iterations/neb0_image04_iter7_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.28 23:42:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.576 0.320 0.373- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.65 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.72
28 0.595 0.369 0.461- 14 1.73 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.116 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.413- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.314- 27 1.02
51 0.472 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.636 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210264870 0.527767020 0.318232790
0.262232230 0.397620980 0.269378380
0.132036460 0.456553980 0.219515670
0.649936680 0.638038490 0.494419570
0.553573850 0.580378160 0.496141020
0.599987410 0.775199600 0.494292940
0.264179020 0.490771040 0.276432860
0.163580740 0.536277350 0.237212790
0.355656780 0.540044310 0.352503600
0.444644330 0.475433740 0.353008370
0.370020760 0.422860090 0.476943130
0.610525200 0.574237720 0.446684670
0.647603440 0.724728620 0.449626160
0.640737660 0.421576570 0.442976420
0.575837100 0.320182180 0.372537760
0.570734220 0.366132930 0.567549880
0.276778700 0.523847120 0.178607700
0.304188370 0.511059130 0.347357830
0.188080840 0.562077780 0.142944260
0.128240990 0.597342430 0.264185790
0.608053470 0.582504800 0.336847370
0.630156860 0.499540280 0.470832220
0.643293680 0.713936480 0.339106470
0.695136110 0.766079540 0.465261240
0.390416730 0.477085300 0.394108010
0.340898910 0.460672300 0.562287570
0.466411200 0.555101660 0.358857630
0.595407630 0.369446420 0.461053740
0.605949240 0.384865510 0.654517490
0.610890570 0.257503060 0.335221970
0.198669690 0.499148590 0.376683420
0.218118430 0.578586620 0.342395710
0.251270110 0.543989150 0.147859050
0.257085160 0.374610100 0.335205430
0.293955910 0.378553420 0.242635260
0.235473420 0.380491220 0.224712900
0.105523570 0.462732360 0.169437010
0.116499520 0.438784530 0.281692980
0.154446760 0.416734660 0.195875380
0.169586270 0.585177440 0.099757710
0.099854230 0.585029390 0.290236260
0.372048030 0.559941210 0.262652310
0.354535240 0.598789260 0.413496770
0.468873530 0.423177920 0.405817630
0.446958910 0.458150220 0.256495290
0.338551530 0.373713100 0.436623490
0.409501100 0.388611780 0.516171920
0.309286640 0.477155050 0.551372280
0.356890560 0.491052780 0.606286190
0.489654930 0.570150880 0.313554380
0.472348170 0.577410710 0.418705010
0.645798370 0.639598690 0.567519340
0.683987620 0.619304710 0.481998200
0.620463800 0.624881320 0.315049060
0.553562260 0.570482820 0.567997530
0.531778470 0.543346730 0.464226490
0.538976560 0.630328820 0.484831190
0.599226230 0.825600610 0.464907540
0.602036690 0.780685580 0.567260350
0.567906030 0.751012110 0.479115650
0.651293430 0.751352440 0.301143720
0.695532150 0.801102430 0.509859410
0.652290010 0.416563250 0.346170630
0.679946680 0.401231750 0.497740360
0.534094610 0.288210730 0.405358690
0.567680930 0.363065720 0.292910350
0.533541520 0.415489480 0.573759200
0.553542540 0.296651520 0.579223860
0.612530660 0.433462820 0.669409550
0.632978320 0.355768910 0.667604360
0.635503840 0.268576460 0.290951770
0.620421360 0.219731070 0.376459230
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)
0.21026487 0.52776702 0.31823279
0.26223223 0.39762098 0.26937838
0.13203646 0.45655398 0.21951567
0.64993668 0.63803849 0.49441957
0.55357385 0.58037816 0.49614102
0.59998741 0.77519960 0.49429294
0.26417902 0.49077104 0.27643286
0.16358074 0.53627735 0.23721279
0.35565678 0.54004431 0.35250360
0.44464433 0.47543374 0.35300837
0.37002076 0.42286009 0.47694313
0.61052520 0.57423772 0.44668467
0.64760344 0.72472862 0.44962616
0.64073766 0.42157657 0.44297642
0.57583710 0.32018218 0.37253776
0.57073422 0.36613293 0.56754988
0.27677870 0.52384712 0.17860770
0.30418837 0.51105913 0.34735783
0.18808084 0.56207778 0.14294426
0.12824099 0.59734243 0.26418579
0.60805347 0.58250480 0.33684737
0.63015686 0.49954028 0.47083222
0.64329368 0.71393648 0.33910647
0.69513611 0.76607954 0.46526124
0.39041673 0.47708530 0.39410801
0.34089891 0.46067230 0.56228757
0.46641120 0.55510166 0.35885763
0.59540763 0.36944642 0.46105374
0.60594924 0.38486551 0.65451749
0.61089057 0.25750306 0.33522197
0.19866969 0.49914859 0.37668342
0.21811843 0.57858662 0.34239571
0.25127011 0.54398915 0.14785905
0.25708516 0.37461010 0.33520543
0.29395591 0.37855342 0.24263526
0.23547342 0.38049122 0.22471290
0.10552357 0.46273236 0.16943701
0.11649952 0.43878453 0.28169298
0.15444676 0.41673466 0.19587538
0.16958627 0.58517744 0.09975771
0.09985423 0.58502939 0.29023626
0.37204803 0.55994121 0.26265231
0.35453524 0.59878926 0.41349677
0.46887353 0.42317792 0.40581763
0.44695891 0.45815022 0.25649529
0.33855153 0.37371310 0.43662349
0.40950110 0.38861178 0.51617192
0.30928664 0.47715505 0.55137228
0.35689056 0.49105278 0.60628619
0.48965493 0.57015088 0.31355438
0.47234817 0.57741071 0.41870501
0.64579837 0.63959869 0.56751934
0.68398762 0.61930471 0.48199820
0.62046380 0.62488132 0.31504906
0.55356226 0.57048282 0.56799753
0.53177847 0.54334673 0.46422649
0.53897656 0.63032882 0.48483119
0.59922623 0.82560061 0.46490754
0.60203669 0.78068558 0.56726035
0.56790603 0.75101211 0.47911565
0.65129343 0.75135244 0.30114372
0.69553215 0.80110243 0.50985941
0.65229001 0.41656325 0.34617063
0.67994668 0.40123175 0.49774036
0.53409461 0.28821073 0.40535869
0.56768093 0.36306572 0.29291035
0.53354152 0.41548948 0.57375920
0.55354254 0.29665152 0.57922386
0.61253066 0.43346282 0.66940955
0.63297832 0.35576891 0.66760436
0.63550384 0.26857646 0.29095177
0.62042136 0.21973107 0.37645923
position of ions in cartesian coordinates (Angst):
6.30794610 10.55534040 4.77349185
7.86696690 7.95241960 4.04067570
3.96109380 9.13107960 3.29273505
19.49810040 12.76076980 7.41629355
16.60721550 11.60756320 7.44211530
17.99962230 15.50399200 7.41439410
7.92537060 9.81542080 4.14649290
4.90742220 10.72554700 3.55819185
10.66970340 10.80088620 5.28755400
13.33932990 9.50867480 5.29512555
11.10062280 8.45720180 7.15414695
18.31575600 11.48475440 6.70027005
19.42810320 14.49457240 6.74439240
19.22212980 8.43153140 6.64464630
17.27511300 6.40364360 5.58806640
