iterations/neb0_image03_iter15_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 01:16:54
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 0.353 0.550 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.299- 70 1.01 69 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.11
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.01
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 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)
0.352972700 0.550243220 0.422169930
0.365556310 0.441265310 0.568641340
0.457236980 0.534868470 0.411684280
0.589011910 0.332408760 0.309711470
0.525009410 0.374579720 0.463339990
0.512160230 0.232706480 0.268170580
0.333903180 0.517226760 0.533234300
0.408174750 0.592453070 0.417941610
0.228652660 0.500869900 0.555897180
0.172983730 0.417843650 0.679120320
0.224607050 0.352145870 0.523338090
0.584246980 0.365903140 0.426737960
0.573044750 0.243330360 0.291748220
0.650608230 0.485776240 0.460363010
0.641537580 0.594543450 0.597753750
0.611168500 0.620562180 0.408387390
0.337179320 0.577524550 0.608493420
0.281025320 0.495320740 0.525244850
0.409820940 0.636745110 0.513119180
0.408502650 0.643393980 0.330183780
0.612914290 0.316900830 0.494739030
0.606870310 0.441019510 0.431692000
0.588240760 0.204698630 0.386051210
0.602737410 0.206271960 0.211902570
0.209038620 0.422143890 0.587313840
0.225830800 0.364611540 0.409773300
0.125474790 0.466186990 0.672020430
0.635088970 0.566847450 0.487420170
0.622307850 0.601301390 0.298544040
0.694292220 0.614328550 0.634138000
0.352520510 0.509810590 0.372134610
0.328012830 0.587372290 0.400169550
0.360942330 0.609657860 0.595420540
0.362225550 0.400272190 0.520138660
0.352885310 0.423200000 0.633146770
0.401269210 0.452244730 0.576905320
0.489036670 0.562448230 0.410965990
0.455813750 0.504234970 0.350762730
0.458176750 0.500712710 0.469116090
0.435034870 0.666129750 0.523363990
0.436853210 0.652086290 0.301409980
0.222898520 0.546521610 0.633887610
0.203165840 0.527427770 0.478181590
0.160110780 0.346132900 0.687319350
0.196027550 0.442161990 0.761032620
0.270525210 0.330452910 0.548247300
0.191483290 0.298728640 0.543664660
0.252284220 0.388521980 0.381804340
0.197345960 0.375205670 0.375748460
0.125292200 0.513780120 0.695762400
0.102804150 0.460194380 0.622231920
0.569598040 0.364174590 0.263762100
0.624335940 0.337552670 0.290125800
0.611315100 0.269754900 0.477213430
0.505930990 0.407541270 0.418738570
0.523755880 0.396122890 0.530811630
0.508192640 0.325696030 0.465690190
0.502849220 0.179589820 0.263539290
0.502900310 0.256863590 0.204809370
0.491747350 0.255593480 0.320933060
0.591044300 0.156365200 0.383797900
0.589563850 0.202317400 0.153121210
0.672632960 0.457062590 0.541031900
0.682322890 0.485438330 0.383697530
0.614065150 0.656648630 0.604402140
0.625218860 0.541589360 0.659463310
0.561418280 0.619771990 0.416050810
0.628173240 0.689401510 0.426452130
0.605923330 0.562892720 0.268773290
0.653835830 0.604834110 0.274542080
0.715764750 0.577113990 0.651961940
0.711335150 0.653481990 0.606878870
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)
0.35297270 0.55024322 0.42216993
0.36555631 0.44126531 0.56864134
0.45723698 0.53486847 0.41168428
0.58901191 0.33240876 0.30971147
0.52500941 0.37457972 0.46333999
0.51216023 0.23270648 0.26817058
0.33390318 0.51722676 0.53323430
0.40817475 0.59245307 0.41794161
0.22865266 0.50086990 0.55589718
0.17298373 0.41784365 0.67912032
0.22460705 0.35214587 0.52333809
0.58424698 0.36590314 0.42673796
0.57304475 0.24333036 0.29174822
0.65060823 0.48577624 0.46036301
0.64153758 0.59454345 0.59775375
0.61116850 0.62056218 0.40838739
0.33717932 0.57752455 0.60849342
0.28102532 0.49532074 0.52524485
0.40982094 0.63674511 0.51311918
0.40850265 0.64339398 0.33018378
0.61291429 0.31690083 0.49473903
0.60687031 0.44101951 0.43169200
0.58824076 0.20469863 0.38605121
0.60273741 0.20627196 0.21190257
0.20903862 0.42214389 0.58731384
0.22583080 0.36461154 0.40977330
0.12547479 0.46618699 0.67202043
0.63508897 0.56684745 0.48742017
0.62230785 0.60130139 0.29854404
0.69429222 0.61432855 0.63413800
0.35252051 0.50981059 0.37213461
0.32801283 0.58737229 0.40016955
0.36094233 0.60965786 0.59542054
0.36222555 0.40027219 0.52013866
0.35288531 0.42320000 0.63314677
0.40126921 0.45224473 0.57690532
0.48903667 0.56244823 0.41096599
0.45581375 0.50423497 0.35076273
0.45817675 0.50071271 0.46911609
0.43503487 0.66612975 0.52336399
0.43685321 0.65208629 0.30140998
0.22289852 0.54652161 0.63388761
0.20316584 0.52742777 0.47818159
0.16011078 0.34613290 0.68731935
0.19602755 0.44216199 0.76103262
0.27052521 0.33045291 0.54824730
0.19148329 0.29872864 0.54366466
0.25228422 0.38852198 0.38180434
0.19734596 0.37520567 0.37574846
0.12529220 0.51378012 0.69576240
0.10280415 0.46019438 0.62223192
0.56959804 0.36417459 0.26376210
0.62433594 0.33755267 0.29012580
0.61131510 0.26975490 0.47721343
0.50593099 0.40754127 0.41873857
0.52375588 0.39612289 0.53081163
0.50819264 0.32569603 0.46569019
0.50284922 0.17958982 0.26353929
0.50290031 0.25686359 0.20480937
0.49174735 0.25559348 0.32093306
0.59104430 0.15636520 0.38379790
0.58956385 0.20231740 0.15312121
0.67263296 0.45706259 0.54103190
0.68232289 0.48543833 0.38369753
0.61406515 0.65664863 0.60440214
0.62521886 0.54158936 0.65946331
0.56141828 0.61977199 0.41605081
0.62817324 0.68940151 0.42645213
0.60592333 0.56289272 0.26877329
0.65383583 0.60483411 0.27454208
0.71576475 0.57711399 0.65196194
0.71133515 0.65348199 0.60687887
position of ions in cartesian coordinates (Angst):
10.58918100 11.00486440 6.33254895
10.96668930 8.82530620 8.52962010
13.71710940 10.69736940 6.17526420
17.67035730 6.64817520 4.64567205
15.75028230 7.49159440 6.95009985
15.36480690 4.65412960 4.02255870
10.01709540 10.34453520 7.99851450
12.24524250 11.84906140 6.26912415
6.85957980 10.01739800 8.33845770
5.18951190 8.35687300 10.18680480
6.73821150 7.04291740 7.85007135
17.52740940 7.31806280 6.40106940
17.19134250 4.86660720 4.37622330
19.51824690 9.71552480 6.90544515
19.24612740 11.89086900 8.96630625
18.33505500 12.41124360 6.12581085
10.11537960 11.55049100 9.12740130
8.43075960 9.90641480 7.87867275
