iterations/neb0_image05_iter24_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:05:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.431 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.508 0.243 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.610 0.327 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.02 69 1.02 16 1.72
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.289- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.405 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356610430 0.540538260 0.422726250
0.369289820 0.431451130 0.569168020
0.460569250 0.526196130 0.411928880
0.585316500 0.342211530 0.309140240
0.521715600 0.383065030 0.463256620
0.508426380 0.242506780 0.267668480
0.337624170 0.507421800 0.533787880
0.411571320 0.583422010 0.418223740
0.232353240 0.491052740 0.556386890
0.176750880 0.408043220 0.679784580
0.228369130 0.342337010 0.523885330
0.580833570 0.375353780 0.426354970
0.569327840 0.253171770 0.291216370
0.646861870 0.495578770 0.459749830
0.637925850 0.604383490 0.597229360
0.607393880 0.630284030 0.407961490
0.340924480 0.567705040 0.609032710
0.284671870 0.485531180 0.525791610
0.413418430 0.627200970 0.513842470
0.411965920 0.634171030 0.330263390
0.609656020 0.326514810 0.494275400
0.603061010 0.450732400 0.431095840
0.584624030 0.214564680 0.385490600
0.599052350 0.216167790 0.211383060
0.212768750 0.412318090 0.587894450
0.229561110 0.354850310 0.410318760
0.129244380 0.456380790 0.672622320
0.631326300 0.576619540 0.486838930
0.618615270 0.610861340 0.298351510
0.690667300 0.624236970 0.633933570
0.356309420 0.500073030 0.372710850
0.331569190 0.577505680 0.400691160
0.364688480 0.599826210 0.595947920
0.365973790 0.390427720 0.520710850
0.356645150 0.413375110 0.633684940
0.405010970 0.442422220 0.577426620
0.492607810 0.553191810 0.411565360
0.459093010 0.495164470 0.351348110
0.461061160 0.492429540 0.469744320
0.438762900 0.656386340 0.523891620
0.440541630 0.642389340 0.302096240
0.226614950 0.536721210 0.634407270
0.206866300 0.517641440 0.478633060
0.163879120 0.336325040 0.687951950
0.199815680 0.432400780 0.761639470
0.274299080 0.320614380 0.548745220
0.195242890 0.288911150 0.544206740
0.256015330 0.378716480 0.382318230
0.201075340 0.365437390 0.376276460
0.129059360 0.503985730 0.696272660
0.106572900 0.450370150 0.622836820
0.565858160 0.374018290 0.263272130
0.620624610 0.347353290 0.289476080
0.607653640 0.279387110 0.476734140
0.503045680 0.415597310 0.417628230
0.520159310 0.405472700 0.530180320
0.504729330 0.334328790 0.465666940
0.499154740 0.189380540 0.263052360
0.499123820 0.266631690 0.204303370
0.488006030 0.265339020 0.320463160
0.587358480 0.166204320 0.383207780
0.585844330 0.212126440 0.152614050
0.668886220 0.466875150 0.540426810
0.678547540 0.495240890 0.383072760
0.610325670 0.666351520 0.603641050
0.621460470 0.551318680 0.658661120
0.557630090 0.629616720 0.415407290
0.624375180 0.699152910 0.425710660
0.602081720 0.572667630 0.268019260
0.650117580 0.614638460 0.273954920
0.712033430 0.586961660 0.651404040
0.707614530 0.663275560 0.606480440
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)
0.35661043 0.54053826 0.42272625
0.36928982 0.43145113 0.56916802
0.46056925 0.52619613 0.41192888
0.58531650 0.34221153 0.30914024
0.52171560 0.38306503 0.46325662
0.50842638 0.24250678 0.26766848
0.33762417 0.50742180 0.53378788
0.41157132 0.58342201 0.41822374
0.23235324 0.49105274 0.55638689
0.17675088 0.40804322 0.67978458
0.22836913 0.34233701 0.52388533
0.58083357 0.37535378 0.42635497
0.56932784 0.25317177 0.29121637
0.64686187 0.49557877 0.45974983
0.63792585 0.60438349 0.59722936
0.60739388 0.63028403 0.40796149
0.34092448 0.56770504 0.60903271
0.28467187 0.48553118 0.52579161
0.41341843 0.62720097 0.51384247
0.41196592 0.63417103 0.33026339
0.60965602 0.32651481 0.49427540
0.60306101 0.45073240 0.43109584
0.58462403 0.21456468 0.38549060
0.59905235 0.21616779 0.21138306
0.21276875 0.41231809 0.58789445
0.22956111 0.35485031 0.41031876
0.12924438 0.45638079 0.67262232
0.63132630 0.57661954 0.48683893
0.61861527 0.61086134 0.29835151
0.69066730 0.62423697 0.63393357
0.35630942 0.50007303 0.37271085
0.33156919 0.57750568 0.40069116
0.36468848 0.59982621 0.59594792
0.36597379 0.39042772 0.52071085
0.35664515 0.41337511 0.63368494
0.40501097 0.44242222 0.57742662
0.49260781 0.55319181 0.41156536
0.45909301 0.49516447 0.35134811
0.46106116 0.49242954 0.46974432
0.43876290 0.65638634 0.52389162
0.44054163 0.64238934 0.30209624
0.22661495 0.53672121 0.63440727
