5083 1.5083 1.0843 1.0843 0.9772 0.8289 0.8289 0.4770
0.4770 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21179.04481885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13538547
PAW double counting = 18940.92489576 -18796.45801028
entropy T*S EENTRO = 0.05123433
eigenvalues EBANDS = -2163.77823223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48828440 eV
energy without entropy = -383.53951874 energy(sigma->0) = -383.50536252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2120464E-02 (-0.4299760E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1489233 magnetization
Broyden mixing:
rms(total) = 0.90938E-02 rms(broyden)= 0.90702E-02
rms(prec ) = 0.11904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
3.9787 2.5372 1.8263 1.2994 0.9447 0.9447 1.0553 1.0553 0.9657 0.4784
0.4784 0.3334 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21180.18020419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14339639
PAW double counting = 18939.28076078 -18794.81301521
entropy T*S EENTRO = 0.05175335
eigenvalues EBANDS = -2162.65435738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49040487 eV
energy without entropy = -383.54215822 energy(sigma->0) = -383.50765598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6189070E-02 (-0.1261692E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1484724 magnetization
Broyden mixing:
rms(total) = 0.67533E-02 rms(broyden)= 0.67493E-02
rms(prec ) = 0.86505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
4.7375 2.5270 2.3454 1.3092 1.3092 1.1226 1.0779 1.0779 0.8047 0.8047
0.4818 0.4818 0.5538 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21183.91656693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16897618
PAW double counting = 18936.79207159 -18792.32338809
entropy T*S EENTRO = 0.05165636
eigenvalues EBANDS = -2158.95060445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49659394 eV
energy without entropy = -383.54825030 energy(sigma->0) = -383.51381272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8516016E-02 (-0.1126961E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1482641 magnetization
Broyden mixing:
rms(total) = 0.66012E-02 rms(broyden)= 0.65929E-02
rms(prec ) = 0.77071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
5.5348 2.5863 2.3110 1.5141 1.3888 1.3888 1.0194 1.0194 0.9080 0.9080
0.6217 0.6217 0.4833 0.4833 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21187.33900513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18304576
PAW double counting = 18937.54369343 -18793.07389525
entropy T*S EENTRO = 0.05160068
eigenvalues EBANDS = -2155.55181084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50510995 eV
energy without entropy = -383.55671063 energy(sigma->0) = -383.52231018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6828761E-02 (-0.6757618E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1485946 magnetization
Broyden mixing:
rms(total) = 0.35539E-02 rms(broyden)= 0.35466E-02
rms(prec ) = 0.41865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
5.9173 2.5162 2.4442 1.4123 1.4123 1.4387 1.0941 1.0941 0.9366 0.9366
0.7461 0.6808 0.6808 0.4830 0.4830 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21189.03509644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17765799
PAW double counting = 18938.97896689 -18794.50644569
entropy T*S EENTRO = 0.05177888
eigenvalues EBANDS = -2153.86006174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51193872 eV
energy without entropy = -383.56371759 energy(sigma->0) = -383.52919834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2197210E-02 (-0.1368599E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1486311 magnetization
Broyden mixing:
rms(total) = 0.23267E-02 rms(broyden)= 0.23231E-02
rms(prec ) = 0.29066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
6.7502 2.9898 2.2402 2.2402 1.2442 1.2442 1.1899 1.1899 0.9101 0.9101