17.12202660 7.32265860 8.51324820
8.30336100 10.47694240 2.67911550
9.12565110 10.22118260 5.21036745
5.64242520 11.24155560 2.14416390
3.84722970 11.94684860 3.96278685
18.24160410 11.65009600 5.05271055
18.90470580 9.99080560 7.06248330
19.29881040 14.27872960 5.08659705
20.85408330 15.32159080 6.97891860
11.71250190 9.54170600 5.91162015
10.22696730 9.21344600 8.43431355
13.99233600 11.10203320 5.38286445
17.86222890 7.38892840 6.91580610
18.17847720 7.69731020 9.81776235
18.32671710 5.15006120 5.02832955
5.96009070 9.98297180 5.65025130
6.54355290 11.57173240 5.13593565
7.53810330 10.87978300 2.21788575
7.71255480 7.49220200 5.02808145
8.81867730 7.57106840 3.63952890
7.06420260 7.60982440 3.37069350
3.16570710 9.25464720 2.54155515
3.49498560 8.77569060 4.22539470
4.63340280 8.33469320 2.93813070
5.08758810 11.70354880 1.49636565
2.99562690 11.70058780 4.35354390
11.16144090 11.19882420 3.93978465
10.63605720 11.97578520 6.20245155
14.06620590 8.46355840 6.08726445
13.40876730 9.16300440 3.84742935
10.15654590 7.47426200 6.54935235
12.28503300 7.77223560 7.74257880
9.27859920 9.54310100 8.27058420
10.70671680 9.82105560 9.09429285
14.68964790 11.40301760 4.70331570
14.17044510 11.54821420 6.28057515
19.37395110 12.79197380 8.51279010
20.51962860 12.38609420 7.22997300
18.61391400 12.49762640 4.72573590
16.60686780 11.40965640 8.51996295
15.95335410 10.86693460 6.96339735
16.16929680 12.60657640 7.27246785
17.97678690 16.51201220 6.97361310
18.06110070 15.61371160 8.50890525
17.03718090 15.02024220 7.18673475
19.53880290 15.02704880 4.51715580
20.86596450 16.02204860 7.64789115
19.56870030 8.33126500 5.19255945
20.39840040 8.02463500 7.46610540
16.02283830 5.76421460 6.08038035
17.03042790 7.26131440 4.39365525
16.00624560 8.30978960 8.60638800
16.60627620 5.93303040 8.68835790
18.37591980 8.66925640 10.04114325
18.98934960 7.11537820 10.01406540
19.06511520 5.37152920 4.36427655
18.61264080 4.39462140 5.64688845
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2384
Maximum index for augmentation-charges 1430 (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 : 330
total energy-change (2. order) : 0.1449740E+04 (-0.4420203E+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 = 14405.92223561
-Hartree energ DENC = -19923.49281511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96222944
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00996668
eigenvalues EBANDS = -1102.51179028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.73977852 eV
energy without entropy = 1449.72981184 energy(sigma->0) = 1449.73645629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224285E+04 (-0.1149637E+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 = 14405.92223561
-Hartree energ DENC = -19923.49281511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96222944
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05505079
eigenvalues EBANDS = -2326.84187031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.45478261 eV
energy without entropy = 225.39973182 energy(sigma->0) = 225.43643235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5878072E+03 (-0.5844790E+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 = 14405.92223561
-Hartree energ DENC = -19923.49281511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96222944
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02208966
eigenvalues EBANDS = -2914.61607739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.35238561 eV
energy without entropy = -362.37447527 energy(sigma->0) = -362.35974883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7096804E+02 (-0.7070741E+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 = 14405.92223561
-Hartree energ DENC = -19923.49281511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96222944
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03935537
eigenvalues EBANDS = -2985.60137817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32042068 eV
energy without entropy = -433.35977605 energy(sigma->0) = -433.33353914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588190E+01 (-0.1585750E+01)
number of electron 184.0000098 magnetization
augmentation part 8.2851668 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -19923.49281511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96222944
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03959896
eigenvalues EBANDS = -2987.18981219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90861110 eV
energy without entropy = -434.94821007 energy(sigma->0) = -434.92181076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588856E+02 (-0.1476315E+02)
number of electron 184.0000081 magnetization
augmentation part 6.3927181 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20351.95966872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24357077
PAW double counting = 10125.21290581 -9979.72188724
entropy T*S EENTRO = 0.04919924
eigenvalues EBANDS = -2533.00811585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02005479 eV
energy without entropy = -389.06925403 energy(sigma->0) = -389.03645454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453314E+01 (-0.1347748E+01)
number of electron 184.0000079 magnetization
augmentation part 6.1006462 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20495.00884322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44367216
PAW double counting = 15025.75622730 -14880.98810565
entropy T*S EENTRO = 0.02868877
eigenvalues EBANDS = -2393.96232147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56674090 eV
energy without entropy = -385.59542967 energy(sigma->0) = -385.57630383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463031E+01 (-0.2155195E+00)
number of electron 184.0000079 magnetization
augmentation part 6.1961661 magnetization
Broyden mixing:
rms(total) = 0.43380E+00 rms(broyden)= 0.43373E+00
rms(prec ) = 0.45308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2749 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20568.40239613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41436950
PAW double counting = 17242.30563818 -17097.74921182
entropy T*S EENTRO = 0.03876071
eigenvalues EBANDS = -2322.87481178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10371014 eV
