iterations/neb0_image03_iter6_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 00:28:47
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 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 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 57 1.10 56 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 1.73
15 0.641 0.595 0.598- 66 1.49 65 1.49 30 1.73 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- 49 1.02 48 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 1.73 16 1.75 15 1.76
29 0.622 0.602 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.01 71 1.01 15 1.73
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
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 0.660- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.427- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.01
72 0.711 0.653 0.607- 30 1.01
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)
0.352955690 0.550259390 0.422161680
0.365549330 0.441286010 0.568624060
0.457242420 0.534825490 0.411698480
0.589011420 0.332393860 0.309715490
0.524991050 0.374624280 0.463327970
0.512163120 0.232700300 0.268164500
0.333918830 0.517253760 0.533234490
0.408188740 0.592427660 0.417959560
0.228682350 0.500874210 0.555888290
0.172976640 0.417835590 0.679131940
0.224609410 0.352151490 0.523351460
0.584237480 0.365954980 0.426708900
0.573058920 0.243320840 0.291760870
0.650624060 0.485832860 0.460357490
0.641462960 0.594514430 0.597714130
0.611197010 0.620558590 0.408239720
0.337154400 0.577520190 0.608482270
0.280960420 0.495293430 0.525275250
0.409801830 0.636774560 0.513077330
0.408502540 0.643314970 0.330189460
0.612886300 0.316877750 0.494732010
0.606865640 0.440985560 0.431695340
0.588302770 0.204677030 0.386062420
0.602756980 0.206294700 0.211898470
0.209022750 0.422155340 0.587319220
0.225827720 0.364561490 0.409769260
0.125462310 0.466163610 0.671989650
0.635098440 0.566887120 0.487393000
0.622202780 0.601516430 0.298588610
0.694454630 0.614325890 0.633979980
0.352505710 0.509825330 0.372125920
0.328017220 0.587412440 0.400163400
0.360945980 0.609676400 0.595418860
0.362224480 0.400291510 0.520120450
0.352875840 0.423228300 0.633120870
0.401263970 0.452265770 0.576902600
0.489041410 0.562438830 0.410940290
0.455826480 0.504207090 0.350739440
0.458208760 0.500654900 0.469121110
0.435039990 0.666117220 0.523357300
0.436856930 0.652084440 0.301410310
0.222882560 0.546531410 0.633893190
0.203147270 0.527434100 0.478181300
0.160093330 0.346118540 0.687307220
0.196016730 0.442156390 0.761057400
0.270532990 0.330464850 0.548276700
0.191483630 0.298738570 0.543663180
0.252274620 0.388524580 0.381821180
0.197358200 0.375192000 0.375766710
0.125279490 0.513758840 0.695770840
0.102802150 0.460203170 0.622229130
0.569597110 0.364164870 0.263758930
0.624340990 0.337542250 0.290119770
0.611313160 0.269760450 0.477226590
0.505894660 0.407592970 0.418767240
0.523762830 0.396133280 0.530819560
0.508195770 0.325740030 0.465696690
0.502833030 0.179597370 0.263516640
0.502921480 0.256873070 0.204797960
0.491742360 0.255613770 0.320902090
0.591017900 0.156343440 0.383817090
0.589572510 0.202304940 0.153179430
0.672627740 0.457040920 0.541028440
0.682334040 0.485426420 0.383721930
0.614075820 0.656702530 0.604497220
0.625226970 0.541566220 0.659654400
0.561471660 0.619706420 0.416086560
0.628170880 0.689383440 0.426564140
0.605925800 0.562749910 0.268751550
0.653969930 0.604843730 0.274466860
0.715707730 0.577203420 0.651916630
0.711282900 0.653350380 0.606917860
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)
0.35295569 0.55025939 0.42216168
0.36554933 0.44128601 0.56862406
0.45724242 0.53482549 0.41169848
0.58901142 0.33239386 0.30971549
0.52499105 0.37462428 0.46332797
0.51216312 0.23270030 0.26816450
0.33391883 0.51725376 0.53323449
0.40818874 0.59242766 0.41795956
0.22868235 0.50087421 0.55588829
0.17297664 0.41783559 0.67913194
0.22460941 0.35215149 0.52335146
0.58423748 0.36595498 0.42670890
0.57305892 0.24332084 0.29176087
0.65062406 0.48583286 0.46035749
0.64146296 0.59451443 0.59771413
0.61119701 0.62055859 0.40823972
0.33715440 0.57752019 0.60848227
0.28096042 0.49529343 0.52527525
0.40980183 0.63677456 0.51307733
0.40850254 0.64331497 0.33018946
0.61288630 0.31687775 0.49473201
0.60686564 0.44098556 0.43169534
0.58830277 0.20467703 0.38606242
0.60275698 0.20629470 0.21189847
0.20902275 0.42215534 0.58731922
0.22582772 0.36456149 0.40976926
0.12546231 0.46616361 0.67198965
0.63509844 0.56688712 0.48739300
0.62220278 0.60151643 0.29858861
0.69445463 0.61432589 0.63397998
0.35250571 0.50982533 0.37212592
0.32801722 0.58741244 0.40016340
0.36094598 0.60967640 0.59541886
0.36222448 0.40029151 0.52012045
0.35287584 0.42322830 0.63312087
0.40126397 0.45226577 0.57690260
0.48904141 0.56243883 0.41094029
0.45582648 0.50420709 0.35073944
0.45820876 0.50065490 0.46912111
0.43503999 0.66611722 0.52335730
0.43685693 0.65208444 0.30141031
0.22288256 0.54653141 0.63389319
0.20314727 0.52743410 0.47818130
0.16009333 0.34611854 0.68730722
0.19601673 0.44215639 0.76105740
0.27053299 0.33046485 0.54827670
0.19148363 0.29873857 0.54366318
0.25227462 0.38852458 0.38182118
0.19735820 0.37519200 0.37576671
0.12527949 0.51375884 0.69577084
0.10280215 0.46020317 0.62222913
0.56959711 0.36416487 0.26375893
0.62434099 0.33754225 0.29011977
0.61131316 0.26976045 0.47722659
0.50589466 0.40759297 0.41876724
0.52376283 0.39613328 0.53081956
0.50819577 0.32574003 0.46569669
0.50283303 0.17959737 0.26351664
0.50292148 0.25687307 0.20479796
0.49174236 0.25561377 0.32090209
0.59101790 0.15634344 0.38381709
