iterations/neb0_image02_iter1_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 00:02:19
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 0.351 0.555 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.238 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.201 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 15 1.75 16 1.76
29 0.624 0.597 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.609 0.634- 72 1.02 71 1.02 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.11
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 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)
0.351106200 0.555084570 0.421889490
0.363703620 0.446116620 0.568339860
0.455418770 0.539601510 0.411428680
0.590855190 0.327573740 0.309975640
0.526822690 0.369842640 0.463590400
0.514002020 0.227883140 0.268426830
0.332069710 0.522082020 0.532945500
0.406347870 0.597201540 0.417704400
0.226819450 0.505707930 0.555618310
0.171132600 0.422631260 0.678896030
0.222774000 0.356974980 0.523116520
0.586078910 0.361143270 0.426956890
0.574904280 0.238487350 0.292066290
0.652455970 0.481027790 0.460633070
0.643208470 0.589654660 0.598009240
0.613076480 0.615762840 0.408223550
0.335308910 0.582354220 0.608211290
0.279148680 0.500093390 0.525010220
0.407945410 0.641623500 0.512800470
0.406668380 0.648090000 0.329917740
0.614705000 0.312070160 0.494983140
0.608726750 0.436179040 0.431982520
0.590186070 0.199856300 0.386338540
0.604622240 0.201491380 0.212177910
0.207168900 0.426986720 0.587051410
0.223992230 0.369341150 0.409499300
0.123626170 0.470966530 0.671714530
0.636962760 0.562108780 0.487712770
0.624065600 0.596720960 0.298649430
0.696233750 0.609470510 0.634168940
0.350658000 0.514651940 0.371855910
0.326173890 0.592257170 0.399890690
0.359096050 0.614486860 0.595154890
0.360383020 0.405118600 0.519841750
0.351029120 0.428059800 0.632843740
0.399415820 0.457093910 0.576633270
0.487199100 0.567250300 0.410653920
0.453992690 0.509011460 0.350457060
0.456383250 0.505439950 0.468859610
0.433203230 0.670928050 0.523087380
0.435010510 0.656899580 0.301146730
0.221030250 0.551351660 0.633633290
0.201293920 0.532250340 0.477922060
0.158240880 0.350935970 0.687028870
0.194168290 0.446970220 0.760796680
0.268699360 0.335286310 0.548025450
0.189639530 0.303557150 0.543390230
0.250425370 0.393342840 0.381559900
0.195517010 0.380006750 0.375492560
0.123428060 0.518552540 0.695496490
0.100952550 0.465031700 0.621950960
0.571439790 0.359342270 0.264033280
0.626182620 0.332719930 0.290386070
0.613153940 0.264930070 0.477499980
0.507707490 0.402818680 0.419034110
0.525608390 0.391322800 0.531107900
0.510036030 0.320933940 0.465973190
0.504665260 0.174780260 0.263770050
0.504771730 0.252066230 0.205050380
0.493579600 0.250812520 0.321153730
0.592842450 0.151509750 0.384091690
0.591413110 0.197480010 0.153457830
0.674462370 0.452212930 0.541278170
0.684189190 0.480598610 0.383989480
0.615937730 0.651915660 0.604816820
0.627083050 0.536743240 0.660044350
0.563340470 0.614848190 0.416407250
0.630005310 0.684538580 0.426931280
0.607811550 0.557973070 0.269132320
0.655747980 0.600029270 0.274837810
0.717599240 0.572314940 0.652225120
0.713177670 0.648623770 0.607105150
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)
0.35110620 0.55508457 0.42188949
0.36370362 0.44611662 0.56833986
0.45541877 0.53960151 0.41142868
0.59085519 0.32757374 0.30997564
0.52682269 0.36984264 0.46359040
0.51400202 0.22788314 0.26842683
0.33206971 0.52208202 0.53294550
0.40634787 0.59720154 0.41770440
0.22681945 0.50570793 0.55561831
0.17113260 0.42263126 0.67889603
0.22277400 0.35697498 0.52311652
0.58607891 0.36114327 0.42695689
0.57490428 0.23848735 0.29206629
0.65245597 0.48102779 0.46063307
0.64320847 0.58965466 0.59800924
0.61307648 0.61576284 0.40822355
0.33530891 0.58235422 0.60821129
0.27914868 0.50009339 0.52501022
0.40794541 0.64162350 0.51280047
0.40666838 0.64809000 0.32991774
0.61470500 0.31207016 0.49498314
0.60872675 0.43617904 0.43198252
0.59018607 0.19985630 0.38633854
0.60462224 0.20149138 0.21217791
0.20716890 0.42698672 0.58705141
0.22399223 0.36934115 0.40949930
0.12362617 0.47096653 0.67171453
0.63696276 0.56210878 0.48771277
0.62406560 0.59672096 0.29864943
0.69623375 0.60947051 0.63416894
0.35065800 0.51465194 0.37185591
0.32617389 0.59225717 0.39989069
0.35909605 0.61448686 0.59515489
0.36038302 0.40511860 0.51984175
0.35102912 0.42805980 0.63284374
0.39941582 0.45709391 0.57663327
0.48719910 0.56725030 0.41065392
0.45399269 0.50901146 0.35045706
0.45638325 0.50543995 0.46885961
0.43320323 0.67092805 0.52308738
0.43501051 0.65689958 0.30114673
0.22103025 0.55135166 0.63363329
0.20129392 0.53225034 0.47792206
0.15824088 0.35093597 0.68702887
0.19416829 0.44697022 0.76079668
0.26869936 0.33528631 0.54802545
0.18963953 0.30355715 0.54339023
0.25042537 0.39334284 0.38155990
0.19551701 0.38000675 0.37549256
0.12342806 0.51855254 0.69549649
0.10095255 0.46503170 0.62195096