12.29462820 12.73490220 7.69678770
12.25507950 12.86787960 4.95275670
18.38742870 6.33801660 7.42108545
18.20610930 8.82039020 6.47538000
17.64722280 4.09397260 5.79076815
18.08212230 4.12543920 3.17853855
6.27115860 8.44287780 8.80970760
6.77492400 7.29223080 6.14659950
3.76424370 9.32373980 10.08030645
19.05266910 11.33694900 7.31130255
18.66923550 12.02602780 4.47816060
20.82876660 12.28657100 9.51207000
10.57561530 10.19621180 5.58201915
9.84038490 11.74744580 6.00254325
10.82826990 12.19315720 8.93130810
10.86676650 8.00544380 7.80207990
10.58655930 8.46400000 9.49720155
12.03807630 9.04489460 8.65357980
14.67110010 11.24896460 6.16448985
13.67441250 10.08469940 5.26144095
13.74530250 10.01425420 7.03674135
13.05104610 13.32259500 7.85045985
13.10559630 13.04172580 4.52114970
6.68695560 10.93043220 9.50831415
6.09497520 10.54855540 7.17272385
4.80332340 6.92265800 10.30979025
5.88082650 8.84323980 11.41548930
8.11575630 6.60905820 8.22370950
5.74449870 5.97457280 8.15496990
7.56852660 7.77043960 5.72706510
5.92037880 7.50411340 5.63622690
3.75876600 10.27560240 10.43643600
3.08412450 9.20388760 9.33347880
17.08794120 7.28349180 3.95643150
18.73007820 6.75105340 4.35188700
18.33945300 5.39509800 7.15820145
15.17792970 8.15082540 6.28107855
15.71267640 7.92245780 7.96217445
15.24577920 6.51392060 6.98535285
15.08547660 3.59179640 3.95308935
15.08700930 5.13727180 3.07214055
14.75242050 5.11186960 4.81399590
17.73132900 3.12730400 5.75696850
17.68691550 4.04634800 2.29681815
20.17898880 9.14125180 8.11547850
20.46968670 9.70876660 5.75546295
18.42195450 13.13297260 9.06603210
18.75656580 10.83178720 9.89194965
16.84254840 12.39543980 6.24076215
18.84519720 13.78803020 6.39678195
18.17769990 11.25785440 4.03159935
19.61507490 12.09668220 4.11813120
21.47294250 11.54227980 9.77942910
21.34005450 13.06963980 9.10318305
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2397
Maximum index for augmentation-charges 4255 (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) : 0.1618512E+04 (-0.4227554E+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 = 14650.08669440
-Hartree energ DENC = -20168.40339760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68890152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02684756
eigenvalues EBANDS = -932.68301523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.51228770 eV
energy without entropy = 1618.53913527 energy(sigma->0) = 1618.52123689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320899E+04 (-0.1243652E+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 = 14650.08669440
-Hartree energ DENC = -20168.40339760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68890152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066614
eigenvalues EBANDS = -2253.65993374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.61288290 eV
energy without entropy = 297.56221676 energy(sigma->0) = 297.59599419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549749E+03 (-0.6513682E+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 = 14650.08669440
-Hartree energ DENC = -20168.40339760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68890152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01752618
eigenvalues EBANDS = -2908.60174176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.36206508 eV
energy without entropy = -357.37959126 energy(sigma->0) = -357.36790714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7606302E+02 (-0.7574428E+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 = 14650.08669440
-Hartree energ DENC = -20168.40339760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68890152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042025
eigenvalues EBANDS = -2984.67765424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42508348 eV
energy without entropy = -433.45550373 energy(sigma->0) = -433.43522357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738678E+01 (-0.1736473E+01)
number of electron 183.9999961 magnetization
augmentation part 8.2979874 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42659E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20168.40339760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68890152
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03064767
eigenvalues EBANDS = -2986.41655970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16376153 eV
energy without entropy = -435.19440920 energy(sigma->0) = -435.17397742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606745E+02 (-0.1514249E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3941118 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20595.55273721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05685234
PAW double counting = 10129.33802922 -9983.85833883
entropy T*S EENTRO = 0.04264618
eigenvalues EBANDS = -2533.45116591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09631422 eV
energy without entropy = -389.13896040 energy(sigma->0) = -389.11052961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3498320E+01 (-0.1233738E+01)
number of electron 183.9999961 magnetization
augmentation part 6.1023141 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.10688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20734.99327051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23294767
PAW double counting = 15028.24422440 -14883.47773487
entropy T*S EENTRO = 0.04393757
eigenvalues EBANDS = -2397.97649851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59799425 eV
energy without entropy = -385.64193182 energy(sigma->0) = -385.61264011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1444858E+01 (-0.2559421E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1981431 magnetization
Broyden mixing:
rms(total) = 0.43131E+00 rms(broyden)= 0.43124E+00
rms(prec ) = 0.44984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2584 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20805.88126691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24421275
PAW double counting = 17261.96219530 -17117.40812661
entropy T*S EENTRO = 0.02732689
eigenvalues EBANDS = -2329.42587748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15313606 eV