0.58957251 0.20230494 0.15317943
0.67262774 0.45704092 0.54102844
0.68233404 0.48542642 0.38372193
0.61407582 0.65670253 0.60449722
0.62522697 0.54156622 0.65965440
0.56147166 0.61970642 0.41608656
0.62817088 0.68938344 0.42656414
0.60592580 0.56274991 0.26875155
0.65396993 0.60484373 0.27446686
0.71570773 0.57720342 0.65191663
0.71128290 0.65335038 0.60691786
position of ions in cartesian coordinates (Angst):
10.58867070 11.00518780 6.33242520
10.96647990 8.82572020 8.52936090
13.71727260 10.69650980 6.17547720
17.67034260 6.64787720 4.64573235
15.74973150 7.49248560 6.94991955
15.36489360 4.65400600 4.02246750
10.01756490 10.34507520 7.99851735
12.24566220 11.84855320 6.26939340
6.86047050 10.01748420 8.33832435
5.18929920 8.35671180 10.18697910
6.73828230 7.04302980 7.85027190
17.52712440 7.31909960 6.40063350
17.19176760 4.86641680 4.37641305
19.51872180 9.71665720 6.90536235
19.24388880 11.89028860 8.96571195
18.33591030 12.41117180 6.12359580
10.11463200 11.55040380 9.12723405
8.42881260 9.90586860 7.87912875
12.29405490 12.73549120 7.69615995
12.25507620 12.86629940 4.95284190
18.38658900 6.33755500 7.42098015
18.20596920 8.81971120 6.47543010
17.64908310 4.09354060 5.79093630
18.08270940 4.12589400 3.17847705
6.27068250 8.44310680 8.80978830
6.77483160 7.29122980 6.14653890
3.76386930 9.32327220 10.07984475
19.05295320 11.33774240 7.31089500
18.66608340 12.03032860 4.47882915
20.83363890 12.28651780 9.50969970
10.57517130 10.19650660 5.58188880
9.84051660 11.74824880 6.00245100
10.82837940 12.19352800 8.93128290
10.86673440 8.00583020 7.80180675
10.58627520 8.46456600 9.49681305
12.03791910 9.04531540 8.65353900
14.67124230 11.24877660 6.16410435
13.67479440 10.08414180 5.26109160
13.74626280 10.01309800 7.03681665
13.05119970 13.32234440 7.85035950
13.10570790 13.04168880 4.52115465
6.68647680 10.93062820 9.50839785
6.09441810 10.54868200 7.17271950
4.80279990 6.92237080 10.30960830
5.88050190 8.84312780 11.41586100
8.11598970 6.60929700 8.22415050
5.74450890 5.97477140 8.15494770
7.56823860 7.77049160 5.72731770
5.92074600 7.50384000 5.63650065
3.75838470 10.27517680 10.43656260
3.08406450 9.20406340 9.33343695
17.08791330 7.28329740 3.95638395
18.73022970 6.75084500 4.35179655
18.33939480 5.39520900 7.15839885
15.17683980 8.15185940 6.28150860
15.71288490 7.92266560 7.96229340
15.24587310 6.51480060 6.98545035
15.08499090 3.59194740 3.95274960
15.08764440 5.13746140 3.07196940
14.75227080 5.11227540 4.81353135
17.73053700 3.12686880 5.75725635
17.68717530 4.04609880 2.29769145
20.17883220 9.14081840 8.11542660
20.47002120 9.70852840 5.75582895
18.42227460 13.13405060 9.06745830
18.75680910 10.83132440 9.89481600
16.84414980 12.39412840 6.24129840
18.84512640 13.78766880 6.39846210
18.17777400 11.25499820 4.03127325
19.61909790 12.09687460 4.11700290
21.47123190 11.54406840 9.77874945
21.33848700 13.06700760 9.10376790
--------------------------------------------------------------------------------------------------------
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 2396
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) : 0.1618493E+04 (-0.4227518E+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 = 14649.00244454
-Hartree energ DENC = -20167.37700107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68494416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02680645
eigenvalues EBANDS = -932.64052443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.49300894 eV
energy without entropy = 1618.51981539 energy(sigma->0) = 1618.50194442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320901E+04 (-0.1243597E+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 = 14649.00244454
-Hartree energ DENC = -20167.37700107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68494416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065836
eigenvalues EBANDS = -2253.61902761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.59197056 eV
energy without entropy = 297.54131220 energy(sigma->0) = 297.57508444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549696E+03 (-0.6513663E+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 = 14649.00244454
-Hartree energ DENC = -20167.37700107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68494416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01743621
eigenvalues EBANDS = -2908.55538211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37760609 eV
energy without entropy = -357.39504229 energy(sigma->0) = -357.38341816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604078E+02 (-0.7572228E+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 = 14649.00244454
-Hartree energ DENC = -20167.37700107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68494416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033650
eigenvalues EBANDS = -2984.60906259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41838628 eV
energy without entropy = -433.44872278 energy(sigma->0) = -433.42849844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738244E+01 (-0.1736042E+01)
number of electron 183.9999961 magnetization
augmentation part 8.2980245 magnetization
Broyden mixing:
rms(total) = 0.42682E+01 rms(broyden)= 0.42657E+01
rms(prec ) = 0.44286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20167.37700107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68494416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057310
eigenvalues EBANDS = -2986.34754357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15663066 eV