0.57143979 0.35934227 0.26403328
0.62618262 0.33271993 0.29038607
0.61315394 0.26493007 0.47749998
0.50770749 0.40281868 0.41903411
0.52560839 0.39132280 0.53110790
0.51003603 0.32093394 0.46597319
0.50466526 0.17478026 0.26377005
0.50477173 0.25206623 0.20505038
0.49357960 0.25081252 0.32115373
0.59284245 0.15150975 0.38409169
0.59141311 0.19748001 0.15345783
0.67446237 0.45221293 0.54127817
0.68418919 0.48059861 0.38398948
0.61593773 0.65191566 0.60481682
0.62708305 0.53674324 0.66004435
0.56334047 0.61484819 0.41640725
0.63000531 0.68453858 0.42693128
0.60781155 0.55797307 0.26913232
0.65574798 0.60002927 0.27483781
0.71759924 0.57231494 0.65222512
0.71317767 0.64862377 0.60710515
position of ions in cartesian coordinates (Angst):
10.53318600 11.10169140 6.32834235
10.91110860 8.92233240 8.52509790
13.66256310 10.79203020 6.17143020
17.72565570 6.55147480 4.64963460
15.80468070 7.39685280 6.95385600
15.42006060 4.55766280 4.02640245
9.96209130 10.44164040 7.99418250
12.19043610 11.94403080 6.26556600
6.80458350 10.11415860 8.33427465
5.13397800 8.45262520 10.18344045
6.68322000 7.13949960 7.84674780
17.58236730 7.22286540 6.40435335
17.24712840 4.76974700 4.38099435
19.57367910 9.62055580 6.90949605
19.29625410 11.79309320 8.97013860
18.39229440 12.31525680 6.12335325
10.05926730 11.64708440 9.12316935
8.37446040 10.00186780 7.87515330
12.23836230 12.83247000 7.69200705
12.20005140 12.96180000 4.94876610
18.44115000 6.24140320 7.42474710
18.26180250 8.72358080 6.47973780
17.70558210 3.99712600 5.79507810
18.13866720 4.02982760 3.18266865
6.21506700 8.53973440 8.80577115
6.71976690 7.38682300 6.14248950
3.70878510 9.41933060 10.07571795
19.10888280 11.24217560 7.31569155
18.72196800 11.93441920 4.47974145
20.88701250 12.18941020 9.51253410
10.51974000 10.29303880 5.57783865
9.78521670 11.84514340 5.99836035
10.77288150 12.28973720 8.92732335
10.81149060 8.10237200 7.79762625
10.53087360 8.56119600 9.49265610
11.98247460 9.14187820 8.64949905
14.61597300 11.34500600 6.15980880
13.61978070 10.18022920 5.25685590
13.69149750 10.10879900 7.03289415
12.99609690 13.41856100 7.84631070
13.05031530 13.13799160 4.51720095
6.63090750 11.02703320 9.50449935
6.03881760 10.64500680 7.16883090
4.74722640 7.01871940 10.30543305
5.82504870 8.93940440 11.41195020
8.06098080 6.70572620 8.22038175
5.68918590 6.07114300 8.15085345
7.51276110 7.86685680 5.72339850
5.86551030 7.60013500 5.63238840
3.70284180 10.37105080 10.43244735
3.02857650 9.30063400 9.32926440
17.14319370 7.18684540 3.96049920
18.78547860 6.65439860 4.35579105
18.39461820 5.29860140 7.16249970
15.23122470 8.05637360 6.28551165
15.76825170 7.82645600 7.96661850
15.30108090 6.41867880 6.98959785
15.13995780 3.49560520 3.95655075
15.14315190 5.04132460 3.07575570
14.80738800 5.01625040 4.81730595
17.78527350 3.03019500 5.76137535
17.74239330 3.94960020 2.30186745
20.23387110 9.04425860 8.11917255
20.52567570 9.61197220 5.75984220
18.47813190 13.03831320 9.07225230
18.81249150 10.73486480 9.90066525
16.90021410 12.29696380 6.24610875
18.90015930 13.69077160 6.40396920
18.23434650 11.15946140 4.03698480
19.67243940 12.00058540 4.12256715
21.52797720 11.44629880 9.78337680
21.39533010 12.97247540 9.10657725
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 4248 (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) : 0.1617834E+04 (-0.4227154E+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 = 14450.83083080
-Hartree energ DENC = -19969.45047506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63243811
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02945604
eigenvalues EBANDS = -932.99960268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.83368732 eV
energy without entropy = 1617.86314336 energy(sigma->0) = 1617.84350600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321032E+04 (-0.1243747E+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 = 14450.83083080
-Hartree energ DENC = -19969.45047506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63243811
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04619526
eigenvalues EBANDS = -2254.10746142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.80147987 eV
energy without entropy = 296.75528461 energy(sigma->0) = 296.78608145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547768E+03 (-0.6510500E+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 = 14450.83083080
-Hartree energ DENC = -19969.45047506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63243811
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02063132
eigenvalues EBANDS = -2908.85866669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.97528934 eV
energy without entropy = -357.99592065 energy(sigma->0) = -357.98216644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7550069E+02 (-0.7518697E+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 = 14450.83083080
-Hartree energ DENC = -19969.45047506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63243811