0.9295 0.9295 0.6550 0.6550 0.4831 0.4831 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21189.49129089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17668147
PAW double counting = 18939.58894028 -18795.11588500
entropy T*S EENTRO = 0.05168167
eigenvalues EBANDS = -2153.40552485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51413593 eV
energy without entropy = -383.56581760 energy(sigma->0) = -383.53136315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3612827E-02 (-0.1566181E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1485454 magnetization
Broyden mixing:
rms(total) = 0.17144E-02 rms(broyden)= 0.17098E-02
rms(prec ) = 0.20596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
7.2719 3.4444 2.2786 2.1044 1.4371 1.4371 1.2645 1.2645 0.9792 0.9792
0.8482 0.8482 0.8617 0.6361 0.6361 0.3333 0.4832 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.02359625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17113417
PAW double counting = 18941.46162840 -18796.98853188
entropy T*S EENTRO = 0.05182444
eigenvalues EBANDS = -2152.87146903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51774875 eV
energy without entropy = -383.56957320 energy(sigma->0) = -383.53502357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1815507E-02 (-0.8307431E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1483893 magnetization
Broyden mixing:
rms(total) = 0.10288E-02 rms(broyden)= 0.10258E-02
rms(prec ) = 0.12552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
7.5273 3.8089 2.2565 2.2565 1.5812 1.5812 1.1520 1.1520 0.9869 0.9869
0.8747 0.8747 0.9139 0.9139 0.6363 0.6363 0.3333 0.4832 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.29681858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16905809
PAW double counting = 18942.33970412 -18797.86704591
entropy T*S EENTRO = 0.05173785
eigenvalues EBANDS = -2152.59746123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51956426 eV
energy without entropy = -383.57130211 energy(sigma->0) = -383.53681021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9221886E-03 (-0.3208464E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1483823 magnetization
Broyden mixing:
rms(total) = 0.88432E-03 rms(broyden)= 0.88250E-03
rms(prec ) = 0.10468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
7.9827 4.4376 2.4827 2.4827 1.7053 1.4659 1.2470 1.2470 1.2757 1.0114
1.0114 0.8474 0.8474 0.8501 0.8501 0.3333 0.4833 0.4833 0.6341 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.33440167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16672846
PAW double counting = 18942.23463638 -18797.76207793
entropy T*S EENTRO = 0.05179921
eigenvalues EBANDS = -2152.55843229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52048645 eV
energy without entropy = -383.57228566 energy(sigma->0) = -383.53775285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7765451E-03 (-0.4470922E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1484108 magnetization
Broyden mixing:
rms(total) = 0.60792E-03 rms(broyden)= 0.60656E-03
rms(prec ) = 0.67060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
8.1723 4.5016 2.4005 2.4005 1.9244 1.3235 1.3235 1.4188 1.2138 1.0097
1.0097 0.9495 0.9495 0.8341 0.8341 0.3333 0.4833 0.4833 0.6458 0.6458
0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.39704451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16525126
PAW double counting = 18941.73404337 -18797.26145130
entropy T*S EENTRO = 0.05172042
eigenvalues EBANDS = -2152.49504363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52126299 eV
energy without entropy = -383.57298341 energy(sigma->0) = -383.53850313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1203669E-03 (-0.4111892E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1484020 magnetization
Broyden mixing:
rms(total) = 0.50952E-03 rms(broyden)= 0.50933E-03
rms(prec ) = 0.56196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
8.3587 4.7312 2.6747 2.6747 1.8586 1.5197 1.5197 1.4585 1.0658 1.0658