0.20686630 0.51764144 0.47863306
0.16387912 0.33632504 0.68795195
0.19981568 0.43240078 0.76163947
0.27429908 0.32061438 0.54874522
0.19524289 0.28891115 0.54420674
0.25601533 0.37871648 0.38231823
0.20107534 0.36543739 0.37627646
0.12905936 0.50398573 0.69627266
0.10657290 0.45037015 0.62283682
0.56585816 0.37401829 0.26327213
0.62062461 0.34735329 0.28947608
0.60765364 0.27938711 0.47673414
0.50304568 0.41559731 0.41762823
0.52015931 0.40547270 0.53018032
0.50472933 0.33432879 0.46566694
0.49915474 0.18938054 0.26305236
0.49912382 0.26663169 0.20430337
0.48800603 0.26533902 0.32046316
0.58735848 0.16620432 0.38320778
0.58584433 0.21212644 0.15261405
0.66888622 0.46687515 0.54042681
0.67854754 0.49524089 0.38307276
0.61032567 0.66635152 0.60364105
0.62146047 0.55131868 0.65866112
0.55763009 0.62961672 0.41540729
0.62437518 0.69915291 0.42571066
0.60208172 0.57266763 0.26801926
0.65011758 0.61463846 0.27395492
0.71203343 0.58696166 0.65140404
0.70761453 0.66327556 0.60648044
position of ions in cartesian coordinates (Angst):
10.69831290 10.81076520 6.34089375
11.07869460 8.62902260 8.53752030
13.81707750 10.52392260 6.17893320
17.55949500 6.84423060 4.63710360
15.65146800 7.66130060 6.94884930
15.25279140 4.85013560 4.01502720
10.12872510 10.14843600 8.00681820
12.34713960 11.66844020 6.27335610
6.97059720 9.82105480 8.34580335
5.30252640 8.16086440 10.19676870
6.85107390 6.84674020 7.85827995
17.42500710 7.50707560 6.39532455
17.07983520 5.06343540 4.36824555
19.40585610 9.91157540 6.89624745
19.13777550 12.08766980 8.95844040
18.22181640 12.60568060 6.11942235
10.22773440 11.35410080 9.13549065
8.54015610 9.71062360 7.88687415
12.40255290 12.54401940 7.70763705
12.35897760 12.68342060 4.95395085
18.28968060 6.53029620 7.41413100
18.09183030 9.01464800 6.46643760
17.53872090 4.29129360 5.78235900
17.97157050 4.32335580 3.17074590
6.38306250 8.24636180 8.81841675
6.88683330 7.09700620 6.15478140
3.87733140 9.12761580 10.08933480
18.93978900 11.53239080 7.30258395
18.55845810 12.21722680 4.47527265
20.72001900 12.48473940 9.50900355
10.68928260 10.00146060 5.59066275
9.94707570 11.55011360 6.01036740
10.94065440 11.99652420 8.93921880
10.97921370 7.80855440 7.81066275
10.69935450 8.26750220 9.50527410
12.15032910 8.84844440 8.66139930
14.77823430 11.06383620 6.17348040
13.77279030 9.90328940 5.27022165
13.83183480 9.84859080 7.04616480
13.16288700 13.12772680 7.85837430
13.21624890 12.84778680 4.53144360
6.79844850 10.73442420 9.51610905
6.20598900 10.35282880 7.17949590
4.91637360 6.72650080 10.31927925
5.99447040 8.64801560 11.42459205
8.22897240 6.41228760 8.23117830
5.85728670 5.77822300 8.16310110
7.68045990 7.57432960 5.73477345
6.03226020 7.30874780 5.64414690
3.87178080 10.07971460 10.44408990
3.19718700 9.00740300 9.34255230
16.97574480 7.48036580 3.94908195
18.61873830 6.94706580 4.34214120
18.22960920 5.58774220 7.15101210
15.09137040 8.31194620 6.26442345
15.60477930 8.10945400 7.95270480
15.14187990 6.68657580 6.98500410
14.97464220 3.78761080 3.94578540
14.97371460 5.33263380 3.06455055
14.64018090 5.30678040 4.80694740
17.62075440 3.32408640 5.74811670
17.57532990 4.24252880 2.28921075
20.06658660 9.33750300 8.10640215
20.35642620 9.90481780 5.74609140
18.30977010 13.32703040 9.05461575
18.64381410 11.02637360 9.87991680
16.72890270 12.59233440 6.23110935
18.73125540 13.98305820 6.38565990
18.06245160 11.45335260 4.02028890
19.50352740 12.29276920 4.10932380
21.36100290 11.73923320 9.77106060
21.22843590 13.26551120 9.09720660
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2383
Maximum index for augmentation-charges 4249 (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) : 0.1619393E+04 (-0.4228354E+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 = 15061.92161581
-Hartree energ DENC = -20579.66048512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84256315
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00657032
eigenvalues EBANDS = -932.56750366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.39271269 eV
energy without entropy = 1619.38614237 energy(sigma->0) = 1619.39052258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319507E+04 (-0.1241428E+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 = 15061.92161581
-Hartree energ DENC = -20579.66048512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84256315
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04112742
eigenvalues EBANDS = -2252.10870343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.88607001 eV