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024008
eigenvalues EBANDS = -2984.36896307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47597695 eV
energy without entropy = -433.50621703 energy(sigma->0) = -433.48605698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712211E+01 (-0.1709511E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2933819 magnetization
Broyden mixing:
rms(total) = 0.42651E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -19969.45047506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63243811
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046479
eigenvalues EBANDS = -2986.08139884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18818801 eV
energy without entropy = -435.21865280 energy(sigma->0) = -435.19834294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606268E+02 (-0.1503420E+02)
number of electron 183.9999975 magnetization
augmentation part 6.3960214 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20396.17860869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97750301
PAW double counting = 10126.33732292 -9980.85282609
entropy T*S EENTRO = 0.03871983
eigenvalues EBANDS = -2533.52015281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12550544 eV
energy without entropy = -389.16422527 energy(sigma->0) = -389.13841205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3515253E+01 (-0.1246492E+01)
number of electron 183.9999975 magnetization
augmentation part 6.1011322 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20536.11973165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.19784186
PAW double counting = 15031.72200377 -14886.95710780
entropy T*S EENTRO = 0.03893879
eigenvalues EBANDS = -2397.56473416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61025281 eV
energy without entropy = -385.64919159 energy(sigma->0) = -385.62323240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1443244E+01 (-0.2339071E+00)
number of electron 183.9999974 magnetization
augmentation part 6.1976051 magnetization
Broyden mixing:
rms(total) = 0.42778E+00 rms(broyden)= 0.42772E+00
rms(prec ) = 0.44685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.2680 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20607.43518159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20380488
PAW double counting = 17255.87575860 -17111.31983543
entropy T*S EENTRO = 0.02139546
eigenvalues EBANDS = -2328.58548746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16700915 eV
energy without entropy = -384.18840461 energy(sigma->0) = -384.17414097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5822741E+00 (-0.7605417E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1675234 magnetization
Broyden mixing:
rms(total) = 0.10481E+00 rms(broyden)= 0.10465E+00
rms(prec ) = 0.12341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
2.3139 1.0351 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20687.52707543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38984439
PAW double counting = 18920.22492250 -18775.96930996
entropy T*S EENTRO = 0.03715515
eigenvalues EBANDS = -2251.81280809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58473506 eV
energy without entropy = -383.62189021 energy(sigma->0) = -383.59712011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5500188E-01 (-0.1304181E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1558777 magnetization
Broyden mixing:
rms(total) = 0.80663E-01 rms(broyden)= 0.80564E-01
rms(prec ) = 0.96792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.2751 1.2850 0.9676 0.9676 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20705.75355346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94310208
PAW double counting = 19012.36519617 -18868.07948724
entropy T*S EENTRO = 0.03929411
eigenvalues EBANDS = -2234.11682125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52973318 eV
energy without entropy = -383.56902730 energy(sigma->0) = -383.54283122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1542550E-01 (-0.1152181E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1533658 magnetization
Broyden mixing:
rms(total) = 0.64712E-01 rms(broyden)= 0.64573E-01
rms(prec ) = 0.80276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
2.0600 1.9074 1.0774 1.0774 0.6086 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20716.20263514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13303929
PAW double counting = 18999.19217001 -18854.85550131
entropy T*S EENTRO = 0.03643944
eigenvalues EBANDS = -2223.89035637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51430769 eV
energy without entropy = -383.55074713 energy(sigma->0) = -383.52645417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1930765E-01 (-0.1507222E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1553019 magnetization
Broyden mixing:
rms(total) = 0.52554E-01 rms(broyden)= 0.52395E-01