1.0894 1.0253 1.0253 0.8749 0.8749 0.8292 0.3333 0.4833 0.4833 0.6416
0.6416 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.41875361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16559013
PAW double counting = 18941.72886499 -18797.25632188
entropy T*S EENTRO = 0.05172648
eigenvalues EBANDS = -2152.47375087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52138336 eV
energy without entropy = -383.57310985 energy(sigma->0) = -383.53862552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1798338E-03 (-0.7338044E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1483923 magnetization
Broyden mixing:
rms(total) = 0.25485E-03 rms(broyden)= 0.25427E-03
rms(prec ) = 0.29724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
8.6050 5.2807 2.9748 2.5075 1.7171 1.7171 1.7364 1.1247 1.1247 1.2512
1.2512 1.0087 1.0087 0.8873 0.8873 0.3333 0.4833 0.4833 0.7900 0.7900
0.6407 0.6407 0.7288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.42146874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16532536
PAW double counting = 18941.34408968 -18796.87157116
entropy T*S EENTRO = 0.05175129
eigenvalues EBANDS = -2152.47095103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52156320 eV
energy without entropy = -383.57331449 energy(sigma->0) = -383.53881363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6019114E-04 (-0.2839549E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1483787 magnetization
Broyden mixing:
rms(total) = 0.17915E-03 rms(broyden)= 0.17902E-03
rms(prec ) = 0.21215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
8.6590 5.3678 2.9467 2.5329 2.0430 2.0430 1.3677 1.3677 1.0525 1.0525
1.1696 1.0836 1.0836 0.9809 0.9809 0.8543 0.8543 0.3333 0.4833 0.4833
0.6424 0.6424 0.7243 0.7243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.42440694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16538590
PAW double counting = 18941.50227408 -18797.02974678
entropy T*S EENTRO = 0.05175211
eigenvalues EBANDS = -2152.46814315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52162339 eV
energy without entropy = -383.57337549 energy(sigma->0) = -383.53887409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3855625E-04 (-0.1116264E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1483707 magnetization
Broyden mixing:
rms(total) = 0.11325E-03 rms(broyden)= 0.11300E-03
rms(prec ) = 0.13804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
8.7788 5.6360 3.2035 2.5433 2.0657 2.0657 1.5197 1.5197 1.1459 1.1459
1.2589 1.2589 0.9391 0.9391 1.0157 0.8708 0.8708 0.9115 0.9115 0.3333
0.4833 0.4833 0.6415 0.6415 0.7049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.42266606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16532446
PAW double counting = 18941.58226635 -18797.10970633
entropy T*S EENTRO = 0.05175159
eigenvalues EBANDS = -2152.46989334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52166194 eV
energy without entropy = -383.57341353 energy(sigma->0) = -383.53891247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3737105E-04 (-0.1461729E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1483732 magnetization
Broyden mixing:
rms(total) = 0.10894E-03 rms(broyden)= 0.10867E-03
rms(prec ) = 0.12402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
8.8191 5.7206 3.2885 2.3217 2.0961 1.9979 1.9979 1.3889 1.3889 1.1294
1.1294 1.0725 1.0725 1.1010 1.0309 1.0309 0.8846 0.8846 0.3333 0.4833
0.4833 0.8406 0.8406 0.6417 0.6417 0.7421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.42410980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16530905
PAW double counting = 18941.51762523 -18797.04504287
entropy T*S EENTRO = 0.05174432
eigenvalues EBANDS = -2152.46848663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52169931 eV
energy without entropy = -383.57344363 energy(sigma->0) = -383.53894742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1250998E-04 (-0.4224335E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1483749 magnetization