energy without entropy = -435.18720376 energy(sigma->0) = -435.16682169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606280E+02 (-0.1514430E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3939844 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21211E+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 = 14649.00244454
-Hartree energ DENC = -20594.44195447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05259278
PAW double counting = 10128.50862742 -9983.02844121
entropy T*S EENTRO = 0.04101366
eigenvalues EBANDS = -2533.46982007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09383176 eV
energy without entropy = -389.13484541 energy(sigma->0) = -389.10750298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3498530E+01 (-0.1231319E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1021287 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20733.70968625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22691328
PAW double counting = 15024.71569508 -14879.94861325
entropy T*S EENTRO = 0.04052761
eigenvalues EBANDS = -2398.16428843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59530183 eV
energy without entropy = -385.63582943 energy(sigma->0) = -385.60881103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1447703E+01 (-0.2344337E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1982749 magnetization
Broyden mixing:
rms(total) = 0.43128E+00 rms(broyden)= 0.43120E+00
rms(prec ) = 0.45069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2570 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20804.91609400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24854924
PAW double counting = 17264.34499764 -17119.79029069
entropy T*S EENTRO = 0.02841357
eigenvalues EBANDS = -2329.30732513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14759924 eV
energy without entropy = -384.17601281 energy(sigma->0) = -384.15707043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5482458E+00 (-0.1306867E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1700135 magnetization
Broyden mixing:
rms(total) = 0.10779E+00 rms(broyden)= 0.10765E+00
rms(prec ) = 0.12645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3082 1.0597 0.9812 0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20883.70135294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37598932
PAW double counting = 18913.31607613 -18769.05950362
entropy T*S EENTRO = 0.01263975
eigenvalues EBANDS = -2253.78735221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59935343 eV
energy without entropy = -383.61199318 energy(sigma->0) = -383.60356668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6112019E-01 (-0.1155382E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1568681 magnetization
Broyden mixing:
rms(total) = 0.77974E-01 rms(broyden)= 0.77945E-01
rms(prec ) = 0.94053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
2.2164 1.4439 1.0870 1.0870 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20902.54099429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96023883
PAW double counting = 19017.15540857 -18872.87186432
entropy T*S EENTRO = 0.01902369
eigenvalues EBANDS = -2235.50419586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53823324 eV
energy without entropy = -383.55725693 energy(sigma->0) = -383.54457447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3588771E-01 (-0.7062910E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1585676 magnetization
Broyden mixing:
rms(total) = 0.52342E-01 rms(broyden)= 0.52263E-01
rms(prec ) = 0.67204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.1203 1.7720 1.1731 1.1731 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20919.40145270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24848316
PAW double counting = 18991.19693625 -18846.82810375
entropy T*S EENTRO = 0.04000239
eigenvalues EBANDS = -2219.00236100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50234553 eV
energy without entropy = -383.54234791 energy(sigma->0) = -383.51567966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1442680E-01 (-0.5630935E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1543556 magnetization
Broyden mixing:
rms(total) = 0.61493E-01 rms(broyden)= 0.61351E-01
rms(prec ) = 0.71776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.1055 1.8844 1.1121 1.1121 0.9300 0.9300 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20933.09019782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53093676
PAW double counting = 18990.75982634 -18846.36119764
entropy T*S EENTRO = 0.03760304
eigenvalues EBANDS = -2205.60903954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48791873 eV
energy without entropy = -383.52552176 energy(sigma->0) = -383.50045307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5055365E-02 (-0.4026878E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1524027 magnetization
Broyden mixing:
rms(total) = 0.33412E-01 rms(broyden)= 0.33211E-01
rms(prec ) = 0.45401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.3902 2.3902 1.1262 1.1262 0.8629 0.9526 0.9526 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20937.93263122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62448097
PAW double counting = 18993.70661520 -18849.29996116
entropy T*S EENTRO = 0.04057928
eigenvalues EBANDS = -2200.86609656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48286336 eV
energy without entropy = -383.52344264 energy(sigma->0) = -383.49638979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1170172E-03 (-0.2858117E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1518062 magnetization
Broyden mixing:
rms(total) = 0.50936E-01 rms(broyden)= 0.50773E-01
rms(prec ) = 0.59196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.5968 2.5968 1.1027 1.1027 1.0700 1.0700 0.7884 0.7884 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20951.12119380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81957082
PAW double counting = 18973.57634325 -18829.13124665
entropy T*S EENTRO = 0.03767617
eigenvalues EBANDS = -2187.90828031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48298038 eV
energy without entropy = -383.52065655 energy(sigma->0) = -383.49553910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1998693E-02 (-0.2568697E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1508205 magnetization
Broyden mixing:
rms(total) = 0.43618E-01 rms(broyden)= 0.43426E-01
rms(prec ) = 0.50196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.9109 2.6683 1.1364 1.1364 1.0934 1.0934 0.9783 0.6834 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20958.79344373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93473787
PAW double counting = 18959.01761539 -18814.56021079
entropy T*S EENTRO = 0.04073694
eigenvalues EBANDS = -2180.36856488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48497907 eV
energy without entropy = -383.52571601 energy(sigma->0) = -383.49855805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1874124E-02 (-0.1986106E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1499607 magnetization
Broyden mixing:
rms(total) = 0.14821E-01 rms(broyden)= 0.14648E-01
rms(prec ) = 0.20143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
3.3066 2.4883 1.0347 1.0347 1.1950 1.1950 1.0150 1.0150 0.6982 0.3362
0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20965.37821153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02080811
PAW double counting = 18951.36053985 -18806.89359369
entropy T*S EENTRO = 0.03841573
eigenvalues EBANDS = -2173.87896180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48685320 eV
energy without entropy = -383.52526893 energy(sigma->0) = -383.49965844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8909936E-02 (-0.3192460E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1491551 magnetization
Broyden mixing:
rms(total) = 0.14380E-01 rms(broyden)= 0.14354E-01
rms(prec ) = 0.18499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
3.6021 2.4907 1.3300 1.3300 1.1322 1.1322 1.0143 0.9558 0.9558 0.6686
0.3394 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20970.65437464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07841067
PAW double counting = 18949.05419088 -18804.58632162
entropy T*S EENTRO = 0.03807936
eigenvalues EBANDS = -2168.66989792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49576313 eV
energy without entropy = -383.53384249 energy(sigma->0) = -383.50845625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1173275E-01 (-0.1805370E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1490892 magnetization
Broyden mixing:
rms(total) = 0.10819E-01 rms(broyden)= 0.10816E-01
rms(prec ) = 0.13588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
4.7270 2.4863 2.1919 1.1648 1.1648 1.1398 1.1398 0.9770 0.9770 0.9133
0.6683 0.3393 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20976.19063660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10497870
PAW double counting = 18938.53382325 -18794.06162319
entropy T*S EENTRO = 0.03819502
eigenvalues EBANDS = -2163.17638320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50749588 eV
energy without entropy = -383.54569090 energy(sigma->0) = -383.52022756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1065308E-01 (-0.2309296E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1488792 magnetization
Broyden mixing:
rms(total) = 0.69917E-02 rms(broyden)= 0.69145E-02
rms(prec ) = 0.83350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
5.4625 2.6927 2.2845 1.2008 1.2008 1.2780 1.1051 1.1051 0.9276 0.9276
0.9144 0.6831 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20981.98635727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13966354
PAW double counting = 18931.54507590 -18787.07131454
entropy T*S EENTRO = 0.03919397
eigenvalues EBANDS = -2157.42856069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51814896 eV
energy without entropy = -383.55734293 energy(sigma->0) = -383.53121362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6747413E-02 (-0.8892293E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488219 magnetization
Broyden mixing:
rms(total) = 0.61843E-02 rms(broyden)= 0.61807E-02
rms(prec ) = 0.70818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
5.8008 2.6589 2.4655 1.2967 1.2967 0.9696 0.9696 1.1397 1.0557 1.0557
0.8148 0.8148 0.6421 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20983.83550681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13899676
PAW double counting = 18931.43638989 -18786.96260178
entropy T*S EENTRO = 0.03920239
eigenvalues EBANDS = -2155.58552695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52489637 eV
energy without entropy = -383.56409876 energy(sigma->0) = -383.53796384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3076759E-02 (-0.1146035E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1486875 magnetization
Broyden mixing:
rms(total) = 0.38245E-02 rms(broyden)= 0.38220E-02
rms(prec ) = 0.44970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
6.2338 2.9450 2.4647 1.5003 1.5003 1.0640 1.0640 1.0963 1.0265 1.0265
0.9218 0.9218 0.8325 0.6860 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20984.37405149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13897631