energy without entropy = 299.84494259 energy(sigma->0) = 299.87236087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583439E+03 (-0.6548578E+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 = 15061.92161581
-Hartree energ DENC = -20579.66048512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84256315
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01620493
eigenvalues EBANDS = -2910.42772089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.45786993 eV
energy without entropy = -358.47407486 energy(sigma->0) = -358.46327157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7489360E+02 (-0.7461663E+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 = 15061.92161581
-Hartree energ DENC = -20579.66048512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84256315
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035263
eigenvalues EBANDS = -2985.33547173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35147308 eV
energy without entropy = -433.38182571 energy(sigma->0) = -433.36159062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1661690E+01 (-0.1659001E+01)
number of electron 183.9999960 magnetization
augmentation part 8.2891090 magnetization
Broyden mixing:
rms(total) = 0.42640E+01 rms(broyden)= 0.42615E+01
rms(prec ) = 0.44240E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -20579.66048512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84256315
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055929
eigenvalues EBANDS = -2986.99736811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01316280 eV
energy without entropy = -435.04372209 energy(sigma->0) = -435.02334923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4600052E+02 (-0.1496451E+02)
number of electron 183.9999960 magnetization
augmentation part 6.3957984 magnetization
Broyden mixing:
rms(total) = 0.20841E+01 rms(broyden)= 0.20833E+01
rms(prec ) = 0.21220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21005.78128664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15827039
PAW double counting = 10128.76140830 -9983.27318614
entropy T*S EENTRO = 0.04474933
eigenvalues EBANDS = -2535.08591979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01264313 eV
energy without entropy = -389.05739246 energy(sigma->0) = -389.02755958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3489219E+01 (-0.1278112E+01)
number of electron 183.9999959 magnetization
augmentation part 6.0997007 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21146.43769141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38657224
PAW double counting = 15045.94940655 -14901.18226699
entropy T*S EENTRO = 0.04673595
eigenvalues EBANDS = -2398.44950221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52342446 eV
energy without entropy = -385.57016041 energy(sigma->0) = -385.53900311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420027E+01 (-0.2795278E+00)
number of electron 183.9999960 magnetization
augmentation part 6.1969882 magnetization
Broyden mixing:
rms(total) = 0.43364E+00 rms(broyden)= 0.43357E+00
rms(prec ) = 0.45213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.2504 1.0701 1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21216.16393911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32997171
PAW double counting = 17258.17813992 -17113.61910237
entropy T*S EENTRO = 0.02019648
eigenvalues EBANDS = -2331.01198503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10339700 eV
energy without entropy = -384.12359348 energy(sigma->0) = -384.11012916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5789448E+00 (-0.6301527E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1687683 magnetization
Broyden mixing:
rms(total) = 0.98617E-01 rms(broyden)= 0.98541E-01
rms(prec ) = 0.11815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
2.2849 1.0284 1.0284 1.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21295.60261368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46439777
PAW double counting = 18921.97744518 -18777.71762232
entropy T*S EENTRO = 0.03587980
eigenvalues EBANDS = -2254.84526032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52445216 eV
energy without entropy = -383.56033196 energy(sigma->0) = -383.53641210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6094423E-01 (-0.1713624E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1547639 magnetization
Broyden mixing:
rms(total) = 0.75122E-01 rms(broyden)= 0.75071E-01
rms(prec ) = 0.89690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