Broyden mixing:
rms(total) = 0.75426E-04 rms(broyden)= 0.75385E-04
rms(prec ) = 0.87085E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
8.8708 6.1621 3.9654 2.6807 2.4265 1.9740 1.9740 1.4015 1.4015 1.1814
1.1814 1.2192 1.2192 1.0762 0.9992 0.9992 0.9053 0.9053 0.8671 0.8671
0.3333 0.4833 0.4833 0.6416 0.6416 0.7393 0.7393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.42246430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16528762
PAW double counting = 18941.54615535 -18797.07356456
entropy T*S EENTRO = 0.05174377
eigenvalues EBANDS = -2152.47013110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52171182 eV
energy without entropy = -383.57345560 energy(sigma->0) = -383.53895975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1074775E-04 (-0.4484439E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1483703 magnetization
Broyden mixing:
rms(total) = 0.47303E-04 rms(broyden)= 0.47206E-04
rms(prec ) = 0.52750E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
8.9305 6.4182 4.1204 2.6511 2.5520 1.7991 1.6871 1.6871 1.2287 1.2287
1.1167 1.1167 1.2093 1.2093 1.0878 1.0878 0.9967 0.9967 0.3333 0.8676
0.8676 0.4833 0.4833 0.8290 0.8290 0.6416 0.6416 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.42141453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16528296
PAW double counting = 18941.52286635 -18797.05027801
entropy T*S EENTRO = 0.05174685
eigenvalues EBANDS = -2152.47118760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52172257 eV
energy without entropy = -383.57346942 energy(sigma->0) = -383.53897152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2398208E-05 (-0.1167159E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1483703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.43955580
-Hartree energ DENC = -21190.42079825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16525302
PAW double counting = 18941.51089786 -18797.03830813
entropy T*S EENTRO = 0.05174801
eigenvalues EBANDS = -2152.47177888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52172497 eV
energy without entropy = -383.57347298 energy(sigma->0) = -383.53897431
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5372 3 -57.8855 4 -57.6712 5 -57.5832
6 -58.0166 7 -93.1898 8 -93.4558 9 -93.3340 10 -93.0631
11 -93.0143 12 -93.2032 13 -93.5765 14 -93.2343 15 -93.0337
16 -93.0466 17 -79.4870 18 -79.9505 19 -80.3933 20 -80.1404
21 -79.5320 22 -79.8727 23 -80.4967 24 -80.2710 25 -72.2425
26 -72.4133 27 -72.5618 28 -72.0757 29 -72.3832 30 -72.5346
31 -41.7153 32 -41.6376 33 -43.5478 34 -41.3513 35 -41.2982
36 -41.3770 37 -41.6820 38 -41.7331 39 -41.6669 40 -44.7446
41 -44.5692 42 -40.0880 43 -39.9888 44 -40.0611 45 -40.0571
46 -39.9620 47 -40.0462 48 -43.1182 49 -43.1282 50 -43.2525
51 -43.2612 52 -41.7986 53 -41.7023 54 -43.6015 55 -41.4303
56 -41.3793 57 -41.4445 58 -41.8018 59 -41.8527 60 -41.7875
61 -44.8021 62 -44.7014 63 -40.0233 64 -39.9496 65 -40.0917
66 -40.0431 67 -40.0572 68 -40.0325 69 -43.1250 70 -43.1366
71 -43.2137 72 -43.2164
E-fermi : -5.4095 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0539 2.00000
2 -24.9058 2.00000
3 -24.4880 2.00000
4 -24.4014 2.00000
5 -24.2314 2.00000
6 -24.2214 2.00000
7 -23.7061 2.00000
8 -23.6939 2.00000
9 -20.7429 2.00000
10 -20.7165 2.00000
11 -20.5553 2.00000
12 -20.5441 2.00000
13 -19.7956 2.00000
14 -19.7290 2.00000
15 -17.3094 2.00000
16 -17.2230 2.00000
17 -16.8261 2.00000
18 -16.7271 2.00000
19 -16.4135 2.00000
20 -16.3462 2.00000
21 -13.7572 2.00000
22 -13.7072 2.00000
23 -13.4294 2.00000
24 -13.3308 2.00000
25 -13.0266 2.00000
26 -12.9477 2.00000
27 -12.5255 2.00000
28 -12.4055 2.00000
29 -12.3837 2.00000
30 -12.3643 2.00000
31 -11.7937 2.00000
32 -11.7795 2.00000
33 -11.6595 2.00000
34 -11.6120 2.00000
35 -11.5277 2.00000
36 -11.5231 2.00000
37 -10.6743 2.00000
38 -10.6664 2.00000
39 -10.2912 2.00000
40 -10.2367 2.00000
41 -10.0287 2.00000
42 -9.9767 2.00000