energy without entropy = -384.14247085 energy(sigma->0) = -384.11663037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5398477E+00 (-0.1595886E+00)
number of electron 184.0000079 magnetization
augmentation part 6.1686116 magnetization
Broyden mixing:
rms(total) = 0.13372E+00 rms(broyden)= 0.13357E+00
rms(prec ) = 0.15233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.2858 1.1093 0.9327 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20651.35892693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60424560
PAW double counting = 18936.59706612 -18792.34836450
entropy T*S EENTRO = 0.02307227
eigenvalues EBANDS = -2243.24489618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56386242 eV
energy without entropy = -383.58693469 energy(sigma->0) = -383.57155317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7147065E-01 (-0.2612542E-01)
number of electron 184.0000080 magnetization
augmentation part 6.1608751 magnetization
Broyden mixing:
rms(total) = 0.10518E+00 rms(broyden)= 0.10499E+00
rms(prec ) = 0.12218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.3132 1.0632 1.0632 0.7773 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20668.04012108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02207455
PAW double counting = 18990.71584502 -18846.43608663
entropy T*S EENTRO = 0.03817269
eigenvalues EBANDS = -2226.95621753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49239177 eV
energy without entropy = -383.53056446 energy(sigma->0) = -383.50511600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1891388E-01 (-0.3182546E-01)
number of electron 184.0000078 magnetization
augmentation part 6.1560582 magnetization
Broyden mixing:
rms(total) = 0.10089E+00 rms(broyden)= 0.10069E+00
rms(prec ) = 0.11860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.2616 1.1049 1.1049 1.2971 0.9271 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20677.16018583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23386426
PAW double counting = 19020.89153943 -18876.58978138
entropy T*S EENTRO = 0.04153190
eigenvalues EBANDS = -2218.05438747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47347789 eV
energy without entropy = -383.51500979 energy(sigma->0) = -383.48732185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1666876E-01 (-0.3259930E-01)
number of electron 184.0000079 magnetization
augmentation part 6.1596987 magnetization
Broyden mixing:
rms(total) = 0.91093E-01 rms(broyden)= 0.90836E-01
rms(prec ) = 0.10419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
2.1327 1.7861 1.0598 1.0598 0.7435 0.7435 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20691.70466358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45231132
PAW double counting = 19007.63698653 -18863.28016769
entropy T*S EENTRO = 0.03897641
eigenvalues EBANDS = -2203.76419331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45680913 eV
energy without entropy = -383.49578553 energy(sigma->0) = -383.46980126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2667938E-01 (-0.6445913E-02)
number of electron 184.0000080 magnetization
augmentation part 6.1557186 magnetization
Broyden mixing:
rms(total) = 0.57400E-01 rms(broyden)= 0.57237E-01
rms(prec ) = 0.70004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
2.1120 2.1120 1.0844 1.0844 0.6868 0.6868 0.5911 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20701.23163306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62574162
PAW double counting = 18998.04729802 -18853.66921163
entropy T*S EENTRO = 0.04519479
eigenvalues EBANDS = -2194.41146068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43012975 eV
energy without entropy = -383.47532454 energy(sigma->0) = -383.44519468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9379526E-02 (-0.2957189E-02)
number of electron 184.0000079 magnetization
augmentation part 6.1536406 magnetization
Broyden mixing:
rms(total) = 0.38637E-01 rms(broyden)= 0.38594E-01
rms(prec ) = 0.49518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
2.5452 2.5452 1.0921 1.0921 0.8647 0.8647 0.7479 0.5793 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20712.57799490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80779216
PAW double counting = 18988.82480187 -18844.42073036
entropy T*S EENTRO = 0.04402243
eigenvalues EBANDS = -2183.26258261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42075022 eV
energy without entropy = -383.46477265 energy(sigma->0) = -383.43542436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2517354E-02 (-0.2822306E-02)
number of electron 184.0000079 magnetization
augmentation part 6.1507466 magnetization
Broyden mixing:
rms(total) = 0.36646E-01 rms(broyden)= 0.36478E-01
rms(prec ) = 0.43665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.6673 2.6673 1.1244 1.1244 1.0026 0.8018 0.8018 0.5648 0.5648 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20730.76875392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07194822
PAW double counting = 18966.30072359 -18821.86130667
entropy T*S EENTRO = 0.04530436
eigenvalues EBANDS = -2165.37008965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41823287 eV
energy without entropy = -383.46353723 energy(sigma->0) = -383.43333432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1122388E-02 (-0.6308631E-03)
number of electron 184.0000079 magnetization
augmentation part 6.1506058 magnetization
Broyden mixing:
rms(total) = 0.18816E-01 rms(broyden)= 0.18723E-01
rms(prec ) = 0.25087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
3.2360 2.5514 1.0893 1.0893 0.9925 0.8522 0.8522 0.7532 0.7532 0.4540
0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20736.45712165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14145233
PAW double counting = 18961.08203036 -18816.63644870
entropy T*S EENTRO = 0.04614776
eigenvalues EBANDS = -2159.75935656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41935525 eV
energy without entropy = -383.46550301 energy(sigma->0) = -383.43473784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5923089E-02 (-0.3568332E-03)
number of electron 184.0000079 magnetization
augmentation part 6.1497143 magnetization
Broyden mixing:
rms(total) = 0.13459E-01 rms(broyden)= 0.13451E-01
rms(prec ) = 0.18370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
3.5212 2.5045 1.2529 1.2529 1.0804 0.9103 0.9103 0.7865 0.7865 0.6382
0.5154 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20744.44301991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21573313
PAW double counting = 18943.62224974 -18799.16664301
entropy T*S EENTRO = 0.04801364
eigenvalues EBANDS = -2151.86555313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42527834 eV
energy without entropy = -383.47329198 energy(sigma->0) = -383.44128289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8801893E-02 (-0.2681103E-03)
number of electron 184.0000079 magnetization
augmentation part 6.1487974 magnetization
Broyden mixing:
rms(total) = 0.12521E-01 rms(broyden)= 0.12478E-01
rms(prec ) = 0.15935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
3.6181 2.5178 1.3819 1.3819 0.9249 0.9249 0.9874 0.9874 0.7195 0.7195
0.3860 0.5315 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20750.56959113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25908637
PAW double counting = 18936.88003039 -18792.42433589
entropy T*S EENTRO = 0.05052489
eigenvalues EBANDS = -2145.79373607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43408023 eV
energy without entropy = -383.48460512 energy(sigma->0) = -383.45092186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.8872423E-02 (-0.3310155E-03)
number of electron 184.0000079 magnetization
augmentation part 6.1486337 magnetization
Broyden mixing:
rms(total) = 0.10486E-01 rms(broyden)= 0.10476E-01
rms(prec ) = 0.12425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
3.9463 2.5299 1.8956 1.3136 1.0256 1.0256 0.9698 0.9698 0.7381 0.7381
0.6906 0.6906 0.3859 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20754.90963980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27097463
PAW double counting = 18933.04907867 -18788.59296271
entropy T*S EENTRO = 0.05048705
eigenvalues EBANDS = -2141.47483170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44295266 eV
energy without entropy = -383.49343970 energy(sigma->0) = -383.45978167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4949088E-02 (-0.1625781E-03)
number of electron 184.0000079 magnetization
augmentation part 6.1490655 magnetization
Broyden mixing:
rms(total) = 0.13191E-01 rms(broyden)= 0.13183E-01
rms(prec ) = 0.14395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
4.4222 2.5053 2.1668 0.9147 0.9147 1.1775 1.0745 1.0745 0.7682 0.7682
0.8301 0.8301 0.5871 0.5114 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20757.74087603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28293758
PAW double counting = 18931.93162017 -18787.47418500
entropy T*S EENTRO = 0.04992163
eigenvalues EBANDS = -2138.66126128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44790175 eV
energy without entropy = -383.49782337 energy(sigma->0) = -383.46454229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1192847E-02 (-0.1567484E-03)
number of electron 184.0000079 magnetization
augmentation part 6.1490521 magnetization
Broyden mixing:
rms(total) = 0.91495E-02 rms(broyden)= 0.91301E-02
rms(prec ) = 0.10647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
4.8372 2.7771 2.3428 1.3707 1.0699 1.0699 1.0900 1.0900 0.7599 0.7599
0.7938 0.7938 0.7198 0.7198 0.5023 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20759.05182829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29363515
PAW double counting = 18931.16769173 -18786.70954724
entropy T*S EENTRO = 0.05087583
eigenvalues EBANDS = -2137.36386297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44909459 eV
energy without entropy = -383.49997042 energy(sigma->0) = -383.46605320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6242899E-02 (-0.1601790E-03)
number of electron 184.0000079 magnetization
augmentation part 6.1487934 magnetization
Broyden mixing:
rms(total) = 0.80578E-02 rms(broyden)= 0.80307E-02
rms(prec ) = 0.89943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
5.8055 2.8057 2.4132 1.3298 1.2447 1.2447 1.0097 1.0097 0.7659 0.7659
0.8219 0.8219 0.7938 0.6422 0.6422 0.4995 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20760.80603140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29163116
PAW double counting = 18935.26987469 -18790.81140837
entropy T*S EENTRO = 0.04993075
eigenvalues EBANDS = -2135.61327552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45533749 eV
energy without entropy = -383.50526825 energy(sigma->0) = -383.47198108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3205161E-02 (-0.3105765E-04)
number of electron 184.0000079 magnetization
augmentation part 6.1486420 magnetization
Broyden mixing:
rms(total) = 0.39962E-02 rms(broyden)= 0.39886E-02
rms(prec ) = 0.46470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
6.1906 2.8890 2.3046 1.4402 1.2965 1.2965 0.9303 0.9303 0.7651 0.7651
0.9431 0.9431 0.7719 0.7719 0.6779 0.6779 0.3860 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20761.90924089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29500479
PAW double counting = 18937.09925610 -18792.64001200
entropy T*S EENTRO = 0.05020360
eigenvalues EBANDS = -2134.51769545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45854265 eV
energy without entropy = -383.50874625 energy(sigma->0) = -383.47527719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2774659E-02 (-0.1761823E-04)
number of electron 184.0000079 magnetization
augmentation part 6.1486837 magnetization
Broyden mixing:
rms(total) = 0.25519E-02 rms(broyden)= 0.25419E-02
rms(prec ) = 0.29821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
6.7207 3.0030 2.3746 1.7448 1.7448 1.0392 1.0392 1.0862 1.0591 1.0591
0.7729 0.7729 0.8220 0.8220 0.3860 0.6628 0.5006 0.6222 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20762.36827402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29104252
PAW double counting = 18937.26205742 -18792.80210065
entropy T*S EENTRO = 0.05021393
eigenvalues EBANDS = -2134.05819772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46131731 eV
energy without entropy = -383.51153124 energy(sigma->0) = -383.47805529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2479103E-02 (-0.1081874E-04)