energy without entropy = -384.18046295 energy(sigma->0) = -384.16224502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5618289E+00 (-0.7486644E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1691572 magnetization
Broyden mixing:
rms(total) = 0.11937E+00 rms(broyden)= 0.11917E+00
rms(prec ) = 0.14053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
2.2884 1.1350 0.9749 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20885.79221246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39876004
PAW double counting = 18925.92148273 -18781.66731170
entropy T*S EENTRO = 0.03289067
eigenvalues EBANDS = -2252.81331648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59130718 eV
energy without entropy = -383.62419785 energy(sigma->0) = -383.60227074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4952573E-01 (-0.5539311E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1599000 magnetization
Broyden mixing:
rms(total) = 0.79981E-01 rms(broyden)= 0.79819E-01
rms(prec ) = 0.95871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.2643 1.3269 1.0125 1.0125 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20903.63027081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92583547
PAW double counting = 19006.51665246 -18862.22887758
entropy T*S EENTRO = 0.02435831
eigenvalues EBANDS = -2235.47787929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54178145 eV
energy without entropy = -383.56613976 energy(sigma->0) = -383.54990089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2631664E-01 (-0.3203964E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1558334 magnetization
Broyden mixing:
rms(total) = 0.66149E-01 rms(broyden)= 0.66107E-01
rms(prec ) = 0.80686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
2.1510 1.7149 1.0389 1.0389 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20915.70998933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18480654
PAW double counting = 19013.77533790 -18869.44220042
entropy T*S EENTRO = 0.03476588
eigenvalues EBANDS = -2223.68658536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51546481 eV
energy without entropy = -383.55023068 energy(sigma->0) = -383.52705343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2315574E-01 (-0.1219618E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1545991 magnetization
Broyden mixing:
rms(total) = 0.77646E-01 rms(broyden)= 0.77404E-01
rms(prec ) = 0.88887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.2164 1.5464 1.2334 1.2334 0.9374 0.7652 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20932.79178852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50062091
PAW double counting = 18996.79374906 -18852.40343221
entropy T*S EENTRO = 0.04177359
eigenvalues EBANDS = -2206.96163189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49230906 eV
energy without entropy = -383.53408265 energy(sigma->0) = -383.50623359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.5270995E-02 (-0.1122543E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1523622 magnetization
Broyden mixing:
rms(total) = 0.74213E-01 rms(broyden)= 0.73936E-01
rms(prec ) = 0.85340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.4384 2.4384 1.1361 1.1361 0.9385 0.6279 0.6279 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20938.51925133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61288271
PAW double counting = 19002.12942499 -18857.72770595
entropy T*S EENTRO = 0.03940273
eigenvalues EBANDS = -2201.35019121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48703807 eV
energy without entropy = -383.52644080 energy(sigma->0) = -383.50017231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7293348E-02 (-0.1184778E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1537587 magnetization
Broyden mixing:
rms(total) = 0.30787E-01 rms(broyden)= 0.30369E-01
rms(prec ) = 0.39785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.6035 2.6035 1.0867 1.0867 0.9375 0.9375 0.6361 0.6361 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20950.98423385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81359227
PAW double counting = 18979.27769422 -18834.83135170
entropy T*S EENTRO = 0.04100256
eigenvalues EBANDS = -2189.12484821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47974472 eV
energy without entropy = -383.52074728 energy(sigma->0) = -383.49341224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2677924E-02 (-0.9944546E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1516527 magnetization
Broyden mixing:
rms(total) = 0.33254E-01 rms(broyden)= 0.33222E-01
rms(prec ) = 0.40412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
3.1872 2.5938 1.2045 1.2045 1.0389 1.0389 0.9238 0.6090 0.6090 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20958.29148484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92732217
PAW double counting = 18972.23841491 -18827.78358718
entropy T*S EENTRO = 0.04042511
eigenvalues EBANDS = -2181.94191280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48242265 eV
energy without entropy = -383.52284775 energy(sigma->0) = -383.49589768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9492470E-02 (-0.2394272E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1493360 magnetization
Broyden mixing:
rms(total) = 0.22711E-01 rms(broyden)= 0.22591E-01
rms(prec ) = 0.27492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
3.4556 2.5621 1.4607 1.4607 1.0252 1.0252 0.7119 0.7119 0.7184 0.6181
0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20969.59270910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06051721
PAW double counting = 18949.66060009 -18805.19371265
entropy T*S EENTRO = 0.04092636
eigenvalues EBANDS = -2170.79593702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49191512 eV
energy without entropy = -383.53284148 energy(sigma->0) = -383.50555724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9556364E-02 (-0.4210728E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1484902 magnetization
Broyden mixing:
rms(total) = 0.15203E-01 rms(broyden)= 0.15074E-01
rms(prec ) = 0.18246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