43 -9.8679 2.00000
44 -9.8583 2.00000
45 -9.7939 2.00000
46 -9.7862 2.00000
47 -9.6970 2.00000
48 -9.6246 2.00000
49 -9.4922 2.00000
50 -9.4703 2.00000
51 -9.3933 2.00000
52 -9.3488 2.00000
53 -9.2425 2.00000
54 -9.1977 2.00000
55 -9.1418 2.00000
56 -9.1159 2.00000
57 -8.8426 2.00000
58 -8.8259 2.00000
59 -8.7453 2.00000
60 -8.6659 2.00000
61 -8.6119 2.00000
62 -8.5152 2.00000
63 -8.2938 2.00000
64 -8.2614 2.00000
65 -8.1837 2.00000
66 -8.1686 2.00000
67 -8.0174 2.00000
68 -7.9925 2.00000
69 -7.8390 2.00000
70 -7.7792 2.00000
71 -7.6791 2.00000
72 -7.6046 2.00000
73 -7.4560 2.00000
74 -7.3792 2.00000
75 -7.3042 2.00000
76 -7.2978 2.00000
77 -7.2216 2.00000
78 -7.0911 2.00000
79 -7.0650 2.00000
80 -7.0537 2.00000
81 -6.8789 2.00000
82 -6.8160 2.00000
83 -6.7380 2.00000
84 -6.6249 2.00000
85 -6.3156 2.00000
86 -6.2275 2.00000
87 -6.0448 2.00007
88 -6.0058 2.00021
89 -5.6329 2.06681
90 -5.6313 2.06612
91 -5.5708 1.98345
92 -5.5397 1.88334
93 -0.9165 -0.00000
94 -0.7066 -0.00000
95 -0.5128 -0.00000
96 -0.4884 -0.00000
97 -0.3147 -0.00000
98 -0.2708 -0.00000
99 -0.0983 -0.00000
100 -0.0369 0.00000
101 0.0625 0.00000
102 0.2008 0.00000
103 0.2227 0.00000
104 0.2536 0.00000
105 0.2964 0.00000
106 0.3521 0.00000
107 0.4064 0.00000
108 0.4269 0.00000
109 0.4884 0.00000
110 0.4989 0.00000
111 0.5243 0.00000
112 0.5799 0.00000
113 0.6050 0.00000
114 0.6717 0.00000
115 0.7018 0.00000
116 0.7144 0.00000
117 0.7340 0.00000
118 0.7865 0.00000
119 0.8193 0.00000
120 0.8315 0.00000
121 0.8593 0.00000
122 0.8830 0.00000
123 0.9159 0.00000
124 0.9278 0.00000
125 1.0027 0.00000
126 1.0255 0.00000
127 1.0546 0.00000
128 1.0661 0.00000
129 1.0829 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.078 1.330 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3058.37427 5548.56140 6245.49152 1030.83729 1063.82694 -901.97914
Hartree 5131.39019 7576.24315 8482.78610 802.78862 898.88059 -860.72155
E(xc) -724.07512 -723.59886 -724.10675 0.69786 0.39897 0.01195
Local -10170.01136-15087.67485-16732.92447 -1790.86824 -1949.17928 1775.21457
n-local -63.42030 -63.61599 -66.36721 0.34545 0.67073 1.14455
augment 10.05984 9.32224 11.90424 -2.14717 -0.62493 -0.49792
Kinetic 2734.08506 2717.12192 2758.72649 -41.87277 -14.01238 -13.02029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8346824 -10.8782578 -11.7273240 -0.2189569 -0.0393540 0.1521653
in kB -1.9287869 -1.9365442 -2.0876947 -0.0389786 -0.0070058 0.0270884
external PRESSURE = -1.9843420 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
-----------------------------------------------------------------------------------------------
0.896E+02 -.164E+02 0.116E+03 -.882E+02 0.162E+02 -.113E+03 -.139E+01 0.183E+00 -.337E+01 0.271E-04 0.104E-04 -.785E-05
-.254E+02 0.126E+03 -.783E+02 0.237E+02 -.123E+03 0.775E+02 0.171E+01 -.246E+01 0.784E+00 0.201E-04 -.304E-05 0.106E-03
-.441E+02 0.823E+01 0.437E+02 0.419E+02 -.642E+01 -.433E+02 0.221E+01 -.181E+01 -.390E+00 -.925E-04 0.307E-04 -.126E-04
-.652E+02 -.795E+01 0.123E+03 0.641E+02 0.647E+01 -.120E+03 0.112E+01 0.147E+01 -.326E+01 -.437E-04 -.516E-04 -.273E-04
0.826E+02 0.448E+02 -.658E+02 -.796E+02 -.449E+02 0.649E+02 -.302E+01 0.115E+00 0.832E+00 -.788E-04 -.650E-04 0.681E-04
0.118E+03 0.896E+02 0.727E+02 -.115E+03 -.894E+02 -.719E+02 -.295E+01 -.228E+00 -.837E+00 -.476E-04 0.300E-04 0.324E-05
0.122E+02 0.210E+02 -.248E+01 -.857E+01 -.212E+02 0.243E+01 -.365E+01 0.176E+00 0.445E-01 -.517E-04 -.273E-04 0.443E-04
0.694E+01 -.265E+02 0.583E+02 -.624E+01 0.231E+02 -.591E+02 -.680E+00 0.344E+01 0.844E+00 -.188E-04 0.387E-05 0.135E-04
0.175E+03 -.127E+03 -.125E+02 -.177E+03 0.129E+03 0.131E+02 0.229E+01 -.204E+01 -.593E+00 0.230E-04 -.447E-04 0.752E-04
0.917E+02 0.758E+02 -.134E+03 -.921E+02 -.767E+02 0.137E+03 0.397E+00 0.885E+00 -.222E+01 0.860E-05 0.809E-04 -.555E-04
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0.132E+02 0.521E+02 0.768E+02 -.156E+02 -.501E+02 -.777E+02 0.244E+01 -.201E+01 0.967E+00 -.416E-04 -.103E-04 0.325E-04