number of electron 184.0000079 magnetization
augmentation part 6.1486556 magnetization
Broyden mixing:
rms(total) = 0.27422E-02 rms(broyden)= 0.27389E-02
rms(prec ) = 0.31035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
7.3347 3.3481 2.2381 2.0801 2.0801 0.7871 0.7871 1.0792 1.0792 0.8509
0.8509 0.9739 0.9739 0.8620 0.8620 0.7138 0.7138 0.7143 0.3860 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20762.76599134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28854620
PAW double counting = 18937.82032958 -18793.36011821
entropy T*S EENTRO = 0.05026871
eigenvalues EBANDS = -2133.66077255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46379641 eV
energy without entropy = -383.51406512 energy(sigma->0) = -383.48055265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1738307E-02 (-0.7685892E-05)
number of electron 184.0000079 magnetization
augmentation part 6.1485889 magnetization
Broyden mixing:
rms(total) = 0.10857E-02 rms(broyden)= 0.10781E-02
rms(prec ) = 0.13035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
7.6923 3.9819 2.3906 2.3906 1.4615 1.4615 1.2265 1.1098 1.1098 0.7825
0.7825 0.8459 0.8459 0.9332 0.9332 0.9087 0.3860 0.6635 0.6635 0.6824
0.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.02692255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28557177
PAW double counting = 18938.10834452 -18793.64796532
entropy T*S EENTRO = 0.05033987
eigenvalues EBANDS = -2133.39884421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46553472 eV
energy without entropy = -383.51587460 energy(sigma->0) = -383.48231468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9699795E-03 (-0.5284312E-05)
number of electron 184.0000079 magnetization
augmentation part 6.1485521 magnetization
Broyden mixing:
rms(total) = 0.11648E-02 rms(broyden)= 0.11639E-02
rms(prec ) = 0.12994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
7.8373 4.3644 2.4905 2.4905 1.5449 1.5449 1.1555 1.1555 1.0624 1.0624
1.1094 0.7885 0.7885 0.8428 0.8428 0.8854 0.8854 0.3860 0.5004 0.6889
0.6792 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.10750367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28384203
PAW double counting = 18939.08012421 -18794.61988690
entropy T*S EENTRO = 0.05033694
eigenvalues EBANDS = -2133.31735852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46650470 eV
energy without entropy = -383.51684164 energy(sigma->0) = -383.48328368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4994101E-03 (-0.3011174E-05)
number of electron 184.0000079 magnetization
augmentation part 6.1485886 magnetization
Broyden mixing:
rms(total) = 0.10632E-02 rms(broyden)= 0.10593E-02
rms(prec ) = 0.11789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
8.0360 4.7409 2.5472 2.5472 1.7113 1.7113 1.3005 1.3005 0.7877 0.7877
1.0787 1.0787 0.8533 0.8533 0.9195 0.9195 0.8950 0.8950 0.3860 0.5004
0.6930 0.6794 0.6794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.14424954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28251618
PAW double counting = 18938.59583908 -18794.13554730
entropy T*S EENTRO = 0.05026434
eigenvalues EBANDS = -2133.27976807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46700411 eV
energy without entropy = -383.51726845 energy(sigma->0) = -383.48375889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1924571E-03 (-0.8222770E-06)
number of electron 184.0000079 magnetization
augmentation part 6.1485585 magnetization
Broyden mixing:
rms(total) = 0.45882E-03 rms(broyden)= 0.45616E-03
rms(prec ) = 0.51595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
8.2341 5.2546 2.7326 2.5025 1.8574 1.8574 1.2399 1.2399 0.7887 0.7887
1.1029 1.1029 0.8501 0.8501 1.0279 1.0279 0.9006 0.9006 0.9168 0.3860
0.5004 0.6904 0.6808 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.16773600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28249707
PAW double counting = 18938.74339413 -18794.28319850
entropy T*S EENTRO = 0.05025800
eigenvalues EBANDS = -2133.25635247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46719657 eV
energy without entropy = -383.51745456 energy(sigma->0) = -383.48394923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1507266E-03 (-0.6656299E-06)
number of electron 184.0000079 magnetization
augmentation part 6.1485359 magnetization
Broyden mixing:
rms(total) = 0.63168E-03 rms(broyden)= 0.63026E-03
rms(prec ) = 0.70758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
8.3252 5.4421 2.9269 2.5120 1.8737 1.6506 1.6506 1.1330 1.1330 0.7880
0.7880 0.8514 0.8514 1.1069 1.1069 0.9564 0.9564 1.0005 1.0005 0.3860
0.8380 0.5004 0.6937 0.6786 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.19299878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28260893
PAW double counting = 18938.68166505 -18794.22156012
entropy T*S EENTRO = 0.05024275
eigenvalues EBANDS = -2133.23124633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46734729 eV
energy without entropy = -383.51759005 energy(sigma->0) = -383.48409488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4997728E-04 (-0.2923082E-06)
number of electron 184.0000079 magnetization
augmentation part 6.1485499 magnetization
Broyden mixing:
rms(total) = 0.26355E-03 rms(broyden)= 0.26115E-03
rms(prec ) = 0.29025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
8.3765 5.6305 3.2618 2.4934 1.9031 1.9031 1.5129 1.5129 1.1016 1.1016
1.1823 1.1823 0.7881 0.7881 0.8551 0.8551 0.9239 0.9239 1.0099 0.8723
0.8723 0.3860 0.5004 0.6903 0.6796 0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.20116918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28256688
PAW double counting = 18938.53989130 -18794.07974983
entropy T*S EENTRO = 0.05027745
eigenvalues EBANDS = -2133.22315509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46739727 eV
energy without entropy = -383.51767472 energy(sigma->0) = -383.48415642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5668793E-04 (-0.3212944E-06)
number of electron 184.0000079 magnetization
augmentation part 6.1485506 magnetization
Broyden mixing:
rms(total) = 0.23277E-03 rms(broyden)= 0.23214E-03
rms(prec ) = 0.25038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