3.6120 2.4935 1.4258 1.4258 1.0293 1.0293 1.0114 0.7171 0.7171 0.6023
0.6023 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20974.75536597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09846317
PAW double counting = 18941.43346189 -18796.96585563
entropy T*S EENTRO = 0.03913400
eigenvalues EBANDS = -2165.67970894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50147148 eV
energy without entropy = -383.54060548 energy(sigma->0) = -383.51451615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6466803E-02 (-0.1159936E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1491646 magnetization
Broyden mixing:
rms(total) = 0.10287E-01 rms(broyden)= 0.10285E-01
rms(prec ) = 0.13013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
4.1786 2.4571 1.9207 1.2544 1.2544 1.0973 1.0973 1.0218 0.6942 0.6942
0.7082 0.5976 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20977.37537232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11234704
PAW double counting = 18941.91121368 -18797.44126586
entropy T*S EENTRO = 0.03929909
eigenvalues EBANDS = -2163.08255990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50793828 eV
energy without entropy = -383.54723737 energy(sigma->0) = -383.52103798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1068624E-01 (-0.1623760E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1490930 magnetization
Broyden mixing:
rms(total) = 0.79326E-02 rms(broyden)= 0.79281E-02
rms(prec ) = 0.96911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
5.0772 2.3255 2.3255 1.8443 1.1513 1.1075 1.1075 0.9258 0.9258 0.6882
0.6882 0.6288 0.6288 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20982.44367536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13968528
PAW double counting = 18939.16105651 -18794.68907368
entropy T*S EENTRO = 0.03921044
eigenvalues EBANDS = -2158.05422771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51862452 eV
energy without entropy = -383.55783496 energy(sigma->0) = -383.53169467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6534703E-02 (-0.5882788E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1492542 magnetization
Broyden mixing:
rms(total) = 0.64633E-02 rms(broyden)= 0.64069E-02
rms(prec ) = 0.74295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
5.7367 2.4898 2.4898 1.4579 1.1579 1.1579 1.1249 1.1249 0.9819 0.9819
0.6833 0.6833 0.6131 0.6131 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20984.80748308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14556447
PAW double counting = 18938.62507876 -18794.15166760
entropy T*S EENTRO = 0.03988760
eigenvalues EBANDS = -2155.70493936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52515923 eV
energy without entropy = -383.56504682 energy(sigma->0) = -383.53845509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.3861716E-02 (-0.3628350E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488981 magnetization
Broyden mixing:
rms(total) = 0.47188E-02 rms(broyden)= 0.46922E-02
rms(prec ) = 0.55754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
6.3802 2.9856 2.4376 1.6003 1.6003 1.0374 1.0374 1.1188 1.1188 1.0900
0.7025 0.7025 0.7078 0.7078 0.5598 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20985.85435544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14514020
PAW double counting = 18937.43065129 -18792.95744666
entropy T*S EENTRO = 0.03935484
eigenvalues EBANDS = -2154.66076517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52902094 eV
energy without entropy = -383.56837578 energy(sigma->0) = -383.54213922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4891434E-02 (-0.3326444E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1485766 magnetization
Broyden mixing:
rms(total) = 0.33390E-02 rms(broyden)= 0.33361E-02
rms(prec ) = 0.37531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
6.9023 3.2580 2.3881 1.8443 1.8443 1.0579 1.0579 1.1093 1.0372 1.0372
0.6913 0.6913 0.8032 0.8032 0.3059 0.6409 0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20986.61529135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14102014
PAW double counting = 18940.85133692 -18796.37861450
entropy T*S EENTRO = 0.03948951
eigenvalues EBANDS = -2153.90025309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53391238 eV
energy without entropy = -383.57340189 energy(sigma->0) = -383.54707555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1816995E-02 (-0.1095145E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1485235 magnetization
Broyden mixing:
rms(total) = 0.15338E-02 rms(broyden)= 0.15261E-02
rms(prec ) = 0.18099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
7.3434 3.5208 2.3328 1.8965 1.8965 1.1971 1.1971 1.1752 1.0582 1.0582
0.9823 0.9823 0.6915 0.6915 0.7135 0.7135 0.5677 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20986.85134439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13788884
PAW double counting = 18942.01723568 -18797.54434964
entropy T*S EENTRO = 0.03958376
eigenvalues EBANDS = -2153.66314361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53572937 eV
energy without entropy = -383.57531313 energy(sigma->0) = -383.54892396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1842914E-02 (-0.1346998E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488836 magnetization
Broyden mixing:
rms(total) = 0.12622E-02 rms(broyden)= 0.12578E-02
rms(prec ) = 0.14557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
7.8196 3.9815 2.2848 2.2848 1.5688 1.5688 1.2084 1.2084 1.0915 1.0915
0.9533 0.9533 0.3059 0.6913 0.6913 0.8796 0.7105 0.7105 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20986.90865034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13179968
PAW double counting = 18942.98537346 -18798.51169361
entropy T*S EENTRO = 0.03966093
eigenvalues EBANDS = -2153.60246240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53757229 eV
energy without entropy = -383.57723322 energy(sigma->0) = -383.55079260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7812464E-03 (-0.3002646E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487899 magnetization
Broyden mixing:
rms(total) = 0.90265E-03 rms(broyden)= 0.90237E-03