rms(prec ) = 0.65640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.3215 2.3215 1.1389 1.1389 0.9826 0.5097 0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20729.91083358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37698716
PAW double counting = 18979.20859695 -18834.81477563
entropy T*S EENTRO = 0.04153048
eigenvalues EBANDS = -2210.46904182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49500004 eV
energy without entropy = -383.53653052 energy(sigma->0) = -383.50884354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4424295E-02 (-0.1815038E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1538660 magnetization
Broyden mixing:
rms(total) = 0.86423E-01 rms(broyden)= 0.86083E-01
rms(prec ) = 0.99277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
2.5950 2.5950 1.0600 1.0600 0.9291 0.9291 0.5044 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20746.31609625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68977213
PAW double counting = 18977.70397536 -18833.26743242
entropy T*S EENTRO = 0.03911704
eigenvalues EBANDS = -2194.41244800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49057575 eV
energy without entropy = -383.52969279 energy(sigma->0) = -383.50361476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9658858E-02 (-0.1560139E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1508373 magnetization
Broyden mixing:
rms(total) = 0.46726E-01 rms(broyden)= 0.46235E-01
rms(prec ) = 0.53602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.6620 2.6620 1.0531 1.0531 0.9507 0.9507 0.5228 0.5228 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20757.20111504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88873239
PAW double counting = 18972.79619247 -18828.34427220
entropy T*S EENTRO = 0.04013605
eigenvalues EBANDS = -2183.73312695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48091689 eV
energy without entropy = -383.52105294 energy(sigma->0) = -383.49429557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2765140E-02 (-0.3286816E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1493610 magnetization
Broyden mixing:
rms(total) = 0.22804E-01 rms(broyden)= 0.22617E-01
rms(prec ) = 0.29607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
3.1339 2.5202 1.0882 1.0882 0.9798 0.9798 0.6749 0.5677 0.5677 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20761.33805668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93482156
PAW double counting = 18961.41396371 -18816.95585894
entropy T*S EENTRO = 0.03984171
eigenvalues EBANDS = -2179.65092978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48368203 eV
energy without entropy = -383.52352373 energy(sigma->0) = -383.49696260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7552409E-02 (-0.4030894E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1490447 magnetization
Broyden mixing:
rms(total) = 0.11890E-01 rms(broyden)= 0.11831E-01
rms(prec ) = 0.17665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
3.7658 2.4979 1.7133 1.1092 1.1092 0.9309 0.9309 0.6845 0.5526 0.5526
0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20768.90101288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01435627
PAW double counting = 18945.15004835 -18800.68001706
entropy T*S EENTRO = 0.03828910
eigenvalues EBANDS = -2172.18543461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49123444 eV
energy without entropy = -383.52952353 energy(sigma->0) = -383.50399747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1401503E-01 (-0.4097119E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1485941 magnetization
Broyden mixing:
rms(total) = 0.13678E-01 rms(broyden)= 0.13662E-01
rms(prec ) = 0.16576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
4.5767 2.5200 2.1740 1.2157 1.0635 1.0635 0.9471 0.7867 0.7867 0.5565
0.5565 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20777.99331533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08993931
PAW double counting = 18928.34177208 -18783.86699843
entropy T*S EENTRO = 0.03804674
eigenvalues EBANDS = -2163.18723023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50524947 eV
energy without entropy = -383.54329621 energy(sigma->0) = -383.51793172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1185498E-01 (-0.3779412E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1483496 magnetization
Broyden mixing:
rms(total) = 0.79589E-02 rms(broyden)= 0.79368E-02
rms(prec ) = 0.97090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
5.2798 2.4738 2.4738 1.2611 1.1003 1.1003 0.8387 0.8387 0.8206 0.8206
0.5559 0.5559 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20783.35408645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11478028
PAW double counting = 18922.57667812 -18778.10142584
entropy T*S EENTRO = 0.03816596
eigenvalues EBANDS = -2157.86375291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51710445 eV
energy without entropy = -383.55527041 energy(sigma->0) = -383.52982644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7023426E-02 (-0.7480660E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1483121 magnetization