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-.155E+02 -.747E+02 -.133E+03 0.143E+02 0.751E+02 0.135E+03 0.908E+00 -.482E+00 -.230E+01 0.986E-04 0.675E-04 0.103E-03
-.106E+02 -.177E+03 0.180E+02 0.993E+01 0.178E+03 -.192E+02 0.721E+00 -.153E+01 0.921E+00 -.877E-04 0.853E-04 0.152E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.155E+01 -.286E+02 0.850E-04 -.539E-04 0.981E-04
0.145E+03 -.337E+01 0.478E+02 -.144E+03 -.662E+01 -.588E+02 -.111E+01 0.998E+01 0.110E+02 0.157E-04 -.765E-05 0.110E-03
-.102E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.291E+02 0.791E+01 -.173E+02 0.490E-04 -.170E-05 0.728E-04
0.810E+02 -.234E+03 0.241E+03 -.117E+03 0.246E+03 -.248E+03 0.355E+02 -.120E+02 0.713E+01 0.107E-04 -.111E-03 0.160E-04
-.223E+03 0.144E+03 -.254E+03 0.242E+03 -.126E+03 0.283E+03 -.181E+02 -.173E+02 -.290E+02 -.231E-04 -.108E-03 0.159E-03
-.931E+02 -.568E+02 0.222E+02 0.807E+02 0.680E+02 -.285E+02 0.124E+02 -.112E+02 0.640E+01 0.145E-04 -.396E-04 0.102E-03
-.953E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.469E+01 -.246E+02 -.251E+02 -.454E-04 -.214E-04 0.137E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.102E+02 -.142E+02 -.531E-04 0.269E-04 -.124E-04
0.130E+03 0.633E+02 -.542E+02 -.129E+03 -.649E+02 0.549E+02 -.299E+00 0.156E+01 -.653E+00 -.920E-04 0.843E-04 0.152E-03
0.103E+03 0.133E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.242E+01 0.154E+02 -.252E+01 -.632E-04 0.172E-03 0.883E-04
0.208E+03 -.305E+02 -.702E+02 -.208E+03 0.209E+02 0.796E+02 -.256E+00 0.964E+01 -.940E+01 0.337E-04 0.569E-04 -.122E-03
-.110E+03 -.961E+02 -.417E+02 0.111E+03 0.969E+02 0.416E+02 -.551E+00 -.856E+00 0.257E+00 0.471E-04 0.278E-04 0.198E-03
-.836E+02 -.127E+03 0.177E+03 0.758E+02 0.141E+03 -.177E+03 0.765E+01 -.132E+02 -.280E+00 0.258E-05 -.702E-04 0.172E-04
-.173E+03 -.931E+02 -.126E+03 0.163E+03 0.970E+02 0.137E+03 0.103E+02 -.385E+01 -.109E+02 0.361E-04 0.370E-04 0.400E-04
0.201E+02 0.432E+02 0.690E+02 -.202E+02 -.470E+02 -.726E+02 0.109E+00 0.384E+01 0.360E+01 0.909E-05 0.592E-05 -.749E-05
0.655E+02 -.537E+02 0.447E+02 -.692E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.127E-04 -.787E-05 0.253E-05
-.389E+02 -.851E+02 -.287E+02 0.447E+02 0.905E+02 0.272E+02 -.581E+01 -.541E+01 0.145E+01 0.226E-04 0.550E-06 0.831E-05
0.268E+01 0.718E+02 0.267E+02 -.316E+01 -.759E+02 -.303E+02 0.483E+00 0.404E+01 0.351E+01 0.708E-05 -.608E-08 0.209E-04
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.184E+01 0.179E+01 -.474E+01 0.471E-05 -.332E-05 0.336E-04
-.528E+02 0.152E+02 -.309E+02 0.581E+02 -.142E+02 0.315E+02 -.522E+01 -.102E+01 -.651E+00 0.591E-05 -.148E-06 0.298E-04
-.507E+02 -.346E+02 0.775E+01 0.554E+02 0.372E+02 -.778E+01 -.470E+01 -.260E+01 0.203E-01 -.129E-04 0.143E-04 0.304E-05
0.113E+01 0.326E+02 0.653E+02 -.132E+01 -.356E+02 -.697E+02 0.181E+00 0.301E+01 0.443E+01 -.211E-04 -.576E-05 -.314E-04
-.797E+01 0.334E+02 -.424E+02 0.812E+01 -.368E+02 0.466E+02 -.169E+00 0.336E+01 -.425E+01 -.173E-04 -.388E-05 0.276E-04
-.727E+02 -.916E+02 -.358E+02 0.791E+02 0.967E+02 0.373E+02 -.638E+01 -.509E+01 -.149E+01 0.118E-05 -.476E-05 0.144E-04
-.728E+02 -.477E+02 0.714E+02 0.801E+02 0.493E+02 -.753E+02 -.718E+01 -.159E+01 0.387E+01 -.897E-05 -.268E-04 0.104E-04
0.299E+02 -.470E+02 -.378E+02 -.302E+02 0.489E+02 0.402E+02 0.308E+00 -.193E+01 -.241E+01 -.378E-05 -.198E-04 0.982E-05
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 -.139E-04 -.371E-05 0.200E-04
0.324E+02 0.506E+02 -.234E+02 -.332E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.287E+00 0.227E-04 0.382E-04 -.101E-04
0.231E+01 -.339E+01 -.554E+02 -.868E+00 0.438E+01 0.580E+02 -.144E+01 -.993E+00 -.256E+01 0.153E-04 0.611E-06 -.164E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.906E+00 -.778E+00 0.131E-04 0.101E-04 0.496E-04
0.396E+02 0.564E+02 -.511E+01 -.417E+02 -.587E+02 0.574E+01 0.205E+01 0.225E+01 -.631E+00 -.522E-05 0.192E-04 0.366E-04