8.5554 5.7652 3.3833 2.5492 1.9412 1.9412 1.4698 1.4698 1.3020 1.0270
1.0270 0.7878 0.7878 0.8490 0.8490 0.9581 0.9581 1.0336 1.0336 0.3860
0.8763 0.8763 0.5004 0.7828 0.6964 0.6797 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.21924679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28271631
PAW double counting = 18938.54782473 -18794.08768908
entropy T*S EENTRO = 0.05028901
eigenvalues EBANDS = -2133.20528935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46745396 eV
energy without entropy = -383.51774297 energy(sigma->0) = -383.48421696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8256304E-05 (-0.5260497E-07)
number of electron 184.0000079 magnetization
augmentation part 6.1485506 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.92223561
-Hartree energ DENC = -20763.22151054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28268146
PAW double counting = 18938.50546669 -18794.04533121
entropy T*S EENTRO = 0.05028374
eigenvalues EBANDS = -2133.20299356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46746222 eV
energy without entropy = -383.51774596 energy(sigma->0) = -383.48422346
--------------------------------------------------------------------------------------------------------
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 -57.5839 2 -57.4214 3 -57.9655 4 -57.6531 5 -57.5610
6 -58.0261 7 -93.0660 8 -93.5214 9 -93.0481 10 -92.7704
11 -92.7664 12 -93.1812 13 -93.5816 14 -93.1347 15 -92.8181
16 -92.7835 17 -79.3668 18 -79.7079 19 -80.4341 20 -80.2484
21 -79.5125 22 -79.8155 23 -80.5018 24 -80.3122 25 -71.9702
26 -72.2118 27 -72.2445 28 -71.9323 29 -72.1465 30 -72.3214
31 -41.7033 32 -41.6083 33 -43.4125 34 -41.2185 35 -41.1723
36 -41.2817 37 -41.7607 38 -41.7975 39 -41.7286 40 -44.7597
41 -44.6961 42 -39.7539 43 -39.7434 44 -39.6854 45 -39.7658
46 -39.7154 47 -39.7951 48 -42.9118 49 -42.9302 50 -42.8941
51 -42.9625 52 -41.7719 53 -41.6909 54 -43.5316 55 -41.4255
56 -41.3613 57 -41.4762 58 -41.8249 59 -41.8469 60 -41.7940
61 -44.8210 62 -44.7588 63 -39.9083 64 -39.8429 65 -39.8453
66 -39.8185 67 -39.7318 68 -39.7844 69 -42.9066 70 -42.9087
71 -43.0270 72 -43.0482
E-fermi : -5.1758 XC(G=0): -1.0349 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0697 2.00000
2 -25.0123 2.00000
3 -24.5287 2.00000
4 -24.4559 2.00000
5 -24.1575 2.00000
6 -24.0592 2.00000
7 -23.6478 2.00000
8 -23.5273 2.00000
9 -20.5189 2.00000
10 -20.5091 2.00000
11 -20.3250 2.00000
12 -20.3223 2.00000
13 -19.5444 2.00000
14 -19.5360 2.00000
15 -17.3028 2.00000
16 -17.2266 2.00000
17 -16.8219 2.00000
18 -16.6993 2.00000
19 -16.4214 2.00000
20 -16.2759 2.00000
21 -13.7203 2.00000
22 -13.5968 2.00000
23 -13.3770 2.00000
24 -13.2305 2.00000
25 -12.8102 2.00000
26 -12.7544 2.00000
27 -12.5738 2.00000
28 -12.5179 2.00000
29 -12.2614 2.00000
30 -12.1369 2.00000
31 -11.6993 2.00000
32 -11.6241 2.00000
33 -11.4378 2.00000
34 -11.3402 2.00000
35 -11.3058 2.00000
36 -11.2882 2.00000
37 -10.5624 2.00000
38 -10.5177 2.00000
39 -10.2507 2.00000
40 -10.1750 2.00000
41 -10.0188 2.00000
42 -9.9216 2.00000
43 -9.8576 2.00000
44 -9.7830 2.00000
45 -9.6571 2.00000
46 -9.6381 2.00000
47 -9.5520 2.00000
48 -9.5238 2.00000
49 -9.4488 2.00000
50 -9.3927 2.00000
51 -9.2913 2.00000
52 -9.1927 2.00000
53 -9.1614 2.00000
54 -9.1016 2.00000
55 -9.0789 2.00000
56 -8.9406 2.00000
57 -8.8125 2.00000
58 -8.7155 2.00000
59 -8.6407 2.00000
60 -8.6327 2.00000
61 -8.4752 2.00000
62 -8.4425 2.00000
63 -8.2221 2.00000
64 -8.1781 2.00000
65 -8.1106 2.00000
66 -8.0720 2.00000
67 -7.9255 2.00000
68 -7.9227 2.00000
69 -7.8609 2.00000
70 -7.7911 2.00000
71 -7.5304 2.00000
72 -7.4621 2.00000
73 -7.4356 2.00000
74 -7.3506 2.00000
75 -7.1940 2.00000
76 -7.1092 2.00000
77 -7.0609 2.00000
78 -7.0370 2.00000
79 -6.8783 2.00000
80 -6.8516 2.00000
81 -6.7724 2.00000
82 -6.7303 2.00000
83 -6.7096 2.00000
84 -6.5632 2.00000
85 -6.0985 2.00000
86 -6.0500 2.00000
87 -5.9502 2.00000
88 -5.8915 2.00001
89 -5.3857 2.05903
90 -5.3853 2.05875
91 -5.3361 1.98095
92 -5.3107 1.90127
93 -0.8336 -0.00000
94 -0.7634 -0.00000
95 -0.3697 -0.00000
96 -0.3093 -0.00000
97 -0.1947 -0.00000
98 -0.1075 -0.00000
99 -0.0478 -0.00000
100 -0.0133 -0.00000
101 0.1505 0.00000
102 0.2507 0.00000
103 0.2884 0.00000
104 0.3447 0.00000
105 0.3849 0.00000
106 0.4069 0.00000
107 0.5248 0.00000
108 0.5353 0.00000
109 0.5638 0.00000
110 0.6118 0.00000
111 0.6573 0.00000
112 0.6659 0.00000
113 0.6695 0.00000
114 0.7036 0.00000
115 0.7481 0.00000
116 0.7709 0.00000
117 0.8080 0.00000
118 0.8190 0.00000
119 0.8393 0.00000
120 0.8533 0.00000
121 0.9082 0.00000
122 0.9191 0.00000
123 0.9353 0.00000
124 1.0509 0.00000
125 1.0622 0.00000
126 1.0717 0.00000
127 1.0970 0.00000
128 1.1162 0.00000
129 1.1574 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.102 0.204 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 5000.20656 3984.06150 5421.64140 646.41641 -455.50365 1351.93547
Hartree 6975.86323 6118.09693 7669.27459 545.95658 -383.86080 1301.51141
E(xc) -723.88192 -724.17840 -723.97184 0.27355 -0.30199 -0.05555
Local -13967.42766-12091.17352-15058.50501 -1184.42809 817.73994 -2655.17185
n-local -65.20698 -62.94969 -64.77596 0.01331 -0.17758 -1.36268
augment 10.94074 10.20010 10.08252 -0.36395 1.45636 -0.05470
Kinetic 2746.32671 2742.29082 2722.53751 -7.45738 20.76865 3.53762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4165698 -10.8895167 -10.9540474 0.4104274 0.1209200 0.3397273
in kB -1.8543547 -1.9385485 -1.9500363 0.0730642 0.0215261 0.0604781
external PRESSURE = -1.9143132 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.328E+01 0.864E-04 -.536E-04 0.231E-03
0.566E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.275E+02 -.307E+00 -.304E+01 -.258E+00 0.195E-03 -.839E-04 0.403E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.256E+00 0.747E-05 -.467E-05 0.175E-04
-.129E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.270E+01 -.154E+00 0.259E+01 -.261E-04 0.402E-04 -.202E-04
0.713E+02 -.608E+02 -.946E+02 -.684E+02 0.602E+02 0.933E+02 -.281E+01 0.730E+00 0.122E+01 -.477E-04 0.976E-04 0.121E-03
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.222E+01 0.165E+01 0.126E+01 -.539E-04 -.118E-04 0.213E-03