Broyden mixing:
rms(total) = 0.54628E-02 rms(broyden)= 0.54168E-02
rms(prec ) = 0.66034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
5.5935 2.7463 2.5361 1.1804 1.1563 1.1563 0.9643 0.9643 0.8891 0.8891
0.7486 0.5560 0.5560 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20785.31705739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11787426
PAW double counting = 18924.26716417 -18779.79188710
entropy T*S EENTRO = 0.03875142
eigenvalues EBANDS = -2155.91150963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52412788 eV
energy without entropy = -383.56287929 energy(sigma->0) = -383.53704501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6314223E-02 (-0.2966585E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1481510 magnetization
Broyden mixing:
rms(total) = 0.34773E-02 rms(broyden)= 0.34767E-02
rms(prec ) = 0.43331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
6.5580 3.0199 2.3871 1.7275 1.2386 1.2386 0.9988 0.9988 0.8911 0.8911
0.8212 0.8212 0.5560 0.5560 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20786.34127973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11376214
PAW double counting = 18930.89358517 -18786.41882231
entropy T*S EENTRO = 0.03861802
eigenvalues EBANDS = -2154.88884177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53044210 eV
energy without entropy = -383.56906012 energy(sigma->0) = -383.54331477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6037137E-02 (-0.3217035E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1483072 magnetization
Broyden mixing:
rms(total) = 0.26313E-02 rms(broyden)= 0.26305E-02
rms(prec ) = 0.31612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
7.2887 3.8124 2.4548 2.4548 1.3176 1.0412 1.0412 1.1055 1.1055 0.8528
0.8528 0.8522 0.8522 0.5560 0.5560 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.18688474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10291583
PAW double counting = 18933.12757390 -18788.65055367
entropy T*S EENTRO = 0.03862029
eigenvalues EBANDS = -2154.04068723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53647924 eV
energy without entropy = -383.57509952 energy(sigma->0) = -383.54935266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4402129E-02 (-0.3438958E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1480990 magnetization
Broyden mixing:
rms(total) = 0.17153E-02 rms(broyden)= 0.16971E-02
rms(prec ) = 0.19652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
7.7353 4.1492 2.4680 2.4680 1.3578 1.3578 1.0525 1.0525 1.0951 1.0951
0.8437 0.8437 0.8264 0.8264 0.5559 0.5559 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.59071152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09663409
PAW double counting = 18936.30284481 -18791.82553279
entropy T*S EENTRO = 0.03839402
eigenvalues EBANDS = -2153.63504637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54088136 eV
energy without entropy = -383.57927538 energy(sigma->0) = -383.55367937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1064146E-02 (-0.6804815E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1480332 magnetization
Broyden mixing:
rms(total) = 0.12333E-02 rms(broyden)= 0.12273E-02
rms(prec ) = 0.13864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
7.9899 4.3144 2.5196 2.5196 1.7497 1.3882 1.0894 1.0894 1.0617 1.0617
0.9430 0.9430 0.8306 0.8306 0.7766 0.5560 0.5560 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.65553035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09519564
PAW double counting = 18935.03236314 -18790.55526510
entropy T*S EENTRO = 0.03849924
eigenvalues EBANDS = -2153.56974447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54194551 eV
energy without entropy = -383.58044475 energy(sigma->0) = -383.55477859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5648741E-03 (-0.2702989E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1480898 magnetization
Broyden mixing:
rms(total) = 0.39753E-03 rms(broyden)= 0.39593E-03
rms(prec ) = 0.50700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
8.3370 4.9901 2.6718 2.6718 2.0000 1.6172 1.0989 1.0989 1.1782 1.0430
1.0430 0.5560 0.5560 0.8864 0.8864 0.8328 0.8328 0.7667 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.65526820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09346348
PAW double counting = 18933.85876637 -18789.38154391
entropy T*S EENTRO = 0.03848561
eigenvalues EBANDS = -2153.56895013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54251038 eV
energy without entropy = -383.58099600 energy(sigma->0) = -383.55533892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3693223E-03 (-0.1824278E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1480978 magnetization
Broyden mixing:
rms(total) = 0.29401E-03 rms(broyden)= 0.29297E-03
rms(prec ) = 0.35640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