2.2546 1.3076 0.9059 1.0252 1.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21318.73471643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13635257
PAW double counting = 19024.80834014 -18880.50756428
entropy T*S EENTRO = 0.04315536
eigenvalues EBANDS = -2232.37239670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46350794 eV
energy without entropy = -383.50666330 energy(sigma->0) = -383.47789306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1242640E-01 (-0.5975217E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1544347 magnetization
Broyden mixing:
rms(total) = 0.68908E-01 rms(broyden)= 0.68782E-01
rms(prec ) = 0.83561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.1041 1.7548 1.0856 1.0856 0.7223 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21329.01821888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31057577
PAW double counting = 19007.78360020 -18863.43193085
entropy T*S EENTRO = 0.04600055
eigenvalues EBANDS = -2222.30442973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45108154 eV
energy without entropy = -383.49708209 energy(sigma->0) = -383.46641505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1291667E-01 (-0.1228695E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1540808 magnetization
Broyden mixing:
rms(total) = 0.66448E-01 rms(broyden)= 0.66125E-01
rms(prec ) = 0.79657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
2.2707 2.2707 1.1099 1.1099 0.9107 0.9107 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21340.56125254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51327775
PAW double counting = 18993.68354207 -18849.29102680
entropy T*S EENTRO = 0.04442444
eigenvalues EBANDS = -2210.99045120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43816487 eV
energy without entropy = -383.48258932 energy(sigma->0) = -383.45297302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1033248E-01 (-0.7646962E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1535966 magnetization
Broyden mixing:
rms(total) = 0.57451E-01 rms(broyden)= 0.57196E-01
rms(prec ) = 0.66885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.2862 2.2862 1.1554 1.1554 0.9748 0.9748 0.3131 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21355.51564106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79610105
PAW double counting = 18991.85813209 -18847.42583144
entropy T*S EENTRO = 0.04596976
eigenvalues EBANDS = -2196.34988420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42783239 eV
energy without entropy = -383.47380216 energy(sigma->0) = -383.44315565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.3814860E-02 (-0.4437647E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1513589 magnetization
Broyden mixing:
rms(total) = 0.21740E-01 rms(broyden)= 0.21462E-01
rms(prec ) = 0.31630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.7827 2.6026 1.0358 1.0358 1.0462 1.0462 0.7396 0.3219 0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21360.80419041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89837041
PAW double counting = 18997.20369420 -18852.76817786
entropy T*S EENTRO = 0.04498964
eigenvalues EBANDS = -2191.16202492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42401753 eV
energy without entropy = -383.46900717 energy(sigma->0) = -383.43901408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2976561E-02 (-0.1290993E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1499537 magnetization
Broyden mixing:
rms(total) = 0.20995E-01 rms(broyden)= 0.20965E-01
rms(prec ) = 0.27611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
3.0952 2.5153 1.1587 1.1587 1.1241 1.1241 0.9688 0.6770 0.3057 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21372.21215168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06389520
PAW double counting = 18975.61974918 -18831.15851697
entropy T*S EENTRO = 0.04400371
eigenvalues EBANDS = -2179.94729495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42699409 eV
energy without entropy = -383.47099781 energy(sigma->0) = -383.44166200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1003396E-01 (-0.9299602E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1489117 magnetization
Broyden mixing:
rms(total) = 0.12331E-01 rms(broyden)= 0.12276E-01
rms(prec ) = 0.17522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
3.6422 2.5051 1.4007 1.4007 1.0268 1.0268 1.0357 0.8159 0.8159 0.3058
0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21379.90970747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13512834