PAW double counting = 18935.17558378 -18790.70205628
entropy T*S EENTRO = 0.03899280
eigenvalues EBANDS = -2155.04956837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52797313 eV
energy without entropy = -383.56696593 energy(sigma->0) = -383.54097073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4296790E-02 (-0.2571994E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1487142 magnetization
Broyden mixing:
rms(total) = 0.15678E-02 rms(broyden)= 0.15543E-02
rms(prec ) = 0.20412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
7.3053 3.4690 2.2926 2.2234 1.2078 1.2078 1.0220 1.0220 1.1633 1.1633
0.9204 0.9204 0.8704 0.8704 0.6731 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20984.97093775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13315076
PAW double counting = 18939.02276095 -18794.54894747
entropy T*S EENTRO = 0.03881478
eigenvalues EBANDS = -2154.45126132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53226992 eV
energy without entropy = -383.57108470 energy(sigma->0) = -383.54520818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3112321E-02 (-0.1958512E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1486783 magnetization
Broyden mixing:
rms(total) = 0.25124E-02 rms(broyden)= 0.25038E-02
rms(prec ) = 0.28190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
7.5589 3.6129 2.3196 2.3196 1.3727 1.3727 1.0793 1.0793 1.1202 1.1202
0.9756 0.9756 0.8735 0.8518 0.8518 0.6721 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.38252650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12731353
PAW double counting = 18940.67812889 -18796.20343346
entropy T*S EENTRO = 0.03871379
eigenvalues EBANDS = -2154.03772862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53538224 eV
energy without entropy = -383.57409603 energy(sigma->0) = -383.54828684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9761418E-03 (-0.7009408E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1486698 magnetization
Broyden mixing:
rms(total) = 0.62857E-03 rms(broyden)= 0.61454E-03
rms(prec ) = 0.82174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
7.9807 4.2186 2.4760 2.4760 1.5636 1.0699 1.0699 1.2676 1.2676 1.1669
1.1669 0.9637 0.9637 0.9253 0.8749 0.8749 0.6734 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.41174551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12473839
PAW double counting = 18939.71363161 -18795.23872486
entropy T*S EENTRO = 0.03886275
eigenvalues EBANDS = -2154.00727089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53635838 eV
energy without entropy = -383.57522113 energy(sigma->0) = -383.54931263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9914573E-03 (-0.5823582E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1485806 magnetization
Broyden mixing:
rms(total) = 0.85033E-03 rms(broyden)= 0.84810E-03
rms(prec ) = 0.93720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
8.1627 4.6397 2.5351 2.5351 1.6274 1.3141 1.3141 1.0830 1.0830 1.1720
1.1720 1.0034 1.0034 0.8539 0.8539 0.8937 0.8937 0.6727 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.45672888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12363938
PAW double counting = 18939.81096493 -18795.33619346
entropy T*S EENTRO = 0.03886605
eigenvalues EBANDS = -2153.96204800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53734984 eV
energy without entropy = -383.57621589 energy(sigma->0) = -383.55030519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2330403E-03 (-0.8318048E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1485725 magnetization
Broyden mixing:
rms(total) = 0.38438E-03 rms(broyden)= 0.38380E-03
rms(prec ) = 0.45027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
8.4804 5.0092 2.6699 2.6699 1.5834 1.5834 1.1190 1.1190 1.2623 1.2623
1.0669 1.0669 1.1879 0.9576 0.9576 0.8679 0.8679 0.8807 0.6733 0.3392
0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.46314512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12316787
PAW double counting = 18939.81635670 -18795.34162992
entropy T*S EENTRO = 0.03884111
eigenvalues EBANDS = -2153.95532366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53758288 eV
energy without entropy = -383.57642399 energy(sigma->0) = -383.55052992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2127644E-03 (-0.1424735E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1486155 magnetization
Broyden mixing:
rms(total) = 0.41767E-03 rms(broyden)= 0.41624E-03
rms(prec ) = 0.46178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
8.5421 5.2687 2.8249 2.5885 1.6270 1.6270 1.1418 1.1418 1.2541 1.2541
1.2486 1.0375 1.0375 1.0042 1.0042 0.8632 0.8632 0.9083 0.9083 0.6730
0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.45884944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12253877
PAW double counting = 18939.44588693 -18794.97111987
entropy T*S EENTRO = 0.03881744
eigenvalues EBANDS = -2153.95921961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53779565 eV
energy without entropy = -383.57661309 energy(sigma->0) = -383.55073479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4658241E-04 (-0.2051710E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1486077 magnetization
Broyden mixing:
rms(total) = 0.18496E-03 rms(broyden)= 0.18403E-03
rms(prec ) = 0.21974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
8.7122 5.3860 3.0089 2.6024 1.8311 1.8311 1.1727 1.1727 1.2485 1.2485
1.2113 1.2113 1.0645 1.0645 0.9514 0.9514 0.8828 0.8828 0.9190 0.9190
0.6732 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.46412124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12271593