8.5227 5.1908 2.8849 2.5801 2.0506 1.5410 1.1466 1.1466 1.0140 1.0140
1.1408 1.1408 0.5560 0.5560 0.8349 0.8349 0.9130 0.8723 0.7988 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.67663943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09335249
PAW double counting = 18933.64703336 -18789.16988839
entropy T*S EENTRO = 0.03848006
eigenvalues EBANDS = -2153.54775420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54287971 eV
energy without entropy = -383.58135977 energy(sigma->0) = -383.55570639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1032038E-03 (-0.2450825E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1480787 magnetization
Broyden mixing:
rms(total) = 0.19753E-03 rms(broyden)= 0.19735E-03
rms(prec ) = 0.24943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7994
8.6743 5.4894 3.3179 2.6068 2.1293 1.6556 1.6556 1.3740 1.0885 1.0885
1.0886 1.0886 0.3418 0.5560 0.5560 0.8775 0.8775 0.8297 0.8297 0.8919
0.7697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.69144032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09372987
PAW double counting = 18933.66555566 -18789.18847508
entropy T*S EENTRO = 0.03848075
eigenvalues EBANDS = -2153.53337020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54298291 eV
energy without entropy = -383.58146366 energy(sigma->0) = -383.55580983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1112128E-03 (-0.4479446E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1480467 magnetization
Broyden mixing:
rms(total) = 0.18116E-03 rms(broyden)= 0.18087E-03
rms(prec ) = 0.20430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7727
8.7243 5.6351 3.3509 2.4574 2.1608 2.1608 1.2607 1.2607 1.1158 1.1158
0.3418 0.5560 0.5560 1.0269 1.0269 1.0253 1.0253 0.8356 0.8356 0.8770
0.8770 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.70106504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09395747
PAW double counting = 18933.57353968 -18789.09651659
entropy T*S EENTRO = 0.03848560
eigenvalues EBANDS = -2153.52403165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54309412 eV
energy without entropy = -383.58157973 energy(sigma->0) = -383.55592266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1817549E-04 (-0.7887403E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1480474 magnetization
Broyden mixing:
rms(total) = 0.15097E-03 rms(broyden)= 0.15069E-03
rms(prec ) = 0.17127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
8.7749 5.8979 3.6993 2.5451 2.5451 2.0897 1.3963 1.3963 1.3337 1.0921
1.0921 0.3418 0.5560 0.5560 1.0612 1.0612 1.1271 0.8310 0.8310 0.8815
0.8815 0.9077 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.70231193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09390244
PAW double counting = 18933.69156244 -18789.21453626
entropy T*S EENTRO = 0.03849248
eigenvalues EBANDS = -2153.52275787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54311230 eV
energy without entropy = -383.58160478 energy(sigma->0) = -383.55594313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3009806E-04 (-0.1415179E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1480650 magnetization
Broyden mixing:
rms(total) = 0.11957E-03 rms(broyden)= 0.11951E-03
rms(prec ) = 0.13145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
8.9120 6.1245 4.0656 2.6113 2.6113 1.8455 1.8455 1.2213 1.2213 1.0875
1.0875 0.3418 0.5560 0.5560 1.1847 1.0227 1.0227 0.8325 0.8325 0.9577
0.9577 0.8947 0.8947 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.69924756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09377461
PAW double counting = 18933.72580981 -18789.24876834
entropy T*S EENTRO = 0.03848940
eigenvalues EBANDS = -2153.52573672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54314240 eV
energy without entropy = -383.58163180 energy(sigma->0) = -383.55597220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9146966E-05 (-0.3956620E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1480650 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83083080
-Hartree energ DENC = -20787.69933001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09376263
PAW double counting = 18933.69809861 -18789.22105852
entropy T*S EENTRO = 0.03848876
eigenvalues EBANDS = -2153.52564940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54315154 eV
energy without entropy = -383.58164030 energy(sigma->0) = -383.55598113
--------------------------------------------------------------------------------------------------------
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 -57.6037 2 -57.5228 3 -57.9234 4 -57.7112 5 -57.6367
6 -58.0413 7 -93.1679 8 -93.4782 9 -93.2668 10 -92.9791
11 -92.9332 12 -93.2527 13 -93.6091 14 -93.2975 15 -93.0279
16 -93.1804 17 -79.4749 18 -79.8995 19 -80.4116 20 -80.1690
21 -79.5683 22 -79.9351 23 -80.5253 24 -80.2992 25 -72.1383
26 -72.3230 27 -72.4652 28 -72.1590 29 -72.6892 30 -72.3634
31 -41.7072 32 -41.6263 33 -43.5326 34 -41.3340 35 -41.2801