rms(prec ) = 0.10261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
7.9893 4.0495 2.4668 2.4668 1.6871 1.6871 1.1530 1.1530 1.1115 1.1115
0.9157 0.9157 0.3059 0.6931 0.6931 0.8679 0.8679 0.7439 0.7439 0.5683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20986.97317588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13093785
PAW double counting = 18943.49218380 -18799.01865765
entropy T*S EENTRO = 0.03964898
eigenvalues EBANDS = -2153.53769063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53835353 eV
energy without entropy = -383.57800252 energy(sigma->0) = -383.55156986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3094839E-03 (-0.9592479E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487613 magnetization
Broyden mixing:
rms(total) = 0.80163E-03 rms(broyden)= 0.80139E-03
rms(prec ) = 0.92166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
8.3224 4.8700 2.6209 2.6209 1.8982 1.8982 1.1902 1.1902 1.1613 1.1058
1.1058 0.9597 0.9597 0.3059 0.6917 0.6917 0.9085 0.9085 0.7119 0.7119
0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20986.97077493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12986084
PAW double counting = 18942.96371287 -18798.48993577
entropy T*S EENTRO = 0.03965596
eigenvalues EBANDS = -2153.53958198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53866302 eV
energy without entropy = -383.57831898 energy(sigma->0) = -383.55188167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3849096E-03 (-0.2035116E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487186 magnetization
Broyden mixing:
rms(total) = 0.35344E-03 rms(broyden)= 0.34780E-03
rms(prec ) = 0.40335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
8.4883 5.1049 2.7275 2.5649 1.8909 1.8909 1.1840 1.1840 1.2549 1.0897
1.0897 0.9723 0.9723 1.0052 1.0052 0.3059 0.6917 0.6917 0.7935 0.7227
0.7227 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20986.98856084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12960994
PAW double counting = 18942.89442054 -18798.42077884
entropy T*S EENTRO = 0.03960456
eigenvalues EBANDS = -2153.52174329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53904793 eV
energy without entropy = -383.57865249 energy(sigma->0) = -383.55224945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7250791E-04 (-0.2474345E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1486867 magnetization
Broyden mixing:
rms(total) = 0.20473E-03 rms(broyden)= 0.20462E-03
rms(prec ) = 0.24699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6777
8.5341 5.2565 2.6963 2.6963 1.8762 1.8762 1.1804 1.1804 1.3697 1.2350
1.2350 1.0709 1.0709 0.9569 0.9569 0.3059 0.6919 0.6919 0.8583 0.8583
0.7103 0.7103 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20987.00170268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13011887
PAW double counting = 18942.89457583 -18798.42103402
entropy T*S EENTRO = 0.03960953
eigenvalues EBANDS = -2153.50908796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53912043 eV
energy without entropy = -383.57872996 energy(sigma->0) = -383.55232361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6939703E-04 (-0.1832123E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1486668 magnetization
Broyden mixing:
rms(total) = 0.13612E-03 rms(broyden)= 0.13596E-03
rms(prec ) = 0.16885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
8.7063 5.5248 3.0430 2.4997 1.8910 1.8910 1.8629 1.1668 1.1668 1.3148
1.1551 1.1551 0.3059 0.9440 0.9440 0.9790 0.9790 0.6918 0.6918 0.9817
0.9049 0.7162 0.7162 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20987.00395856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13015720
PAW double counting = 18942.64955107 -18798.17606315
entropy T*S EENTRO = 0.03961141
eigenvalues EBANDS = -2153.50688780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53918983 eV
energy without entropy = -383.57880124 energy(sigma->0) = -383.55239363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4931131E-04 (-0.1311031E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1486721 magnetization
Broyden mixing:
rms(total) = 0.90948E-04 rms(broyden)= 0.90895E-04
rms(prec ) = 0.11222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
8.7976 5.7141 3.2327 2.4522 2.2951 1.8294 1.8294 1.1760 1.1760 1.3317
1.3317 1.3903 0.3059 1.1350 0.9387 0.9387 1.0255 1.0255 0.6918 0.6918
0.8931 0.8931 0.7152 0.7152 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20987.00546398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13009430
PAW double counting = 18942.51299705 -18798.03949006
entropy T*S EENTRO = 0.03960750
eigenvalues EBANDS = -2153.50538394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53923914 eV
energy without entropy = -383.57884664 energy(sigma->0) = -383.55244164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2753477E-04 (-0.9097620E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1486868 magnetization
Broyden mixing:
rms(total) = 0.67268E-04 rms(broyden)= 0.67034E-04
rms(prec ) = 0.78457E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7765
8.9287 6.2251 4.1450 2.6284 2.5114 1.8468 1.8468 1.5727 1.1728 1.1728
1.2460 1.2460 1.2581 0.3059 0.9409 0.9409 1.0365 1.0365 0.6918 0.6918
0.9973 0.8750 0.8750 0.7149 0.7149 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20987.00369712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12997932
PAW double counting = 18942.44498080 -18797.97144235
entropy T*S EENTRO = 0.03960592
eigenvalues EBANDS = -2153.50709324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53926668 eV
energy without entropy = -383.57887260 energy(sigma->0) = -383.55246865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1361157E-04 (-0.5899728E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1486888 magnetization
Broyden mixing:
rms(total) = 0.75293E-04 rms(broyden)= 0.75211E-04
rms(prec ) = 0.81400E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7656
8.9545 6.3790 4.2262 2.5738 2.5738 1.8768 1.8768 1.3727 1.3727 1.1751
1.1751 0.3059 1.2148 1.1981 1.1981 1.1218 1.1218 0.9437 0.9437 0.6918
0.6918 0.9035 0.9035 0.8784 0.7151 0.7151 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20987.00335516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12999228