PAW double counting = 18939.39233942 -18794.91760686
entropy T*S EENTRO = 0.03884105
eigenvalues EBANDS = -2153.95416067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53784223 eV
energy without entropy = -383.57668327 energy(sigma->0) = -383.55078924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6572113E-04 (-0.2754179E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1485795 magnetization
Broyden mixing:
rms(total) = 0.14065E-03 rms(broyden)= 0.14046E-03
rms(prec ) = 0.16169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
8.7855 5.6931 3.4320 2.5281 2.1843 1.9278 1.2228 1.2228 1.3377 1.3377
1.1003 1.1003 1.0807 1.0807 0.9720 0.9720 0.8959 0.8959 0.9371 0.8807
0.8807 0.6732 0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.47062374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12277969
PAW double counting = 18939.18878967 -18794.71410170
entropy T*S EENTRO = 0.03883789
eigenvalues EBANDS = -2153.94773989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53790795 eV
energy without entropy = -383.57674584 energy(sigma->0) = -383.55085391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3018402E-04 (-0.1227206E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1485879 magnetization
Broyden mixing:
rms(total) = 0.14448E-03 rms(broyden)= 0.14418E-03
rms(prec ) = 0.15911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
8.8718 5.9711 3.7291 2.5405 2.5405 1.3293 1.3293 1.4851 1.4851 1.1306
1.1306 1.4111 1.0540 1.0540 0.3392 0.3392 0.9164 0.9164 1.1318 1.0959
0.9004 0.9004 0.6730 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.46912334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12271972
PAW double counting = 18939.15567611 -18794.68099292
entropy T*S EENTRO = 0.03883042
eigenvalues EBANDS = -2153.94919826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53793813 eV
energy without entropy = -383.57676855 energy(sigma->0) = -383.55088161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1780933E-04 (-0.9431124E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1486052 magnetization
Broyden mixing:
rms(total) = 0.17203E-03 rms(broyden)= 0.17195E-03
rms(prec ) = 0.18213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
8.8987 6.2177 4.1006 2.6056 2.6056 1.6889 1.6889 1.1317 1.1317 1.0657
1.0657 1.2138 1.2138 0.3392 0.3392 1.0021 1.0021 1.1300 1.1300 1.1354
0.8846 0.8846 0.6731 0.8926 0.8926 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.47055877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12278328
PAW double counting = 18939.21750928 -18794.74283545
entropy T*S EENTRO = 0.03883350
eigenvalues EBANDS = -2153.94783792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53795594 eV
energy without entropy = -383.57678945 energy(sigma->0) = -383.55090044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8364539E-05 (-0.4225367E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1486052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.00244454
-Hartree energ DENC = -20985.47331198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12287211
PAW double counting = 18939.20879779 -18794.73412985
entropy T*S EENTRO = 0.03883365
eigenvalues EBANDS = -2153.94517618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53796431 eV
energy without entropy = -383.57679796 energy(sigma->0) = -383.55090886
--------------------------------------------------------------------------------------------------------
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 -57.6045 2 -57.5277 3 -57.9204 4 -57.7106 5 -57.6301
6 -58.0381 7 -93.1743 8 -93.4755 9 -93.2699 10 -92.9873
11 -92.9417 12 -93.2508 13 -93.6060 14 -93.3016 15 -93.0330
16 -93.1794 17 -79.4796 18 -79.9076 19 -80.4118 20 -80.1656
21 -79.5652 22 -79.9351 23 -80.5188 24 -80.2997 25 -72.1492
26 -72.3341 27 -72.4761 28 -72.1636 29 -72.6758 30 -72.3653
31 -41.7082 32 -41.6273 33 -43.5305 34 -41.3388 35 -41.2863
36 -41.3704 37 -41.7142 38 -41.7479 39 -41.6882 40 -44.7613
41 -44.5888 42 -40.0296 43 -39.9265 44 -39.9916 45 -39.9845
46 -39.8995 47 -39.9773 48 -43.0475 49 -43.0656 50 -43.1716
51 -43.1921 52 -41.8369 53 -41.7395 54 -43.6431 55 -41.4647
56 -41.4083 57 -41.4775 58 -41.8230 59 -41.8740 60 -41.8062
61 -44.8308 62 -44.7386 63 -40.0644 64 -40.0321 65 -40.0979
66 -40.0680 67 -40.1350 68 -40.1559 69 -43.3451 70 -43.3087
71 -43.1195 72 -43.1399
E-fermi : -5.3245 XC(G=0): -1.0409 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0805 2.00000
2 -24.9240 2.00000
3 -24.5183 2.00000
4 -24.4184 2.00000
5 -24.2694 2.00000
6 -24.2048 2.00000
7 -23.7412 2.00000
8 -23.6820 2.00000
9 -20.8415 2.00000
10 -20.6622 2.00000
11 -20.5428 2.00000
12 -20.4783 2.00000
13 -19.8102 2.00000
14 -19.7100 2.00000
15 -17.3351 2.00000
16 -17.2245 2.00000
17 -16.8437 2.00000
18 -16.7384 2.00000
19 -16.4430 2.00000
20 -16.3487 2.00000
21 -13.7560 2.00000
22 -13.7295 2.00000
23 -13.4734 2.00000
24 -13.3327 2.00000
25 -13.0239 2.00000
26 -12.9527 2.00000
27 -12.5516 2.00000
28 -12.4188 2.00000
29 -12.4158 2.00000
30 -12.3226 2.00000
31 -11.8333 2.00000
32 -11.7486 2.00000
33 -11.7215 2.00000
34 -11.5924 2.00000
35 -11.5329 2.00000
36 -11.4592 2.00000
37 -10.7333 2.00000
38 -10.6221 2.00000
39 -10.3269 2.00000
40 -10.2310 2.00000
41 -10.0479 2.00000
42 -9.9887 2.00000
43 -9.8907 2.00000
44 -9.8098 2.00000
45 -9.8037 2.00000
46 -9.7768 2.00000
47 -9.7123 2.00000
48 -9.6371 2.00000
49 -9.5627 2.00000
50 -9.5049 2.00000
51 -9.3745 2.00000
52 -9.3363 2.00000
53 -9.2814 2.00000
54 -9.1795 2.00000
55 -9.1683 2.00000
56 -9.1057 2.00000