PAW double counting = 18962.92783503 -18818.46138913
entropy T*S EENTRO = 0.04417949
eigenvalues EBANDS = -2172.33639572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43702805 eV
energy without entropy = -383.48120754 energy(sigma->0) = -383.45175455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1225746E-01 (-0.2951162E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1482507 magnetization
Broyden mixing:
rms(total) = 0.84689E-02 rms(broyden)= 0.84564E-02
rms(prec ) = 0.11482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
4.7618 2.5214 2.3591 1.0782 1.0782 1.1025 1.1025 0.9191 0.9191 0.7791
0.3061 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21388.55282612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20513866
PAW double counting = 18945.78191810 -18801.31135351
entropy T*S EENTRO = 0.04433816
eigenvalues EBANDS = -2163.77982221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44928551 eV
energy without entropy = -383.49362367 energy(sigma->0) = -383.46406490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1104391E-01 (-0.2719024E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1478374 magnetization
Broyden mixing:
rms(total) = 0.68323E-02 rms(broyden)= 0.68278E-02
rms(prec ) = 0.81770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
5.1722 2.5014 2.5014 1.1847 1.1847 0.9071 0.9071 1.0838 1.0838 0.9661
0.7016 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21394.58096396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24094143
PAW double counting = 18941.23467539 -18796.76483805
entropy T*S EENTRO = 0.04407598
eigenvalues EBANDS = -2157.79754162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46032942 eV
energy without entropy = -383.50440540 energy(sigma->0) = -383.47502142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5952086E-02 (-0.5052859E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1482027 magnetization
Broyden mixing:
rms(total) = 0.54804E-02 rms(broyden)= 0.54786E-02
rms(prec ) = 0.64950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
5.4556 2.5050 2.5050 1.4594 1.4594 0.9559 0.9559 1.0909 1.0909 1.0118
0.7713 0.7527 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21395.87515964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23778582
PAW double counting = 18943.72198199 -18799.25075364
entropy T*S EENTRO = 0.04378883
eigenvalues EBANDS = -2156.50724628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46628151 eV
energy without entropy = -383.51007034 energy(sigma->0) = -383.48087779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7021466E-02 (-0.5575875E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1481173 magnetization
Broyden mixing:
rms(total) = 0.23126E-02 rms(broyden)= 0.23017E-02
rms(prec ) = 0.31525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
6.6334 2.9871 2.2989 2.0292 1.2471 1.2471 1.0878 1.0878 0.9205 0.9205
0.8775 0.8775 0.7314 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21397.03397525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23406065
PAW double counting = 18950.15252190 -18805.67987859
entropy T*S EENTRO = 0.04351913
eigenvalues EBANDS = -2155.35287223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47330298 eV
energy without entropy = -383.51682211 energy(sigma->0) = -383.48780935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4483886E-02 (-0.2464406E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1481722 magnetization
Broyden mixing:
rms(total) = 0.28170E-02 rms(broyden)= 0.28111E-02
rms(prec ) = 0.32279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
6.7670 3.1174 2.1584 2.1584 1.2624 1.2624 0.9967 0.9967 1.0994 1.0994
1.0679 1.0679 0.8357 0.7309 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21397.88439099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22662116
PAW double counting = 18951.13567173 -18806.66173603
entropy T*S EENTRO = 0.04320533
eigenvalues EBANDS = -2154.50047947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47778686 eV
energy without entropy = -383.52099220 energy(sigma->0) = -383.49218864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2194056E-02 (-0.1547115E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1480649 magnetization
Broyden mixing:
rms(total) = 0.18783E-02 rms(broyden)= 0.18771E-02
rms(prec ) = 0.22559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
7.3973 3.7132 2.3179 2.3179 1.3089 1.3089 1.1399 1.1399 1.0694 1.0694
0.9117 0.9117 0.8755 0.8755 0.7156 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.01677452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22294835