PAW double counting = 18942.41126426 -18797.93772315
entropy T*S EENTRO = 0.03960573
eigenvalues EBANDS = -2153.50746425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53928029 eV
energy without entropy = -383.57888602 energy(sigma->0) = -383.55248220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2371946E-05 (-0.1991736E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1486888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.08669440
-Hartree energ DENC = -20987.00459684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13008161
PAW double counting = 18942.44351784 -18797.96999978
entropy T*S EENTRO = 0.03960465
eigenvalues EBANDS = -2153.50629014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53928266 eV
energy without entropy = -383.57888731 energy(sigma->0) = -383.55248421
--------------------------------------------------------------------------------------------------------
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 -57.5997 2 -57.5227 3 -57.9118 4 -57.7066 5 -57.6270
6 -58.0343 7 -93.1666 8 -93.4696 9 -93.2849 10 -92.9976
11 -92.9519 12 -93.2484 13 -93.6025 14 -93.2853 15 -93.0167
16 -93.1689 17 -79.4714 18 -79.9098 19 -80.4034 20 -80.1594
21 -79.5680 22 -79.9253 23 -80.5188 24 -80.2971 25 -72.1632
26 -72.3461 27 -72.4876 28 -72.1448 29 -72.6340 30 -72.3898
31 -41.7045 32 -41.6227 33 -43.5322 34 -41.3345 35 -41.2809
36 -41.3651 37 -41.7085 38 -41.7426 39 -41.6817 40 -44.7551
41 -44.5874 42 -40.0448 43 -39.9442 44 -40.0025 45 -39.9932
46 -39.9080 47 -39.9878 48 -43.0603 49 -43.0726 50 -43.1848
51 -43.1963 52 -41.8334 53 -41.7368 54 -43.6382 55 -41.4609
56 -41.4045 57 -41.4727 58 -41.8193 59 -41.8713 60 -41.8039
61 -44.8280 62 -44.7282 63 -40.0556 64 -40.0116 65 -40.0856
66 -40.0564 67 -40.1263 68 -40.1466 69 -43.3539 70 -43.3462
71 -43.0878 72 -43.0942
E-fermi : -5.3368 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0788 2.00000
2 -24.9165 2.00000
3 -24.5139 2.00000
4 -24.4130 2.00000
5 -24.2653 2.00000
6 -24.2034 2.00000
7 -23.7380 2.00000
8 -23.6783 2.00000
9 -20.8302 2.00000
10 -20.6730 2.00000
11 -20.5373 2.00000
12 -20.4884 2.00000
13 -19.7925 2.00000
14 -19.7238 2.00000
15 -17.3322 2.00000
16 -17.2193 2.00000
17 -16.8406 2.00000
18 -16.7327 2.00000
19 -16.4394 2.00000
20 -16.3438 2.00000
21 -13.7480 2.00000
22 -13.7310 2.00000
23 -13.4670 2.00000
24 -13.3301 2.00000
25 -13.0110 2.00000
26 -12.9639 2.00000
27 -12.5499 2.00000
28 -12.4131 2.00000
29 -12.4111 2.00000
30 -12.3273 2.00000
31 -11.8268 2.00000
32 -11.7522 2.00000
33 -11.7375 2.00000
34 -11.6018 2.00000
35 -11.5005 2.00000
36 -11.4711 2.00000
37 -10.7208 2.00000
38 -10.6298 2.00000
39 -10.3217 2.00000
40 -10.2258 2.00000
41 -10.0437 2.00000
42 -9.9830 2.00000
43 -9.8875 2.00000
44 -9.8094 2.00000
45 -9.8033 2.00000
46 -9.7786 2.00000
47 -9.7118 2.00000
48 -9.6304 2.00000
49 -9.5520 2.00000
50 -9.5005 2.00000
51 -9.3728 2.00000
52 -9.3343 2.00000
53 -9.2776 2.00000
54 -9.1771 2.00000
55 -9.1676 2.00000
56 -9.1030 2.00000
57 -8.8466 2.00000
58 -8.8053 2.00000
59 -8.7533 2.00000
60 -8.7045 2.00000
61 -8.6366 2.00000
62 -8.4819 2.00000
63 -8.3177 2.00000
64 -8.2537 2.00000
65 -8.2252 2.00000
66 -8.1422 2.00000
67 -8.0309 2.00000
68 -8.0198 2.00000
69 -7.8630 2.00000
70 -7.7875 2.00000
71 -7.7392 2.00000
72 -7.5571 2.00000
73 -7.4851 2.00000
74 -7.3956 2.00000
75 -7.3255 2.00000
76 -7.2464 2.00000
77 -7.2041 2.00000
78 -7.1282 2.00000
79 -7.0797 2.00000
80 -7.0140 2.00000
81 -6.8807 2.00000
82 -6.8440 2.00000
83 -6.7228 2.00000
84 -6.6684 2.00000
85 -6.2618 2.00000
86 -6.2504 2.00000
87 -6.0498 2.00001
88 -6.0250 2.00001
89 -5.8149 2.00373
90 -5.5626 2.06769
91 -5.5204 2.02879
92 -5.4713 1.89977
93 -0.9390 -0.00000
94 -0.7312 -0.00000
95 -0.5432 -0.00000
96 -0.4647 -0.00000
97 -0.2900 -0.00000
98 -0.2783 -0.00000
99 -0.1175 -0.00000
100 -0.0491 -0.00000
101 0.0366 0.00000
102 0.1944 0.00000
103 0.2173 0.00000
104 0.2423 0.00000
105 0.2925 0.00000
106 0.3494 0.00000
107 0.4059 0.00000
108 0.4286 0.00000
109 0.4712 0.00000
110 0.4808 0.00000
111 0.5277 0.00000
112 0.5810 0.00000
113 0.6062 0.00000
114 0.6619 0.00000
115 0.7100 0.00000
116 0.7129 0.00000
117 0.7430 0.00000
118 0.7725 0.00000
119 0.8142 0.00000
120 0.8341 0.00000
121 0.8505 0.00000
122 0.8808 0.00000
123 0.9174 0.00000
124 0.9248 0.00000
125 0.9960 0.00000
126 1.0137 0.00000
127 1.0624 0.00000
128 1.0702 0.00000
129 1.0893 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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 3042.79149 5492.22876 6115.05406 998.46040 1052.71029 -875.66093
Hartree 5122.89084 7516.79699 8347.30737 768.99366 889.23269 -834.83660
E(xc) -724.04975 -723.58236 -724.06760 0.70971 0.40415 0.00723
Local -10146.31124-14971.49703-16466.95397 -1724.89619 -1928.87970 1723.01749
n-local -63.41058 -63.58748 -66.48459 0.28725 0.48956 1.17825
augment 10.06794 9.31500 11.92577 -2.13162 -0.59259 -0.50031
Kinetic 2734.12568 2716.46224 2758.93515 -41.31617 -13.14831 -13.06360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1328660 -11.1011382 -11.5210646 0.1070393 0.2160875 0.1415306
in kB -1.9818695 -1.9762213 -2.0509765 0.0190551 0.0384678 0.0251952
external PRESSURE = -2.0030224 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.160E+02 0.116E+03 -.856E+02 0.158E+02 -.113E+03 -.135E+01 0.185E+00 -.338E+01 0.340E-04 -.367E-04 0.383E-04
-.276E+02 0.125E+03 -.771E+02 0.259E+02 -.123E+03 0.764E+02 0.174E+01 -.246E+01 0.785E+00 0.793E-05 0.186E-04 0.384E-04
-.491E+02 0.116E+02 0.427E+02 0.468E+02 -.977E+01 -.423E+02 0.227E+01 -.179E+01 -.400E+00 -.436E-04 0.686E-05 0.713E-05
-.629E+02 -.889E+01 0.122E+03 0.618E+02 0.738E+01 -.119E+03 0.113E+01 0.150E+01 -.326E+01 -.602E-04 0.132E-04 0.653E-04
0.882E+02 0.402E+02 -.645E+02 -.851E+02 -.404E+02 0.637E+02 -.302E+01 0.118E+00 0.845E+00 -.300E-04 -.235E-04 0.353E-04
0.119E+03 0.876E+02 0.716E+02 -.116E+03 -.874E+02 -.708E+02 -.294E+01 -.213E+00 -.841E+00 0.737E-05 0.680E-04 0.603E-04
0.971E+01 0.211E+02 -.206E+01 -.615E+01 -.213E+02 0.201E+01 -.354E+01 0.189E+00 0.651E-01 -.225E-04 -.616E-04 -.161E-04