57 -8.8490 2.00000
58 -8.8026 2.00000
59 -8.7605 2.00000
60 -8.7102 2.00000
61 -8.6403 2.00000
62 -8.4779 2.00000
63 -8.3260 2.00000
64 -8.2487 2.00000
65 -8.2304 2.00000
66 -8.1415 2.00000
67 -8.0346 2.00000
68 -8.0243 2.00000
69 -7.8639 2.00000
70 -7.7932 2.00000
71 -7.7464 2.00000
72 -7.5499 2.00000
73 -7.4908 2.00000
74 -7.4050 2.00000
75 -7.3261 2.00000
76 -7.2382 2.00000
77 -7.2088 2.00000
78 -7.1345 2.00000
79 -7.0852 2.00000
80 -7.0083 2.00000
81 -6.8848 2.00000
82 -6.8506 2.00000
83 -6.7248 2.00000
84 -6.6723 2.00000
85 -6.2737 2.00000
86 -6.2401 2.00000
87 -6.0531 2.00000
88 -6.0294 2.00001
89 -5.8477 2.00136
90 -5.5518 2.06822
91 -5.5087 2.02970
92 -5.4593 1.90071
93 -0.9447 -0.00000
94 -0.7352 -0.00000
95 -0.5557 -0.00000
96 -0.4587 -0.00000
97 -0.2874 -0.00000
98 -0.2738 -0.00000
99 -0.1180 -0.00000
100 -0.0501 -0.00000
101 0.0293 0.00000
102 0.1895 0.00000
103 0.2131 0.00000
104 0.2400 0.00000
105 0.2914 0.00000
106 0.3465 0.00000
107 0.4042 0.00000
108 0.4305 0.00000
109 0.4678 0.00000
110 0.4777 0.00000
111 0.5291 0.00000
112 0.5802 0.00000
113 0.6076 0.00000
114 0.6590 0.00000
115 0.7104 0.00000
116 0.7146 0.00000
117 0.7432 0.00000
118 0.7716 0.00000
119 0.8146 0.00000
120 0.8337 0.00000
121 0.8471 0.00000
122 0.8796 0.00000
123 0.9154 0.00000
124 0.9237 0.00000
125 0.9945 0.00000
126 1.0109 0.00000
127 1.0604 0.00000
128 1.0699 0.00000
129 1.0930 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 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.154 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.592 -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 3042.07062 5492.77277 6114.14672 997.15078 1051.95325 -876.65370
Hartree 5124.29620 7515.91495 8345.25356 768.49290 888.88436 -834.96601
E(xc) -724.03780 -723.57117 -724.06380 0.71173 0.40185 0.01211
Local -10147.47831-14970.74375-16463.89342 -1723.28534 -1927.95822 1724.14890
n-local -63.53507 -63.60882 -66.37959 0.23837 0.56300 1.04413
augment 10.08151 9.30662 11.92403 -2.12885 -0.59293 -0.49707
Kinetic 2734.29767 2716.22528 2758.86963 -41.25759 -13.12143 -13.03776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5424411 -10.9413928 -11.3801281 -0.0779949 0.1298697 0.0506054
in kB -2.0547819 -1.9477835 -2.0258870 -0.0138846 0.0231194 0.0090088
external PRESSURE = -2.0094842 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
-----------------------------------------------------------------------------------------------
0.870E+02 -.160E+02 0.116E+03 -.857E+02 0.158E+02 -.113E+03 -.133E+01 0.179E+00 -.337E+01 0.119E-03 -.142E-04 0.333E-04
-.276E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.763E+02 0.175E+01 -.245E+01 0.784E+00 0.105E-03 0.385E-04 0.102E-03
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0.881E+02 0.402E+02 -.644E+02 -.851E+02 -.403E+02 0.636E+02 -.302E+01 0.120E+00 0.851E+00 0.596E-05 -.643E-05 0.906E-04
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0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.149E+01 -.286E+02 0.120E-03 -.156E-03 0.143E-03
0.143E+03 -.404E+01 0.482E+02 -.142E+03 -.588E+01 -.593E+02 -.109E+01 0.994E+01 0.110E+02 0.160E-03 0.313E-05 0.426E-04
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0.128E+03 0.630E+02 -.542E+02 -.128E+03 -.645E+02 0.548E+02 -.255E+00 0.153E+01 -.608E+00 0.291E-03 -.108E-03 -.294E-03
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0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.628E+00 0.424E-04 0.316E-04 -.427E-04
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0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.764E-05 0.123E-05 0.224E-04
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-.310E+02 0.101E+03 -.195E+02 0.308E+02 -.109E+03 0.175E+02 0.262E+00 0.782E+01 0.200E+01 -.910E-05 0.891E-04 0.516E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.324E+01 0.323E+01 0.777E-05 -.648E-05 0.221E-04
0.148E+02 -.944E+01 -.736E+02 -.150E+02 0.115E+02 0.786E+02 0.196E+00 -.210E+01 -.496E+01 -.347E-05 -.111E-04 0.133E-04
0.462E+02 0.605E+02 -.201E+02 -.486E+02 -.653E+02 0.203E+02 0.249E+01 0.475E+01 -.229E+00 0.161E-04 0.205E-04 0.281E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.339E+00 0.140E-04 0.839E-05 0.192E-04
0.364E+02 -.809E+01 0.674E+02 -.378E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 0.128E-05 0.406E-04 -.738E-05
0.585E+02 0.239E+01 -.243E+02 -.616E+02 -.172E+00 0.282E+02 0.304E+01 -.223E+01 -.386E+01 0.339E-05 0.340E-04 0.371E-04
-.214E+02 0.126E+03 -.138E+02 0.222E+02 -.134E+03 0.137E+02 -.785E+00 0.826E+01 0.895E-01 -.698E-05 0.261E-04 0.303E-04
0.163E+02 0.297E+02 0.111E+03 -.195E+02 -.306E+02 -.119E+03 0.318E+01 0.807E+00 0.764E+01 -.206E-04 0.144E-04 -.110E-06
-.562E+02 0.216E+02 -.398E+02 0.575E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.191E-04 0.146E-04 -.980E-05
-.688E+02 0.219E+01 0.334E+02 0.708E+02 -.221E+01 -.358E+02 -.197E+01 0.218E-01 0.237E+01 -.190E-04 0.169E-04 0.341E-04
0.114E+02 -.509E+02 -.264E+02 -.131E+02 0.534E+02 0.266E+02 0.167E+01 -.255E+01 -.276E+00 -.555E-05 -.376E-04 -.214E-04
0.187E+01 0.144E+02 -.518E+02 -.290E+01 -.166E+02 0.537E+02 0.102E+01 0.218E+01 -.195E+01 -.132E-04 0.118E-04 -.358E-04
0.254E+02 -.326E+02 0.121E+01 -.284E+02 0.326E+02 -.967E+00 0.299E+01 0.198E-01 -.249E+00 0.143E-04 -.289E-05 0.488E-05
-.228E+02 -.640E+02 0.596E+00 0.239E+02 0.668E+02 -.615E-01 -.102E+01 -.285E+01 -.554E+00 -.223E-04 -.447E-04 0.652E-05
0.195E+02 0.337E+02 0.654E+02 -.229E+02 -.390E+02 -.685E+02 0.348E+01 0.536E+01 0.319E+01 -.268E-04 0.320E-05 0.102E-04