PAW double counting = 18950.55609965 -18806.08240420
entropy T*S EENTRO = 0.04285936
eigenvalues EBANDS = -2154.36603095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47998092 eV
energy without entropy = -383.52284027 energy(sigma->0) = -383.49426737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1607325E-02 (-0.7692571E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479692 magnetization
Broyden mixing:
rms(total) = 0.13707E-02 rms(broyden)= 0.13695E-02
rms(prec ) = 0.16664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
7.5895 3.9959 2.4076 2.4076 1.3633 1.3633 1.1308 1.1308 0.9748 0.9748
1.0550 1.0550 0.9396 0.9396 0.8397 0.7259 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.16703055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21978177
PAW double counting = 18951.55893701 -18807.08542094
entropy T*S EENTRO = 0.04256298
eigenvalues EBANDS = -2154.21373992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48158824 eV
energy without entropy = -383.52415122 energy(sigma->0) = -383.49577590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8544083E-03 (-0.4811217E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479782 magnetization
Broyden mixing:
rms(total) = 0.95880E-03 rms(broyden)= 0.95535E-03
rms(prec ) = 0.12089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
7.8685 4.5627 2.5699 2.5699 1.5046 1.5046 1.2612 1.2612 0.9542 0.9542
1.0537 1.0537 0.9299 0.9299 0.9472 0.8212 0.7270 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.17032623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21856545
PAW double counting = 18951.57714551 -18807.10355388
entropy T*S EENTRO = 0.04227481
eigenvalues EBANDS = -2154.20986973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48244265 eV
energy without entropy = -383.52471747 energy(sigma->0) = -383.49653426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.5656528E-03 (-0.4069012E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479835 magnetization
Broyden mixing:
rms(total) = 0.85259E-03 rms(broyden)= 0.85026E-03
rms(prec ) = 0.10642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
8.1909 5.1776 2.9005 2.4680 2.0197 2.0197 1.2020 1.2020 0.9825 0.9825
0.9982 0.9982 1.1096 1.1096 0.9404 0.9016 0.9016 0.7212 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.14761182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21745076
PAW double counting = 18951.21199051 -18806.73837329
entropy T*S EENTRO = 0.04190454
eigenvalues EBANDS = -2154.23169040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48300830 eV
energy without entropy = -383.52491284 energy(sigma->0) = -383.49697648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2705585E-03 (-0.4054946E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479611 magnetization
Broyden mixing:
rms(total) = 0.76051E-03 rms(broyden)= 0.75846E-03
rms(prec ) = 0.93855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7963
8.3687 5.7205 3.2403 2.3854 2.2954 2.2954 1.2105 1.2105 1.1558 1.1558
0.9591 0.9591 1.0083 1.0083 0.3060 0.3060 0.8982 0.8982 0.8855 0.7277
0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.13314894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21799731
PAW double counting = 18950.99841230 -18806.52496469
entropy T*S EENTRO = 0.04148326
eigenvalues EBANDS = -2154.24637951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48327886 eV
energy without entropy = -383.52476212 energy(sigma->0) = -383.49710662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1208775E-03 (-0.4287921E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479682 magnetization
Broyden mixing:
rms(total) = 0.59292E-03 rms(broyden)= 0.59046E-03
rms(prec ) = 0.73362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
8.5440 6.5127 4.2557 2.4395 2.4395 2.3463 1.2584 1.2584 0.3060 0.3060
1.1414 1.1414 0.9803 0.9803 1.1469 1.1469 0.9469 0.9469 0.7225 0.9502
0.8603 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.08984862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21793559
PAW double counting = 18950.62578200 -18806.15240239
entropy T*S EENTRO = 0.04109442
eigenvalues EBANDS = -2154.28928215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48339974 eV
energy without entropy = -383.52449416 energy(sigma->0) = -383.49709788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2074269E-04 (-0.3219677E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479309 magnetization
Broyden mixing:
rms(total) = 0.49356E-03 rms(broyden)= 0.49194E-03