0.833E+02 0.548E+02 -.138E+01 -.854E+02 -.566E+02 -.229E+00 0.220E+01 0.183E+01 0.160E+01 0.168E-03 -.159E-03 0.243E-03
0.116E+03 0.230E+02 -.217E+02 -.116E+03 -.259E+02 0.233E+02 0.173E+00 0.285E+01 -.163E+01 -.108E-03 0.338E-04 0.156E-03
-.236E+02 -.159E+03 0.264E+02 0.253E+02 0.162E+03 -.276E+02 -.163E+01 -.251E+01 0.121E+01 0.128E-03 -.475E-03 0.341E-03
-.469E+02 0.966E+02 0.766E+02 0.484E+02 -.975E+02 -.776E+02 -.153E+01 0.772E+00 0.956E+00 -.600E-03 -.398E-03 0.623E-04
0.168E+02 0.163E+03 -.760E+02 -.170E+02 -.165E+03 0.774E+02 0.215E+00 0.218E+01 -.143E+01 -.123E-03 0.351E-03 0.885E-04
-.352E+02 -.509E+02 -.464E+02 0.335E+02 0.536E+02 0.469E+02 0.170E+01 -.270E+01 -.620E+00 -.210E-03 0.406E-03 -.454E-03
-.415E+02 -.888E+02 -.562E+02 0.394E+02 0.885E+02 0.589E+02 0.199E+01 0.344E+00 -.264E+01 0.989E-04 0.362E-04 0.244E-04
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.193E+01 0.232E+01 0.148E+01 0.251E-03 -.772E-03 -.734E-03
0.531E+02 0.101E+03 0.884E+02 -.550E+02 -.102E+03 -.900E+02 0.185E+01 0.393E+00 0.158E+01 0.747E-03 -.113E-02 -.609E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.162E+00 -.195E+01 -.810E-03 -.358E-03 -.140E-02
-.866E+02 -.650E+02 0.261E+03 0.123E+03 0.623E+02 -.271E+03 -.360E+02 0.270E+01 0.104E+02 0.135E-03 -.202E-03 -.103E-03
0.750E+02 -.557E+02 -.103E+03 -.819E+02 0.528E+02 0.121E+03 0.690E+01 0.291E+01 -.176E+02 0.347E-03 -.260E-03 0.456E-03
0.638E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.167E+01 0.683E-04 -.137E-03 -.229E-03
0.233E+03 -.228E+03 -.518E+02 -.217E+03 0.261E+03 0.433E+02 -.158E+02 -.332E+02 0.856E+01 0.216E-04 0.305E-04 0.245E-03
-.341E+02 0.214E+02 0.293E+03 0.188E+02 -.502E+02 -.312E+03 0.152E+02 0.288E+02 0.186E+02 0.913E-04 -.334E-03 -.552E-03
-.207E+03 0.462E+02 -.838E+02 0.212E+03 -.446E+02 0.985E+02 -.534E+01 -.164E+01 -.147E+02 0.428E-04 -.178E-03 -.723E-03
-.855E+02 -.119E+03 0.250E+03 0.748E+02 0.865E+02 -.256E+03 0.107E+02 0.327E+02 0.556E+01 0.402E-04 -.247E-03 -.301E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.463E+01 -.263E+02 0.139E+02 0.234E+02 -.246E-04 -.162E-03 0.285E-04
-.520E+01 0.498E+02 -.645E+01 0.498E+01 -.514E+02 0.693E+01 0.134E+00 0.160E+01 -.442E+00 -.334E-03 -.307E-03 0.339E-03
0.971E+02 0.412E+02 -.203E+03 -.960E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 -.879E-04 -.482E-04 0.597E-04
0.139E+02 -.120E+03 0.701E+02 -.276E+02 0.121E+03 -.749E+02 0.138E+02 -.142E+00 0.473E+01 -.123E-03 -.363E-03 0.167E-05
-.396E+02 0.129E+03 -.749E-01 0.385E+02 -.130E+03 0.502E+00 0.111E+01 0.667E+00 -.429E+00 0.158E-03 -.670E-03 -.103E-02
-.678E+02 0.789E+02 -.211E+03 0.544E+02 -.843E+02 0.217E+03 0.133E+02 0.531E+01 -.607E+01 0.252E-03 0.851E-04 -.871E-03
-.729E+02 0.183E+03 0.100E+03 0.591E+02 -.184E+03 -.106E+03 0.138E+02 0.119E+01 0.593E+01 -.234E-03 -.132E-03 -.215E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.564E-05 -.128E-04 0.101E-03
0.900E+01 -.737E+02 -.428E+02 -.786E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.149E-04 0.484E-05 0.764E-04
0.452E+02 -.464E+02 0.774E+02 -.514E+02 0.497E+02 -.814E+02 0.614E+01 -.336E+01 0.395E+01 -.512E-04 0.258E-04 -.112E-03
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.482E-04 -.191E-04 0.429E-04
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.465E+01 0.190E+01 0.196E+01 0.669E-04 -.364E-04 -.755E-05
0.492E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.377E-04 -.405E-04 -.309E-04
0.716E+02 0.144E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 0.435E-05 0.740E-06 -.152E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.864E-05 0.663E-05 0.476E-04
0.282E+01 0.677E+02 0.277E+02 0.419E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.197E-04 -.120E-04 -.213E-04
0.642E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.566E+01 -.423E-04 0.319E-04 -.125E-03
0.113E+03 0.227E+00 -.450E+02 -.120E+03 -.210E+01 0.483E+02 0.737E+01 0.186E+01 -.337E+01 0.548E-04 0.258E-04 0.304E-04
-.122E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.862E+00 0.287E+01 -.197E-05 -.574E-04 -.811E-05
0.828E+01 -.628E+02 -.271E+02 -.834E+01 0.653E+02 0.291E+02 0.601E-01 -.246E+01 -.190E+01 -.217E-04 -.866E-04 0.683E-04
-.123E+02 0.412E+02 -.858E+01 0.138E+02 -.433E+02 0.101E+02 -.148E+01 0.212E+01 -.159E+01 -.671E-04 -.955E-04 0.194E-05
-.636E+01 0.229E+02 0.569E+02 0.648E+01 -.236E+02 -.600E+02 -.136E+00 0.729E+00 0.301E+01 -.464E-04 -.778E-04 -.367E-04
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.382E+00 0.194E+01 0.205E+01 0.125E+01 0.420E-04 0.582E-04 0.434E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.785E-04 0.533E-04 -.329E-04
0.862E+02 -.192E+02 -.263E+02 -.930E+02 0.214E+02 0.251E+02 0.675E+01 -.225E+01 0.112E+01 0.175E-03 -.632E-04 0.474E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.474E+01 -.107E-03 -.109E-03 -.135E-03
-.404E+02 -.387E+02 0.695E+02 0.452E+02 0.408E+02 -.743E+02 -.485E+01 -.217E+01 0.483E+01 0.513E-04 -.183E-05 -.110E-03
0.170E+01 -.545E+02 -.590E+02 -.610E+00 0.577E+02 0.653E+02 -.119E+01 -.322E+01 -.631E+01 -.330E-04 0.481E-05 0.951E-04
-.208E+02 -.105E+02 -.859E+02 0.203E+02 0.106E+02 0.911E+02 0.551E+00 -.104E+00 -.523E+01 -.290E-04 0.249E-04 0.455E-04
-.941E+02 0.160E+02 -.783E+01 0.990E+02 -.178E+02 0.698E+01 -.490E+01 0.182E+01 0.845E+00 0.564E-05 -.768E-05 -.329E-04
-.368E+02 -.628E+02 0.746E+02 0.397E+02 0.696E+02 -.774E+02 -.298E+01 -.684E+01 0.286E+01 -.539E-04 -.185E-03 -.291E-04
0.136E+02 -.451E+01 -.822E+02 -.137E+02 0.349E+01 0.877E+02 0.543E-01 0.101E+01 -.535E+01 -.465E-04 0.436E-04 0.273E-04
0.387E+02 0.247E+02 0.384E+01 -.419E+02 -.285E+02 -.621E+01 0.325E+01 0.371E+01 0.238E+01 0.334E-04 0.938E-05 0.534E-04
0.393E+02 -.664E+02 -.107E+02 -.413E+02 0.711E+02 0.994E+01 0.212E+01 -.477E+01 0.796E+00 0.538E-05 -.115E-04 0.526E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.871E+02 -.161E+02 0.170E+00 -.494E+01 0.214E+01 -.127E-04 -.487E-04 0.576E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.228E+00 -.553E+00 -.532E+01 -.171E-04 0.222E-06 0.616E-04
0.618E+02 -.152E+02 -.437E+00 -.665E+02 0.129E+02 -.663E+00 0.473E+01 0.232E+01 0.110E+01 0.960E-05 0.483E-05 0.494E-04
-.357E+02 -.890E+02 0.868E+02 0.378E+02 0.953E+02 -.918E+02 -.204E+01 -.627E+01 0.504E+01 -.210E-05 -.467E-04 -.628E-04