-.887E+02 -.241E+02 0.529E+02 0.952E+02 0.246E+02 -.555E+02 -.660E+01 -.547E+00 0.258E+01 -.216E-04 -.334E-05 0.253E-04
-.780E+02 0.421E+02 -.381E+02 0.826E+02 -.474E+02 0.401E+02 -.452E+01 0.528E+01 -.203E+01 -.892E-04 0.381E-04 -.543E-04
-.670E+02 -.729E+02 0.138E+02 0.706E+02 0.786E+02 -.166E+02 -.359E+01 -.564E+01 0.281E+01 -.819E-04 -.843E-04 0.328E-05
-----------------------------------------------------------------------------------------------
-.430E+02 0.225E+02 0.921E+02 0.583E-12 0.000E+00 0.242E-12 0.430E+02 -.224E+02 -.921E+02 0.148E-02 -.930E-04 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58867 11.00519 6.33243 0.011244 0.001353 -0.003099
10.96648 8.82572 8.52936 0.005646 -0.000957 0.001302
13.71727 10.69651 6.17548 0.005989 0.005636 -0.000789
17.67034 6.64788 4.64573 0.005930 0.009040 -0.000442
15.74973 7.49249 6.94992 0.008501 -0.003351 -0.005154
15.36489 4.65401 4.02247 0.001343 0.004526 0.001052
10.01756 10.34508 7.99852 -0.048378 -0.018884 -0.004180
12.24566 11.84855 6.26939 -0.017984 -0.000008 0.002094
6.86047 10.01748 8.33832 -0.052619 -0.005965 0.014246
5.18930 8.35671 10.18698 -0.000657 0.008243 -0.008345
6.73828 7.04303 7.85027 -0.007672 0.013184 -0.001047
17.52712 7.31910 6.40063 -0.006896 -0.051218 0.010835
17.19177 4.86642 4.37641 -0.003346 -0.011592 -0.000421
19.51872 9.71666 6.90536 -0.005558 -0.039978 0.028355
19.24389 11.89029 8.96571 0.149090 0.049959 0.099699
18.33591 12.41117 6.12360 -0.035004 0.019314 0.153171
10.11463 11.55040 9.12723 0.020750 0.020071 0.002065
8.42881 9.90587 7.87913 0.092820 0.014709 -0.013109
12.29405 12.73549 7.69616 0.007677 0.000596 0.005334
12.25508 12.86630 4.95284 0.009197 0.017323 -0.007552
18.38659 6.33756 7.42098 0.002603 0.021895 -0.004338
18.20597 8.81971 6.47543 0.027859 0.043702 0.000710
17.64908 4.09354 5.79094 -0.012909 0.010387 -0.003331
18.08271 4.12589 3.17848 0.001761 -0.001185 0.015457
6.27068 8.44311 8.80979 0.004194 0.002055 -0.000910
6.77483 7.29123 6.14654 0.011805 0.006142 0.001912
3.76387 9.32327 10.07984 0.011072 0.011654 0.016778
19.05295 11.33774 7.31089 -0.035789 -0.003392 -0.095721
18.66608 12.03033 4.47883 0.140178 -0.115205 -0.175892
20.83364 12.28652 9.50970 -0.256544 -0.050261 0.015902
10.57517 10.19651 5.58189 0.002074 -0.000170 0.002070
9.84052 11.74825 6.00245 -0.003215 -0.003603 0.000743
10.82838 12.19353 8.93128 -0.014733 -0.011963 0.004094
10.86673 8.00583 7.80181 -0.001262 -0.001317 0.001584
10.58628 8.46457 9.49681 0.000481 -0.002475 0.003321
12.03792 9.04532 8.65354 -0.001904 -0.002322 0.000237
14.67124 11.24878 6.16410 -0.004794 0.001862 0.002750
13.67479 10.08414 5.26109 -0.004353 0.005752 0.001728
13.74626 10.01310 7.03682 -0.009036 0.011772 -0.001771
13.05120 13.32234 7.85036 -0.004622 0.002376 0.001009
13.10571 13.04169 4.52115 -0.009959 0.001082 0.002952
6.68648 10.93063 9.50840 0.003322 0.000751 -0.001488
6.09442 10.54868 7.17272 0.003847 0.001508 0.000480
4.80280 6.92237 10.30961 0.002950 0.002558 0.001913
5.88050 8.84313 11.41586 0.001032 0.002844 -0.000918
8.11599 6.60930 8.22415 0.001006 -0.002484 -0.003809
5.74451 5.97477 8.15495 -0.001705 -0.002377 0.000603
7.56824 7.77049 5.72732 -0.003770 -0.000432 0.000156
5.92075 7.50384 5.63650 -0.008832 0.005699 -0.005268
3.75838 10.27518 10.43656 0.001683 -0.003841 -0.005380
3.08406 9.20406 9.33344 -0.006346 0.000113 -0.006616
17.08791 7.28330 3.95638 0.001284 -0.001282 0.000417
18.73023 6.75084 4.35180 -0.002405 -0.001105 0.000964
18.33939 5.39521 7.15840 0.000747 -0.012594 -0.004476
15.17684 8.15186 6.28151 0.008379 -0.009648 -0.002822
15.71288 7.92267 7.96229 -0.001091 -0.002046 0.003830
15.24587 6.51480 6.98545 -0.000488 -0.011870 -0.000327
15.08499 3.59195 3.95275 0.004393 -0.005816 0.002381
15.08764 5.13746 3.07197 -0.004264 -0.003234 0.001072
14.75227 5.11228 4.81353 0.002134 -0.004985 0.003105
17.73054 3.12687 5.75726 0.007207 -0.004129 -0.002939
17.68718 4.04610 2.29769 -0.006709 -0.001059 -0.019212
20.17883 9.14082 8.11543 -0.002743 0.004447 -0.011417
20.47002 9.70853 5.75583 -0.000496 0.002791 -0.010456
18.42227 13.13405 9.06746 -0.007566 -0.008917 -0.016444
18.75681 10.83132 9.89482 -0.006058 -0.002777 -0.024722
16.84415 12.39413 6.24130 -0.001608 0.006468 -0.006584
18.84513 13.78767 6.39846 0.000325 -0.008067 -0.019697
18.17777 11.25500 4.03127 0.022040 0.074586 0.034321
19.61910 12.09687 4.11700 -0.136587 -0.002679 0.055365
21.47123 11.54407 9.77875 0.071278 -0.068707 0.022040
21.33849 13.06701 9.10377 0.076061 0.097497 -0.047373
-----------------------------------------------------------------------------------
total drift: -0.007387 0.026847 0.005446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5379643069 eV
energy without entropy= -383.5767979577 energy(sigma->0) = -383.55090886
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
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 1.959
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.245 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 2.947 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 2.945 0.010 4.200
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 3.179
29 0.964 2.232 0.014 3.210
30 0.963 2.238 0.014 3.215
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 0.154 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 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
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): 307.448
User time (sec): 303.045
System time (sec): 4.403
Elapsed time (sec): 307.632
Maximum memory used (kb): 2863660.
Average memory used (kb): N/A
Minor page faults: 253264
Major page faults: 0
Voluntary context switches: 5410