rms(prec ) = 0.58346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
8.8008 7.0282 4.3567 2.5593 2.5593 2.0755 1.2868 1.2868 0.3060 0.3060
1.1759 1.1759 0.9922 0.9922 1.0913 1.0913 1.0367 1.0367 0.9375 0.9375
0.7248 0.7885 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.05293820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21830454
PAW double counting = 18950.51464602 -18806.04117739
entropy T*S EENTRO = 0.04081674
eigenvalues EBANDS = -2154.32639361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48342048 eV
energy without entropy = -383.52423723 energy(sigma->0) = -383.49702606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4847350E-05 (-0.1381098E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479309 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.92161581
-Hartree energ DENC = -21398.03356788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21815451
PAW double counting = 18950.50929922 -18806.03588725
entropy T*S EENTRO = 0.04072968
eigenvalues EBANDS = -2154.34547501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48342533 eV
energy without entropy = -383.52415501 energy(sigma->0) = -383.49700189
--------------------------------------------------------------------------------------------------------
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 -57.6124 2 -57.5378 3 -57.8943 4 -57.7007 5 -57.5818
6 -58.0364 7 -93.1844 8 -93.4566 9 -93.2945 10 -93.0157
11 -92.9704 12 -93.2268 13 -93.5984 14 -93.2915 15 -93.0280
16 -93.1665 17 -79.4797 18 -79.9214 19 -80.4036 20 -80.1539
21 -79.5504 22 -79.9277 23 -80.5148 24 -80.2908 25 -72.1813
26 -72.3649 27 -72.5074 28 -72.1487 29 -72.6244 30 -72.4007
31 -41.7177 32 -41.6398 33 -43.5390 34 -41.3485 35 -41.2954
36 -41.3754 37 -41.7090 38 -41.7671 39 -41.6894 40 -44.7481
41 -44.5775 42 -40.0514 43 -39.9531 44 -40.0187 45 -40.0140
46 -39.9259 47 -40.0025 48 -43.0801 49 -43.0887 50 -43.2055
51 -43.2137 52 -41.8300 53 -41.7338 54 -43.6206 55 -41.4583
56 -41.4052 57 -41.4601 58 -41.8202 59 -41.8723 60 -41.8058
61 -44.8183 62 -44.7172 63 -40.0600 64 -40.0160 65 -40.0961
66 -40.0576 67 -40.1440 68 -40.1445 69 -43.3216 70 -43.3211
71 -43.1249 72 -43.1269
E-fermi : -5.3549 XC(G=0): -1.0419 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0728 2.00000
2 -24.9144 2.00000
3 -24.5064 2.00000
4 -24.4159 2.00000
5 -24.2573 2.00000
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88 -6.0229 2.00002
89 -5.8013 2.00704
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91 -5.5391 2.02975
92 -5.4883 1.89564
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94 -0.7170 -0.00000
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106 0.3478 0.00000
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123 0.9105 0.00000
124 0.9250 0.00000
125 0.9906 0.00000
126 1.0195 0.00000
127 1.0581 0.00000
128 1.0680 0.00000
129 1.0873 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.667 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.019 -0.195 -0.117 0.002 -0.030 -0.018
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0.019 -0.014 1.592 -0.005 0.003 0.137 0.005 -0.006
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-0.117 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
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-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 3070.27885 5606.86411 6384.76624 1070.48764 1072.85644 -928.61225
Hartree 5140.37488 7634.68927 8622.84297 844.75076 909.18799 -886.01295
E(xc) -724.11574 -723.63332 -724.15937 0.68288 0.40660 0.01481
Local -10190.93313-15204.56262-17012.22634 -1872.63638 -1968.72877 1827.15327
n-local -63.40211 -63.60546 -66.30608 0.35391 0.46530 1.12963
augment 10.02837 9.32877 11.89673 -2.14983 -0.59340 -0.50983
Kinetic 2734.17308 2717.71965 2758.86119 -42.18782 -13.53276 -13.07075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8330484 -10.4368505 -11.5619265 -0.6988500 0.0614012 0.0919345
in kB -1.9284961 -1.8579650 -2.0582507 -0.1244091 0.0109306 0.0163662
external PRESSURE = -1.9482373 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69831 10.81077 6.34089 -0.000264 0.021224 -0.007975
11.07869 8.62902 8.53752 0.004812 0.002051 -0.000831
13.81708 10.52392 6.17893 0.002385 0.011410 0.022920
17.55949 6.84423 4.63710 0.013533 0.000630 0.002624
15.65147 7.66130 6.94885 0.000021 -0.012669 -0.058404
15.25279 4.85014 4.01503 0.004082 0.002087 0.000475
10.12873 10.14844 8.00682 -0.022530 0.006759 -0.002342
12.34714 11.66844 6.27336 -0.016655 0.026481 0.003869
6.97060 9.82105 8.34580 -0.025065 0.005372 0.007414