-.349E+02 -.111E+02 0.611E+02 0.406E+02 0.144E+02 -.641E+02 -.565E+01 -.333E+01 0.298E+01 0.550E-04 0.532E-04 -.222E-04
0.835E+02 0.950E+00 0.622E+02 -.895E+02 0.476E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 -.689E-04 0.367E-04 -.225E-04
0.335E+02 -.778E+02 -.369E+02 -.336E+02 0.845E+02 0.396E+02 0.618E-01 -.675E+01 -.261E+01 0.584E-05 -.353E-04 -.342E-04
0.835E+02 0.407E+01 0.469E+02 -.883E+02 -.496E+01 -.521E+02 0.486E+01 0.883E+00 0.524E+01 0.272E-04 0.166E-04 0.784E-05
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.708E+02 0.273E+01 -.306E+01 0.328E+01 -.221E-04 -.296E-06 -.180E-04
-.829E+02 -.480E+01 0.438E+02 0.879E+02 0.532E+01 -.453E+02 -.506E+01 -.516E+00 0.144E+01 -.686E-05 -.947E-05 -.274E-05
-.311E+02 0.101E+03 -.196E+02 0.309E+02 -.109E+03 0.176E+02 0.302E+00 0.779E+01 0.199E+01 -.563E-05 -.429E-06 0.258E-04
0.392E+02 -.174E+02 0.300E+02 -.420E+02 0.206E+02 -.332E+02 0.281E+01 -.324E+01 0.327E+01 -.327E-04 0.436E-05 -.833E-05
0.135E+02 -.899E+01 -.741E+02 -.137E+02 0.111E+02 0.791E+02 0.211E+00 -.213E+01 -.494E+01 -.221E-04 -.383E-05 0.483E-04
0.452E+02 0.615E+02 -.201E+02 -.477E+02 -.663E+02 0.204E+02 0.250E+01 0.474E+01 -.227E+00 -.224E-04 -.257E-04 0.221E-04
0.372E+02 0.758E+02 0.158E+02 -.386E+02 -.809E+02 -.162E+02 0.141E+01 0.518E+01 0.339E+00 0.495E-05 0.368E-04 0.816E-05
0.362E+02 -.761E+01 0.678E+02 -.377E+02 0.994E+01 -.723E+02 0.142E+01 -.233E+01 0.459E+01 -.468E-05 0.907E-05 0.120E-04
0.581E+02 0.319E+01 -.240E+02 -.612E+02 -.970E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.494E-06 0.117E-05 -.611E-05
-.219E+02 0.126E+03 -.136E+02 0.227E+02 -.135E+03 0.135E+02 -.799E+00 0.824E+01 0.969E-01 -.743E-05 0.280E-04 0.248E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.310E+02 -.118E+03 0.317E+01 0.829E+00 0.762E+01 -.877E-05 0.923E-05 0.457E-05
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 0.158E-04 -.271E-05 0.135E-04
-.693E+02 0.204E+01 0.334E+02 0.713E+02 -.206E+01 -.358E+02 -.196E+01 0.112E-01 0.237E+01 0.224E-04 -.972E-05 0.150E-04
0.114E+02 -.512E+02 -.263E+02 -.131E+02 0.538E+02 0.266E+02 0.170E+01 -.254E+01 -.253E+00 0.474E-06 0.191E-05 0.104E-04
0.159E+01 0.143E+02 -.519E+02 -.261E+01 -.165E+02 0.538E+02 0.105E+01 0.220E+01 -.193E+01 -.441E-06 0.836E-05 0.727E-05
0.251E+02 -.339E+02 0.143E+01 -.281E+02 0.339E+02 -.119E+01 0.298E+01 0.654E-02 -.223E+00 -.323E-04 0.120E-04 0.264E-04
-.230E+02 -.643E+02 0.814E+00 0.240E+02 0.672E+02 -.272E+00 -.103E+01 -.285E+01 -.518E+00 -.774E-05 0.108E-04 0.343E-04
0.198E+02 0.327E+02 0.661E+02 -.233E+02 -.380E+02 -.693E+02 0.356E+01 0.530E+01 0.325E+01 -.528E-04 -.585E-04 -.437E-04
-.893E+02 -.250E+02 0.535E+02 0.961E+02 0.256E+02 -.562E+02 -.669E+01 -.629E+00 0.266E+01 0.620E-04 -.470E-06 -.221E-04
-.783E+02 0.418E+02 -.375E+02 0.827E+02 -.470E+02 0.395E+02 -.450E+01 0.524E+01 -.195E+01 -.401E-04 0.536E-04 -.270E-04
-.672E+02 -.724E+02 0.139E+02 0.708E+02 0.779E+02 -.167E+02 -.356E+01 -.552E+01 0.280E+01 -.337E-04 -.596E-04 0.305E-04
-----------------------------------------------------------------------------------------------
-.421E+02 0.221E+02 0.920E+02 0.313E-12 -.313E-12 0.817E-13 0.421E+02 -.221E+02 -.920E+02 -.370E-03 0.124E-03 0.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64391 10.90825 6.33675 -0.016249 0.001766 0.005240
11.02247 8.72777 8.53354 -0.001337 0.000838 0.000142
13.76772 10.60814 6.17734 -0.006801 0.007888 0.008944
17.61609 6.74632 4.64118 0.000093 -0.009891 -0.002349
15.69995 7.57930 6.94808 -0.004459 -0.007132 -0.025438
15.30950 4.75203 4.01965 0.000646 0.000439 0.001702
10.07221 10.24607 8.00241 0.026239 0.015735 -0.004870
12.29689 11.75718 6.27266 0.018620 0.028110 -0.013381
6.91544 9.91796 8.34153 0.011542 0.035877 -0.011062
5.24572 8.25940 10.19210 0.004531 -0.011201 0.019170
6.79317 6.94422 7.85375 0.010974 -0.023203 0.002852
17.47580 7.41248 6.39745 0.010786 0.015153 0.002834
17.13631 4.96509 4.37307 0.002208 0.020688 0.002524