0.272E+01 -.244E+02 0.581E+02 -.219E+01 0.211E+02 -.589E+02 -.534E+00 0.336E+01 0.838E+00 0.126E-04 -.694E-04 0.181E-04
0.173E+03 -.127E+03 -.125E+02 -.176E+03 0.129E+03 0.131E+02 0.238E+01 -.205E+01 -.606E+00 0.212E-03 -.879E-04 -.155E-03
0.909E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.136E+03 0.383E+00 0.875E+00 -.223E+01 0.354E-03 -.165E-03 -.268E-04
0.618E+02 0.183E+03 -.162E+02 -.613E+02 -.186E+03 0.155E+02 -.557E+00 0.235E+01 0.685E+00 0.627E-04 0.503E-04 -.498E-03
0.379E+01 0.357E+02 0.692E+01 -.607E+01 -.381E+02 -.717E+01 0.227E+01 0.238E+01 0.238E+00 -.121E-04 0.783E-04 0.418E-04
0.144E+02 0.504E+02 0.764E+02 -.169E+02 -.484E+02 -.773E+02 0.249E+01 -.198E+01 0.918E+00 -.525E-04 0.786E-04 0.758E-04
-.229E+03 0.133E+02 -.187E+02 0.232E+03 -.133E+02 0.196E+02 -.331E+01 0.291E-01 -.841E+00 -.158E-03 0.737E-04 -.841E-05
-.136E+02 -.736E+02 -.133E+03 0.128E+02 0.741E+02 0.135E+03 0.776E+00 -.482E+00 -.230E+01 -.242E-03 -.858E-04 -.241E-03
-.987E+01 -.174E+03 0.182E+02 0.903E+01 0.176E+03 -.190E+02 0.843E+00 -.161E+01 0.860E+00 -.194E-04 -.789E-04 0.130E-03
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.153E+01 -.286E+02 0.966E-04 -.138E-03 -.208E-04
0.143E+03 -.394E+01 0.482E+02 -.143E+03 -.598E+01 -.592E+02 -.968E+00 0.992E+01 0.110E+02 0.969E-04 -.124E-03 -.109E-03
-.147E+02 -.250E+03 -.160E+03 -.146E+02 0.242E+03 0.177E+03 0.292E+02 0.789E+01 -.172E+02 0.424E-04 -.137E-03 -.391E-04
0.765E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.118E+02 0.707E+01 0.389E-04 -.196E-03 0.115E-03
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.180E+02 -.173E+02 -.290E+02 -.114E-03 -.549E-04 0.553E-04
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-.930E+02 0.252E+03 -.141E+03 0.976E+02 -.227E+03 0.166E+03 -.460E+01 -.246E+02 -.251E+02 -.774E-04 0.921E-04 0.113E-03
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.105E+02 -.143E+02 -.110E-03 0.593E-04 0.130E-03
0.128E+03 0.630E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.277E+00 0.156E+01 -.622E+00 0.325E-03 -.151E-03 -.390E-03
0.102E+03 0.132E+03 0.161E+03 -.996E+02 -.147E+03 -.159E+03 -.236E+01 0.152E+02 -.266E+01 0.921E-04 -.256E-03 -.515E-04
0.207E+03 -.308E+02 -.701E+02 -.207E+03 0.212E+02 0.794E+02 -.319E+00 0.960E+01 -.932E+01 0.517E-04 0.637E-04 -.187E-03
-.108E+03 -.945E+02 -.406E+02 0.109E+03 0.953E+02 0.406E+02 -.653E+00 -.818E+00 -.120E+00 -.770E-04 0.349E-04 -.685E-04
-.814E+02 -.126E+03 0.177E+03 0.735E+02 0.140E+03 -.177E+03 0.782E+01 -.134E+02 -.161E+00 -.756E-04 0.411E-05 0.225E-04
-.173E+03 -.920E+02 -.125E+03 0.163E+03 0.959E+02 0.136E+03 0.103E+02 -.382E+01 -.108E+02 -.114E-03 -.570E-04 -.189E-03
0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.119E+00 0.384E+01 0.361E+01 0.761E-05 -.240E-05 0.578E-05
0.650E+02 -.537E+02 0.447E+02 -.686E+02 0.572E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.226E-04 -.248E-04 0.113E-04
-.395E+02 -.849E+02 -.285E+02 0.453E+02 0.903E+02 0.271E+02 -.581E+01 -.540E+01 0.144E+01 0.229E-04 -.116E-04 -.160E-05
0.208E+01 0.715E+02 0.270E+02 -.257E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.351E+01 0.543E-06 0.744E-05 0.104E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.453E+02 0.767E+02 0.185E+01 0.179E+01 -.474E+01 0.126E-04 -.906E-06 0.152E-04
-.536E+02 0.151E+02 -.304E+02 0.588E+02 -.140E+02 0.310E+02 -.522E+01 -.102E+01 -.652E+00 0.465E-05 0.160E-05 0.174E-04
-.518E+02 -.341E+02 0.769E+01 0.565E+02 0.367E+02 -.772E+01 -.468E+01 -.262E+01 0.332E-01 -.103E-05 0.609E-05 0.195E-07
-.291E+00 0.333E+02 0.646E+02 0.111E+00 -.363E+02 -.691E+02 0.177E+00 0.300E+01 0.444E+01 -.872E-05 -.210E-05 -.167E-04
-.984E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.189E+00 0.338E+01 -.423E+01 -.781E-05 -.298E-07 0.151E-04
-.734E+02 -.912E+02 -.357E+02 0.798E+02 0.963E+02 0.372E+02 -.636E+01 -.510E+01 -.151E+01 0.278E-04 -.255E-05 0.756E-05
-.734E+02 -.477E+02 0.711E+02 0.805E+02 0.493E+02 -.750E+02 -.715E+01 -.163E+01 0.387E+01 0.273E-04 -.307E-04 0.543E-05
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 0.429E-04 0.992E-07 -.100E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 0.247E-04 -.355E-04 -.232E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.287E+00 0.496E-04 -.350E-04 -.155E-04
0.209E+01 -.337E+01 -.554E+02 -.647E+00 0.436E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.827E-04 -.113E-04 0.248E-04
-.185E+02 0.493E+02 -.139E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.908E+00 -.780E+00 -.188E-04 0.165E-04 -.542E-04
0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.629E+00 0.507E-04 0.363E-04 -.690E-04
-.353E+02 -.109E+02 0.613E+02 0.410E+02 0.142E+02 -.643E+02 -.566E+01 -.329E+01 0.300E+01 -.161E-03 -.111E-03 0.891E-04
0.832E+02 0.123E+01 0.624E+02 -.892E+02 0.167E+00 -.660E+02 0.602E+01 -.139E+01 0.364E+01 0.195E-03 -.543E-04 0.109E-03
0.333E+02 -.777E+02 -.371E+02 -.334E+02 0.845E+02 0.397E+02 0.680E-01 -.673E+01 -.262E+01 0.620E-05 0.143E-03 0.264E-04
0.833E+02 0.413E+01 0.468E+02 -.881E+02 -.502E+01 -.520E+02 0.486E+01 0.893E+00 0.523E+01 -.940E-04 -.746E-05 -.140E-03
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.329E+01 -.148E-04 0.758E-05 0.113E-04
-.824E+02 -.492E+01 0.437E+02 0.875E+02 0.543E+01 -.451E+02 -.507E+01 -.515E+00 0.143E+01 -.261E-04 0.448E-05 0.186E-04
-.310E+02 0.101E+03 -.195E+02 0.307E+02 -.109E+03 0.175E+02 0.267E+00 0.780E+01 0.200E+01 -.132E-04 0.597E-06 0.199E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.324E+01 0.323E+01 -.966E-05 0.214E-05 0.321E-05
0.149E+02 -.947E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.199E+00 -.210E+01 -.496E+01 -.129E-04 -.488E-05 0.198E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.228E+00 -.469E-05 -.142E-05 0.177E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.338E+00 0.307E-05 0.924E-05 0.123E-04
0.365E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.711E-05 0.266E-04 -.331E-05
0.585E+02 0.241E+01 -.243E+02 -.616E+02 -.190E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 -.868E-05 0.241E-04 0.266E-04
-.216E+02 0.126E+03 -.138E+02 0.225E+02 -.134E+03 0.137E+02 -.807E+00 0.825E+01 0.904E-01 -.584E-05 -.166E-04 0.236E-04