36 -41.3672 37 -41.7180 38 -41.7416 39 -41.6899 40 -44.7647
41 -44.5938 42 -40.0255 43 -39.9256 44 -39.9862 45 -39.9790
46 -39.8908 47 -39.9676 48 -43.0379 49 -43.0521 50 -43.1649
51 -43.1796 52 -41.8378 53 -41.7416 54 -43.6435 55 -41.4648
56 -41.4037 57 -41.4780 58 -41.8250 59 -41.8749 60 -41.8085
61 -44.8342 62 -44.7338 63 -40.0590 64 -40.0281 65 -40.0966
66 -40.0741 67 -40.1205 68 -40.1591 69 -43.3851 70 -43.3620
71 -43.0826 72 -43.0977
E-fermi : -5.3139 XC(G=0): -1.0432 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0838 2.00000
2 -24.9244 2.00000
3 -24.5183 2.00000
4 -24.4203 2.00000
5 -24.2709 2.00000
6 -24.1989 2.00000
7 -23.7426 2.00000
8 -23.6763 2.00000
9 -20.8731 2.00000
10 -20.6517 2.00000
11 -20.5209 2.00000
12 -20.4670 2.00000
13 -19.8004 2.00000
14 -19.6995 2.00000
15 -17.3353 2.00000
16 -17.2214 2.00000
17 -16.8406 2.00000
18 -16.7370 2.00000
19 -16.4429 2.00000
20 -16.3476 2.00000
21 -13.7553 2.00000
22 -13.7250 2.00000
23 -13.4726 2.00000
24 -13.3314 2.00000
25 -13.0237 2.00000
26 -12.9436 2.00000
27 -12.5517 2.00000
28 -12.4201 2.00000
29 -12.4146 2.00000
30 -12.3170 2.00000
31 -11.8346 2.00000
32 -11.7666 2.00000
33 -11.7425 2.00000
34 -11.5816 2.00000
35 -11.4984 2.00000
36 -11.4456 2.00000
37 -10.7304 2.00000
38 -10.6158 2.00000
39 -10.3281 2.00000
40 -10.2228 2.00000
41 -10.0443 2.00000
42 -9.9855 2.00000
43 -9.8920 2.00000
44 -9.8085 2.00000
45 -9.7983 2.00000
46 -9.7698 2.00000
47 -9.7081 2.00000
48 -9.6278 2.00000
49 -9.5713 2.00000
50 -9.5067 2.00000
51 -9.3687 2.00000
52 -9.3310 2.00000
53 -9.2893 2.00000
54 -9.1796 2.00000
55 -9.1642 2.00000
56 -9.1024 2.00000
57 -8.8504 2.00000
58 -8.7951 2.00000
59 -8.7572 2.00000
60 -8.7126 2.00000
61 -8.6412 2.00000
62 -8.4733 2.00000
63 -8.3232 2.00000
64 -8.2410 2.00000
65 -8.2276 2.00000
66 -8.1381 2.00000
67 -8.0322 2.00000
68 -8.0258 2.00000
69 -7.8671 2.00000
70 -7.7918 2.00000
71 -7.7469 2.00000
72 -7.5433 2.00000
73 -7.4922 2.00000
74 -7.4052 2.00000
75 -7.3262 2.00000
76 -7.2319 2.00000
77 -7.2053 2.00000
78 -7.1313 2.00000
79 -7.0861 2.00000
80 -7.0033 2.00000
81 -6.8841 2.00000
82 -6.8515 2.00000
83 -6.7202 2.00000
84 -6.6780 2.00000
85 -6.2738 2.00000
86 -6.2318 2.00000
87 -6.0552 2.00000
88 -6.0257 2.00001
89 -5.8612 2.00076
90 -5.5414 2.06827
91 -5.4967 2.02749
92 -5.4494 1.90348
93 -0.9435 -0.00000
94 -0.7444 -0.00000
95 -0.5490 -0.00000
96 -0.4536 -0.00000
97 -0.2903 -0.00000
98 -0.2710 -0.00000
99 -0.1212 -0.00000
100 -0.0575 -0.00000
101 0.0274 0.00000
102 0.1897 0.00000
103 0.2147 0.00000
104 0.2407 0.00000
105 0.2909 0.00000
106 0.3451 0.00000
107 0.3984 0.00000
108 0.4327 0.00000
109 0.4651 0.00000
110 0.4745 0.00000
111 0.5267 0.00000
112 0.5820 0.00000
113 0.6056 0.00000
114 0.6561 0.00000
115 0.7079 0.00000
116 0.7144 0.00000
117 0.7425 0.00000
118 0.7716 0.00000
119 0.8072 0.00000
120 0.8307 0.00000
121 0.8450 0.00000
122 0.8765 0.00000
123 0.9157 0.00000
124 0.9229 0.00000
125 0.9922 0.00000
126 1.0118 0.00000
127 1.0609 0.00000
128 1.0676 0.00000
129 1.0908 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 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 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 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 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
7.262 -3.078 0.015 -0.193 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.155 0.083 -0.001 0.017 0.009
0.015 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -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 3019.47011 5442.62067 5988.72757 976.05754 1040.25535 -851.60730
Hartree 5106.46265 7464.90384 8216.32476 744.65285 877.45347 -810.70786
E(xc) -724.00761 -723.55557 -724.03643 0.72112 0.39956 0.01230
Local -10106.88853-14869.65123-16209.63844 -1678.17456 -1904.80361 1674.84210
n-local -63.59837 -63.56028 -66.29097 0.23432 0.56246 1.04495
augment 10.06950 9.30610 11.92236 -2.13543 -0.59484 -0.49444
Kinetic 2734.14275 2716.02652 2758.84051 -41.28062 -13.01389 -13.06932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5867637 -11.1472144 -11.3878939 0.0752202 0.2584882 0.0204384
in kB -2.0626722 -1.9844238 -2.0272695 0.0133907 0.0460160 0.0036384
external PRESSURE = -2.0247885 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
-----------------------------------------------------------------------------------------------
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0.201E+02 0.344E+02 0.650E+02 -.237E+02 -.398E+02 -.683E+02 0.351E+01 0.542E+01 0.319E+01 -.763E-04 -.765E-04 -.457E-04
-.888E+02 -.239E+02 0.528E+02 0.955E+02 0.244E+02 -.554E+02 -.670E+01 -.555E+00 0.258E+01 0.663E-04 -.522E-05 -.195E-04
-.776E+02 0.419E+02 -.380E+02 0.821E+02 -.471E+02 0.400E+02 -.449E+01 0.521E+01 -.202E+01 0.110E-03 -.182E-03 0.122E-04
-.667E+02 -.725E+02 0.136E+02 0.702E+02 0.781E+02 -.164E+02 -.356E+01 -.557E+01 0.276E+01 0.768E-04 0.136E-03 -.125E-03
-----------------------------------------------------------------------------------------------