-.376E+02 -.904E+02 -.711E+02 0.379E+02 0.965E+02 0.768E+02 -.350E+00 -.606E+01 -.569E+01 -.864E-05 -.109E-03 -.466E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.156E+00 0.298E+01 0.241E-04 -.107E-03 -.645E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.170E+01 0.633E-04 -.807E-04 -.161E-03
0.370E+02 0.444E+02 0.456E-02 -.396E+02 -.458E+02 0.987E+00 0.263E+01 0.134E+01 -.985E+00 0.962E-04 -.799E-04 -.122E-03
0.648E+01 0.177E+01 0.527E+02 -.702E+01 0.688E-02 -.552E+02 0.537E+00 -.178E+01 0.249E+01 0.767E-04 -.156E-03 0.121E-04
0.363E+02 -.228E+01 -.284E+02 -.387E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 -.138E-03 0.281E-04 -.995E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.285E+01 -.389E+00 -.562E-04 -.928E-04 -.190E-03
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 0.150E-03 0.823E-03 0.109E-03
-.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.677E-03 -.477E-03 0.244E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.572E-03 -.160E-03 0.526E-03
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 -.241E-03 0.609E-03 -.509E-03
-----------------------------------------------------------------------------------------------
0.391E+02 -.589E+02 -.314E+02 0.128E-12 0.298E-12 0.341E-12 -.391E+02 0.588E+02 0.314E+02 0.832E-04 -.583E-02 -.495E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30795 10.55534 4.77349 0.005644 0.000901 -0.015311
7.86697 7.95242 4.04068 0.013514 -0.017173 0.009707
3.96109 9.13108 3.29274 0.005001 -0.008465 -0.005954
19.49810 12.76077 7.41629 0.020797 0.042027 0.017451
16.60722 11.60756 7.44212 0.028729 0.122798 -0.063887
17.99962 15.50399 7.41439 -0.005956 -0.024341 0.009048
7.92537 9.81542 4.14649 0.017639 0.006926 -0.002522
4.90742 10.72555 3.55819 0.006190 -0.021657 0.011390
10.66970 10.80089 5.28755 -0.002435 -0.043153 -0.008090
13.33933 9.50867 5.29513 0.039219 -0.074253 0.020439
11.10062 8.45720 7.15415 0.008877 0.005793 -0.016972
18.31576 11.48475 6.70027 0.003373 0.030350 -0.054655
19.42810 14.49457 6.74439 -0.060037 -0.027690 -0.028758
19.22213 8.43153 6.64465 0.018170 0.034639 -0.007325
17.27511 6.40364 5.58807 0.020522 0.026237 -0.019150
17.12203 7.32266 8.51325 0.006976 -0.018351 0.015690
8.30336 10.47694 2.67912 0.001197 -0.015766 -0.004696
9.12565 10.22118 5.21037 -0.017701 0.001084 -0.008476
5.64243 11.24156 2.14416 0.004304 0.000558 -0.000199
3.84723 11.94685 3.96279 0.001493 0.013273 0.003585
18.24160 11.65010 5.05271 -0.003517 0.037329 0.051971
18.90471 9.99081 7.06248 0.034109 -0.062576 0.004424
19.29881 14.27873 5.08660 0.018042 0.008036 0.009909
20.85408 15.32159 6.97892 0.043555 0.014698 -0.005896
11.71250 9.54171 5.91162 -0.084699 -0.004611 0.029781
10.22697 9.21345 8.43431 -0.009573 -0.005330 -0.000112
13.99234 11.10203 5.38286 0.034336 0.136185 -0.031449
17.86223 7.38893 6.91581 -0.014997 -0.011217 -0.002908
18.17848 7.69731 9.81776 -0.004537 -0.007241 -0.005817
18.32672 5.15006 5.02833 -0.007396 0.012308 -0.007825
5.96009 9.98297 5.65025 -0.006544 -0.003407 0.007308
6.54355 11.57173 5.13594 0.003007 0.007235 -0.000506
7.53810 10.87978 2.21789 -0.007088 0.003144 -0.007078
7.71255 7.49220 5.02808 -0.004445 -0.004134 0.003873
8.81868 7.57107 3.63953 -0.007564 0.003751 0.002995
7.06420 7.60982 3.37069 -0.011131 -0.000414 -0.008256
3.16571 9.25465 2.54156 0.001406 0.002252 0.002828
3.49499 8.77569 4.22539 -0.000457 0.005404 -0.001863
4.63340 8.33469 2.93813 -0.008971 0.005449 0.004010
5.08759 11.70355 1.49637 -0.008657 0.008061 -0.008905
2.99563 11.70059 4.35354 -0.009422 -0.010064 0.006642
11.16144 11.19882 3.93978 0.004341 0.009381 -0.009143
10.63606 11.97579 6.20245 -0.001389 0.028240 0.023458
14.06621 8.46356 6.08726 -0.015932 0.023324 -0.022962
13.40877 9.16300 3.84743 -0.012987 -0.036151 -0.060280
10.15655 7.47426 6.54935 0.000756 0.000056 -0.002255
12.28503 7.77224 7.74258 0.001858 -0.001040 -0.001945
9.27860 9.54310 8.27058 -0.010062 -0.001595 -0.005643
10.70672 9.82106 9.09429 0.005045 0.009182 0.009844
14.68965 11.40302 4.70332 -0.038018 -0.046153 -0.019839
14.17045 11.54821 6.28058 -0.098739 -0.021256 -0.042624
19.37395 12.79197 8.51279 0.003900 -0.002483 -0.009412
20.51963 12.38609 7.22997 0.029549 0.001604 -0.003275
18.61391 12.49763 4.72574 -0.022024 -0.040325 0.017451
16.60687 11.40966 8.51996 0.025901 -0.000339 0.143285
15.95335 10.86693 6.96340 0.028503 -0.066554 0.011591
16.16930 12.60658 7.27247 0.042547 -0.061908 0.029204
17.97679 16.51201 6.97361 0.000647 0.015918 -0.005439
18.06110 15.61371 8.50891 -0.000108 0.004960 -0.009007
17.03718 15.02024 7.18673 0.013447 0.009463 0.002339
19.53880 15.02705 4.51716 -0.000876 -0.007975 0.003532
20.86596 16.02205 7.64789 0.001818 0.017825 0.014947
19.56870 8.33127 5.19256 -0.002453 0.003187 0.016009
20.39840 8.02464 7.46611 -0.000246 0.002486 0.003568
16.02284 5.76421 6.08038 -0.013184 -0.005563 0.006015
17.03043 7.26131 4.39366 0.000553 -0.007101 0.010364
16.00625 8.30979 8.60639 -0.006014 -0.000248 0.005794
16.60628 5.93303 8.68836 0.007392 0.007861 -0.002342
18.37592 8.66926 10.04114 0.002201 0.004644 0.000128
18.98935 7.11538 10.01407 -0.002216 0.005473 0.001147
19.06512 5.37153 4.36428 -0.006097 -0.001332 0.000391
18.61264 4.39462 5.64689 0.000909 -0.012175 0.000662
-----------------------------------------------------------------------------------
total drift: -0.003409 -0.013610 0.004572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4674622157 eV
energy without entropy= -383.5177459573 energy(sigma->0) = -383.48422346
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.266 1.905
10 0.679 0.987 0.241 1.907
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.235 0.014 3.212
27 0.965 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
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 0.163
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 0.152
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 3.03 91.92
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 718.213
User time (sec): 638.994
System time (sec): 79.219
Elapsed time (sec): 719.509
Maximum memory used (kb): 1304756.
Average memory used (kb): N/A
Minor page faults: 387583
Major page faults: 0
Voluntary context switches: 13116