0.162E+02 0.297E+02 0.111E+03 -.194E+02 -.305E+02 -.118E+03 0.317E+01 0.799E+00 0.763E+01 -.303E-04 0.469E-05 -.273E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.110E-04 -.720E-05 -.109E-04
-.689E+02 0.217E+01 0.334E+02 0.708E+02 -.219E+01 -.357E+02 -.197E+01 0.170E-01 0.237E+01 -.913E-05 0.640E-05 0.499E-05
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.168E+01 -.255E+01 -.272E+00 -.333E-04 -.126E-04 -.239E-04
0.195E+01 0.145E+02 -.518E+02 -.299E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.195E+01 -.362E-04 -.789E-05 -.199E-04
0.254E+02 -.327E+02 0.128E+01 -.284E+02 0.326E+02 -.104E+01 0.299E+01 0.171E-01 -.242E+00 -.568E-05 -.131E-05 0.207E-05
-.228E+02 -.640E+02 0.682E+00 0.239E+02 0.668E+02 -.150E+00 -.102E+01 -.285E+01 -.544E+00 -.213E-04 -.223E-04 -.204E-05
0.200E+02 0.337E+02 0.656E+02 -.236E+02 -.392E+02 -.688E+02 0.356E+01 0.541E+01 0.324E+01 -.449E-04 -.357E-04 -.204E-04
-.892E+02 -.244E+02 0.532E+02 0.961E+02 0.250E+02 -.559E+02 -.675E+01 -.593E+00 0.263E+01 0.276E-04 0.516E-08 -.635E-05
-.780E+02 0.417E+02 -.378E+02 0.824E+02 -.468E+02 0.397E+02 -.448E+01 0.518E+01 -.198E+01 0.501E-04 -.919E-04 -.218E-05
-.669E+02 -.724E+02 0.136E+02 0.704E+02 0.778E+02 -.163E+02 -.354E+01 -.550E+01 0.275E+01 0.311E-04 0.680E-04 -.709E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.220E+02 0.927E+02 -.568E-13 0.142E-13 -.888E-13 0.433E+02 -.220E+02 -.927E+02 0.225E-03 -.128E-02 -.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58918 11.00486 6.33255 0.000691 0.004036 -0.004905
10.96669 8.82531 8.52962 -0.000189 0.000672 0.003154
13.71711 10.69737 6.17526 -0.003155 0.005024 0.002589
17.67036 6.64818 4.64567 0.001863 -0.001930 0.003535
15.75028 7.49159 6.95010 -0.000927 -0.008746 -0.003702
15.36481 4.65413 4.02256 -0.002659 -0.000960 -0.000850
10.01710 10.34454 7.99851 0.018225 0.008606 0.009889
12.24524 11.84906 6.26912 -0.004296 0.009282 0.003024
6.85958 10.01740 8.33846 0.032402 -0.013470 -0.006523
5.18951 8.35687 10.18680 0.001748 0.007724 -0.002876
6.73821 7.04292 7.85007 -0.003396 0.008866 -0.001437
17.52741 7.31806 6.40107 -0.001755 0.004524 -0.004843
17.19134 4.86661 4.37622 -0.002679 -0.003408 -0.009565
19.51825 9.71552 6.90545 0.019771 0.004326 0.018972
19.24613 11.89087 8.96631 -0.006071 0.011696 0.019435
18.33505 12.41124 6.12581 -0.000951 -0.018583 0.025246
10.11538 11.55049 9.12740 -0.012062 -0.017260 0.000680
8.43076 9.90641 7.87867 -0.046163 -0.000311 0.004212
12.29463 12.73490 7.69679 -0.001312 -0.003329 -0.001944
12.25508 12.86788 4.95276 -0.011875 0.005074 0.013088
18.38743 6.33802 7.42109 0.009920 -0.022648 -0.003363
18.20611 8.82039 6.47538 -0.015735 -0.015914 -0.005781
17.64722 4.09397 5.79077 -0.003565 -0.007237 0.008441
18.08212 4.12544 3.17854 -0.008959 -0.004374 -0.013300
6.27116 8.44288 8.80971 -0.001682 0.004967 0.001325
6.77492 7.29223 6.14660 -0.013249 0.004214 -0.002810
3.76424 9.32374 10.08031 -0.004667 -0.004870 -0.009850
19.05267 11.33695 7.31130 -0.026350 0.009941 -0.074008
18.66924 12.02603 4.47816 -0.088640 0.039141 0.126593
20.82877 12.28657 9.51207 0.178451 0.040449 0.006386
10.57562 10.19621 5.58202 0.003352 -0.001127 0.001199
9.84038 11.74745 6.00254 -0.001556 -0.005081 0.001660
10.82827 12.19316 8.93131 0.014632 0.012740 -0.003565
10.86677 8.00544 7.80208 -0.000813 -0.002409 0.001180
10.58656 8.46400 9.49720 0.002009 -0.000809 0.000159
12.03808 9.04489 8.65358 -0.000341 -0.001773 0.000657
14.67110 11.24896 6.16449 0.002329 0.007205 0.000837
13.67441 10.08470 5.26144 -0.002508 0.001225 -0.006483
13.74530 10.01425 7.03674 -0.009099 0.009068 0.001511
13.05105 13.32260 7.85046 0.000805 0.005865 0.001103
13.10560 13.04173 4.52115 0.008575 0.005163 -0.006621
6.68696 10.93043 9.50831 0.001129 0.002943 0.001959
6.09498 10.54856 7.17272 -0.001192 0.003886 -0.005958
4.80332 6.92266 10.30979 0.000726 0.000559 0.000889
5.88083 8.84324 11.41549 0.002870 0.003569 0.000213
8.11576 6.60906 8.22371 0.002745 -0.002979 -0.002665
5.74450 5.97457 8.15497 -0.002023 -0.000481 -0.001058
7.56853 7.77044 5.72707 0.001729 0.003639 -0.003878
5.92038 7.50411 5.63623 0.007687 0.003068 0.001928
3.75877 10.27560 10.43644 0.001405 0.005914 -0.001774
3.08412 9.20389 9.33348 0.008718 0.005097 0.012468
17.08794 7.28349 3.95643 -0.000501 0.002472 0.000360
18.73008 6.75105 4.35189 0.003213 -0.000487 -0.001053
18.33945 5.39510 7.15820 0.003848 0.013655 0.005387
15.17793 8.15083 6.28108 0.007861 -0.008759 -0.003369
15.71268 7.92246 7.96217 -0.000482 -0.004142 0.003583
15.24578 6.51392 6.98535 0.004172 -0.004658 0.001197
15.08548 3.59180 3.95309 0.004685 -0.003047 0.002126
15.08701 5.13727 3.07214 -0.005653 -0.002032 0.000297
14.75242 5.11187 4.81400 -0.000155 -0.003016 0.003918
17.73133 3.12730 5.75697 0.005060 0.007569 -0.002847
17.68692 4.04635 2.29682 0.005833 0.002245 0.011690
20.17899 9.14125 8.11548 -0.000250 -0.001493 -0.005600
20.46969 9.70877 5.75546 -0.002143 -0.001385 -0.002783
18.42195 13.13297 9.06603 -0.005304 -0.001609 -0.013305
18.75657 10.83179 9.89195 -0.009620 -0.016801 -0.003505
16.84255 12.39544 6.24076 0.008658 0.005255 -0.004921
18.84520 13.78803 6.39678 -0.000858 -0.007464 -0.012005
18.17770 11.25785 4.03160 -0.050835 -0.059376 -0.048802
19.61507 12.09668 4.11813 0.131018 0.006920 -0.052243
21.47294 11.54228 9.77943 -0.072657 0.072236 -0.028356
21.34005 13.06964 9.10318 -0.069801 -0.096867 0.055651
-----------------------------------------------------------------------------------
total drift: 0.000558 0.028195 0.000544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5392826603 eV
energy without entropy= -383.5788873142 energy(sigma->0) = -383.55248421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.900
16 0.679 0.978 0.238 1.894
17 1.244 2.947 0.011 4.202
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 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.237 0.014 3.215
30 0.963 2.234 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 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 312.284
User time (sec): 307.490
System time (sec): 4.794
Elapsed time (sec): 312.428
Maximum memory used (kb): 2887740.
Average memory used (kb): N/A
Minor page faults: 249851
Major page faults: 0
Voluntary context switches: 5070