5.30253 8.16086 10.19677 0.005396 0.000474 -0.000839
6.85107 6.84674 7.85828 0.000255 -0.001644 -0.001728
17.42501 7.50708 6.39532 -0.007600 -0.038090 0.028171
17.07984 5.06344 4.36825 -0.000338 0.003845 -0.000989
19.40586 9.91158 6.89625 -0.024085 -0.016640 0.001005
19.13778 12.08767 8.95844 -0.005928 -0.014367 0.012324
18.22182 12.60568 6.11942 0.008391 -0.006400 -0.002093
10.22773 11.35410 9.13549 -0.023737 -0.024899 0.005054
8.54016 9.71062 7.88687 0.050955 0.004305 -0.005426
12.40255 12.54402 7.70764 -0.019152 0.023555 -0.033500
12.35898 12.68342 4.95395 -0.036759 0.016785 0.034124
18.28968 6.53030 7.41413 0.044518 -0.040673 -0.035270
18.09183 9.01465 6.46644 0.035317 0.017077 0.018084
17.53872 4.29129 5.78236 0.003803 -0.025927 0.004224
17.97157 4.32336 3.17075 -0.006770 -0.010247 -0.039263
6.38306 8.24636 8.81842 0.000347 0.003814 -0.001344
6.88683 7.09701 6.15478 -0.025152 -0.001152 -0.000687
3.87733 9.12762 10.08933 -0.010897 -0.012835 -0.014153
18.93979 11.53239 7.30258 0.000808 0.008058 -0.012433
18.55846 12.21723 4.47527 -0.078656 -0.047903 -0.014693
20.72002 12.48474 9.50900 0.012525 0.036741 -0.018826
10.68928 10.00146 5.59066 0.003607 0.010640 0.000866
9.94708 11.55011 6.01037 -0.028685 -0.008617 -0.001973
10.94065 11.99652 8.93922 0.020876 0.021118 -0.003971
10.97921 7.80855 7.81066 -0.002392 -0.002118 -0.001788
10.69935 8.26750 9.50527 -0.001802 0.000832 0.002084
12.15033 8.84844 8.66140 -0.006692 -0.000039 -0.001871
14.77823 11.06384 6.17348 -0.032106 0.017299 -0.007291
13.77279 9.90329 5.27022 -0.009695 0.020464 0.001123
13.83183 9.84859 7.04616 -0.018665 0.029146 -0.013015
13.16289 13.12773 7.85837 -0.005188 0.009657 0.008041
13.21625 12.84779 4.53144 -0.001735 0.019461 -0.013575
6.79845 10.73442 9.51611 -0.003759 -0.001735 -0.003953
6.20599 10.35283 7.17950 -0.001218 -0.003281 0.004324
4.91637 6.72650 10.31928 0.000472 0.002976 0.004159
5.99447 8.64802 11.42459 0.003067 0.003136 0.001237
8.22897 6.41229 8.23118 -0.002090 0.000910 -0.003226
5.85729 5.77822 8.16310 0.000710 0.000758 -0.001870
7.68046 7.57433 5.73477 0.008579 0.007555 -0.007191
6.03226 7.30875 5.64415 0.010797 0.001538 0.006344
3.87178 10.07971 10.44409 0.002645 0.016489 0.004325
3.19719 9.00740 9.34255 0.009268 0.001957 0.012458
16.97574 7.48037 3.94908 0.006890 0.000363 0.019308
18.61874 6.94707 4.34214 0.007253 -0.003930 -0.014206
18.22961 5.58774 7.15101 0.025818 0.011912 0.020788
15.09137 8.31195 6.26442 0.004565 -0.053156 0.009875
15.60478 8.10945 7.95270 -0.001904 -0.025149 0.011763
15.14188 6.68658 6.98500 0.047548 -0.023735 0.025954
14.97464 3.78761 3.94579 0.002879 -0.007318 0.001580
14.97371 5.33263 3.06455 -0.002216 -0.002192 0.003789
14.64018 5.30678 4.80695 0.001285 -0.002089 0.003298
17.62075 3.32409 5.74812 0.004487 0.023675 0.000428
17.57533 4.24253 2.28921 0.014575 0.002271 0.027452
20.06659 9.33750 8.10640 -0.000811 -0.002525 -0.006641
20.35643 9.90482 5.74609 -0.000225 -0.004603 -0.005816
18.30977 13.32703 9.05462 0.001612 0.010415 -0.004019
18.64381 11.02637 9.87992 0.003549 -0.006306 0.002939
16.72890 12.59233 6.23111 -0.000272 -0.002644 0.002502
18.73126 13.98306 6.38566 -0.001229 -0.000890 0.002343
18.06245 11.45335 4.02029 0.011687 0.031693 0.012134
19.50353 12.29277 4.10932 0.054640 0.000921 -0.015582
21.36100 11.73923 9.77106 0.005434 0.000632 0.000653
21.22844 13.26551 9.09721 -0.015120 -0.032710 0.026729
-----------------------------------------------------------------------------------
total drift: 0.021546 0.031124 0.002113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4834253302 eV
energy without entropy= -383.5241550061 energy(sigma->0) = -383.49700189
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.673 1.507 0.017 2.197
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.962 0.318 1.952
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.335 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.982 0.238 1.898
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 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 0.962 2.237 0.014 3.213
30 0.964 2.235 0.014 3.213
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 0.162 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 0.165
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 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 295.241
User time (sec): 291.390
System time (sec): 3.851
Elapsed time (sec): 295.431
Maximum memory used (kb): 2842620.
Average memory used (kb): N/A
Minor page faults: 237193
Major page faults: 0
Voluntary context switches: 3463