-.433E+02 0.223E+02 0.918E+02 0.711E-13 0.455E-12 0.639E-13 0.433E+02 -.223E+02 -.918E+02 -.201E-02 0.395E-03 0.443E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53319 11.10169 6.32834 0.011220 0.008312 -0.002290
10.91111 8.92233 8.52510 0.006997 -0.006074 0.002486
13.66256 10.79203 6.17143 0.010281 0.001267 -0.001510
17.72566 6.55147 4.64963 0.003385 0.009752 0.006673
15.80468 7.39685 6.95386 0.008842 0.007756 0.004816
15.42006 4.55766 4.02640 0.006155 0.001146 -0.002087
9.96209 10.44164 7.99418 -0.055133 -0.010395 0.008251
12.19044 11.94403 6.26557 -0.031279 0.000941 0.008523
6.80458 10.11416 8.33427 -0.029612 -0.032649 0.012006
5.13398 8.45263 10.18344 -0.002512 0.023651 -0.009656
6.68322 7.13950 7.84675 -0.004181 0.013165 -0.024741
17.58237 7.22287 6.40435 -0.010229 -0.043598 0.000379
17.24713 4.76975 4.38099 -0.000102 0.007371 -0.010842
19.57368 9.62056 6.90950 0.011881 -0.022449 0.039409
19.29625 11.79309 8.97014 0.206569 0.077289 0.102888
18.39229 12.31526 6.12335 -0.069530 0.013195 0.255607
10.05927 11.64708 9.12317 0.011445 -0.002304 -0.001283
8.37446 10.00187 7.87515 0.034890 0.003135 -0.006143
12.23836 12.83247 7.69201 0.008479 0.001478 -0.005657
12.20005 12.96180 4.94877 0.002608 0.006206 -0.001488
18.44115 6.24140 7.42475 -0.001592 0.000188 -0.001073
18.26180 8.72358 6.47974 0.009584 0.018886 -0.006393
17.70558 3.99713 5.79508 -0.002524 -0.003537 0.000159
18.13867 4.02983 3.18267 0.004417 0.012602 0.006504
6.21507 8.53973 8.80577 0.005947 0.006035 -0.000075
6.71977 7.38682 6.14249 0.000663 -0.011928 0.000996
3.70879 9.41933 10.07572 -0.001305 -0.002614 0.009826
19.10888 11.24218 7.31569 -0.054376 -0.006954 -0.162584
18.72197 11.93442 4.47974 0.056049 -0.047312 -0.063492
20.88701 12.18941 9.51253 -0.083990 -0.011910 0.001981
10.51974 10.29304 5.57784 -0.001095 -0.000142 0.001330
9.78522 11.84514 5.99836 0.001428 -0.006029 0.001418
10.77288 12.28974 8.92732 -0.000689 0.000913 0.001253
10.81149 8.10237 7.79763 -0.002212 -0.000798 0.001550
10.53087 8.56120 9.49266 -0.000711 -0.001058 0.000154
11.98247 9.14188 8.64950 0.001325 -0.001008 0.000595
14.61597 11.34501 6.15981 -0.000694 0.000254 0.001462
13.61978 10.18023 5.25686 -0.000800 0.000565 0.000135
13.69150 10.10880 7.03289 -0.000185 -0.001204 0.002807
12.99610 13.41856 7.84631 -0.006571 0.001691 0.000275
13.05032 13.13799 4.51720 -0.000260 0.000082 -0.002934
6.63091 11.02703 9.50450 0.003354 0.003725 -0.002881
6.03882 10.64501 7.16883 0.003218 0.005517 -0.005142
4.74723 7.01872 10.30543 0.003167 -0.003598 0.003336
5.82505 8.93940 11.41195 0.002040 0.003619 0.003534
8.06098 6.70573 8.22038 0.001835 -0.002522 -0.002876
5.68919 6.07114 8.15085 0.000516 -0.000573 0.001935
7.51276 7.86686 5.72340 -0.002974 0.000096 0.000258
5.86551 7.60013 5.63239 0.001195 0.001844 0.002894
3.70284 10.37105 10.43245 0.003581 0.000712 -0.001219
3.02858 9.30063 9.32926 0.001029 -0.001118 0.000084
17.14319 7.18685 3.96050 -0.001793 0.001263 -0.003690
18.78548 6.65440 4.35579 0.001860 -0.001148 -0.000188
18.39462 5.29860 7.16250 0.001232 0.004733 -0.001557
15.23122 8.05637 6.28551 -0.003834 0.003336 -0.003570
15.76825 7.82646 7.96662 -0.002048 -0.001255 -0.001614
15.30108 6.41868 6.98960 0.000109 0.001043 -0.003788
15.13996 3.49561 3.95655 0.003272 -0.003778 0.002480
15.14315 5.04132 3.07576 -0.002435 -0.004632 0.005072
14.80739 5.01625 4.81731 0.002116 -0.006446 0.002008
17.78527 3.03020 5.76138 0.008761 0.001656 -0.001430
17.74239 3.94960 2.30187 -0.000975 0.001450 -0.004747
20.23387 9.04426 8.11917 -0.002184 0.003904 -0.009645
20.52568 9.61197 5.75984 -0.007841 0.005911 -0.006203
18.47813 13.03831 9.07225 -0.019552 -0.004234 -0.014402
18.81249 10.73486 9.90067 -0.016970 -0.010809 -0.022124
16.90021 12.29696 6.24611 0.012984 0.007678 -0.020114
18.90016 13.69077 6.40397 0.006592 -0.000845 -0.033935
18.23435 11.15946 4.03698 -0.027069 -0.010151 -0.027361
19.67244 12.00059 4.12257 0.020511 0.003023 -0.019967
21.52798 11.44630 9.78338 -0.019681 0.021348 -0.014135
21.39533 12.97248 9.10658 -0.012600 -0.023666 0.009750
-----------------------------------------------------------------------------------
total drift: -0.002500 -0.016861 0.019672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5431515438 eV
energy without entropy= -383.5816403049 energy(sigma->0) = -383.55598113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
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 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 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 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 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 0.161 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 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 299.742
User time (sec): 295.459
System time (sec): 4.283
Elapsed time (sec): 300.137
Maximum memory used (kb): 2847884.
Average memory used (kb): N/A
Minor page faults: 246031
Major page faults: 0
Voluntary context switches: 4649