19.46211 9.81330 6.90164 -0.025843 0.035052 -0.037298
19.19286 11.99059 8.96390 -0.235862 -0.104825 -0.122675
18.27788 12.50829 6.12430 0.075519 -0.017084 -0.241739
10.17204 11.45149 9.13131 -0.037650 -0.037146 0.004870
8.48547 9.80485 7.88254 -0.011447 -0.008586 0.003525
12.34882 12.64001 7.70205 -0.025467 0.000473 -0.008075
12.30836 12.77690 4.95618 -0.055647 0.000191 0.044875
18.33790 6.43377 7.41691 0.020407 -0.047738 -0.015834
18.14980 8.91652 6.47096 0.004102 -0.016060 0.017207
17.59455 4.19138 5.78656 0.004495 -0.023610 0.002200
18.02710 4.22767 3.17378 -0.003887 -0.009666 -0.037738
6.32574 8.34475 8.81345 -0.005849 -0.004971 -0.004064
6.83075 7.18950 6.14909 -0.033321 0.000735 0.002523
3.81957 9.22502 10.08568 -0.006903 -0.012012 -0.017739
18.99532 11.43475 7.30614 0.072448 0.008824 0.173766
18.61555 12.11781 4.47900 -0.170686 -0.001891 0.099396
20.77392 12.38770 9.51279 0.175289 0.055436 -0.011679
10.63194 10.09951 5.58616 0.005072 0.005313 -0.000374
9.89461 11.64985 6.00642 -0.013271 -0.003360 -0.000913
10.88371 12.09504 8.93487 0.028044 0.023285 -0.009274
10.92235 7.90772 7.80647 0.001475 -0.006255 -0.001719
10.64249 8.36688 9.50117 0.000800 -0.002431 0.005108
12.09378 8.94789 8.65738 -0.002050 -0.001314 -0.001252
14.72388 11.15638 6.16878 -0.011858 0.008982 -0.005044
13.72424 9.99261 5.26516 -0.004487 0.012169 0.001327
13.79131 9.92810 7.04112 -0.010786 0.015150 -0.005642
13.10619 13.22675 7.85382 0.007285 0.013189 0.002786
13.16035 12.94556 4.52657 0.034823 0.014145 -0.020922
6.74304 10.83272 9.51097 -0.000626 -0.007602 -0.003138
6.15099 10.45143 7.17578 0.000230 -0.007496 0.002611
4.86022 6.82515 10.31510 0.000902 0.002991 0.003487
5.93753 8.74752 11.41997 0.003931 0.002631 -0.007585
8.17160 6.51144 8.22729 -0.007864 0.002597 0.000009
5.79917 5.87644 8.15945 -0.000358 0.002490 -0.002392
7.62286 7.67232 5.73203 0.013605 0.004499 -0.007531
5.97608 7.40690 5.64064 0.008314 -0.002965 0.004025
3.81504 10.17752 10.43975 0.001527 0.015289 0.005383
3.14030 9.10643 9.33790 0.004990 -0.000143 0.007647
17.03264 7.38173 3.95250 0.005739 0.001975 0.009339
18.67568 6.84894 4.34683 0.002101 -0.000028 -0.004725
18.28563 5.49064 7.15440 0.012978 0.025437 0.013051
15.13207 8.23569 6.27336 0.010467 -0.027047 0.004983
15.65906 8.01627 7.95733 0.001011 -0.010364 0.005668
15.19367 6.60281 6.98374 0.016192 -0.014805 0.010012
15.03139 3.68943 3.95008 0.002010 -0.005629 0.002572
15.03073 5.23446 3.06903 -0.002122 0.000048 0.004620
14.69668 5.20861 4.81146 0.001434 -0.001609 0.002782
17.67785 3.22441 5.75201 0.004991 0.019358 -0.002492
17.63067 4.14483 2.29271 0.009402 0.005400 0.024485
20.12300 9.23903 8.11101 0.004880 -0.003638 0.009605
20.41261 9.80641 5.75097 0.003346 -0.006362 0.004764
18.36517 13.23028 9.05940 0.016002 0.011560 0.011852
18.70006 10.92810 9.88521 0.020674 0.014174 0.016791
16.78578 12.49505 6.23542 -0.017038 0.001373 0.016003
18.78900 13.88514 6.38965 -0.001975 0.003505 0.023760
18.11818 11.35483 4.02457 0.024953 0.025233 0.024833
19.55982 12.19412 4.11372 0.074479 -0.003346 -0.023146
21.41575 11.64162 9.77476 -0.014704 0.018408 0.004988
21.28495 13.16746 9.10052 -0.031008 -0.036994 0.035826
-----------------------------------------------------------------------------------
total drift: -0.018069 -0.042304 0.022951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5217249697 eV
energy without entropy= -383.5734729782 energy(sigma->0) = -383.53897431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.672 1.507 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.334 1.959
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.273 1.913
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.240 0.014 3.214
30 0.965 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.870
User time (sec): 306.208
System time (sec): 4.663
Elapsed time (sec): 310.957
Maximum memory used (kb): 2931040.
Average memory used (kb): N/A
Minor page faults: 256051
Major page faults: 0
Voluntary context switches: 3464