./iterations/neb0_image06_iter19_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 2024.09.29 02:12:04
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.490- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.360- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.606 0.576 0.438- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.310 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.329- 54 0.98 12 1.65
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.75
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77
29 0.601 0.386 0.645- 70 1.01 69 1.01 16 1.71
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.456 0.264- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.569 0.322- 27 1.02
51 0.474 0.577 0.423- 27 1.02
52 0.640 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.563- 5 1.10
56 0.530 0.543 0.459- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.417 0.566- 16 1.50
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.01
70 0.628 0.357 0.659- 29 1.01
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 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)
0.215635360 0.526783780 0.326837270
0.267616530 0.396614810 0.278118530
0.137369580 0.455519690 0.228126140
0.645013540 0.639298890 0.485716560
0.550048670 0.582290250 0.490491830
0.594632270 0.776145320 0.485605050
0.269569800 0.489812080 0.285129180
0.168946320 0.535199250 0.245875150
0.360988680 0.539121790 0.361084360
0.449316330 0.473781330 0.360420970
0.375300720 0.421779150 0.485848810
0.606072550 0.575571580 0.438414590
0.642217010 0.725712490 0.440811430
0.635452400 0.422509710 0.434314980
0.570529980 0.321225460 0.363898540
0.565396410 0.367067440 0.559135490
0.282108810 0.522722690 0.187192640
0.309519080 0.510194010 0.355921160
0.193458540 0.561241190 0.151690780
0.133573730 0.596232510 0.272942880
0.602370940 0.583680560 0.328895990
0.624956540 0.500396220 0.462075610
0.638064660 0.714825590 0.330356670
0.689778000 0.767124540 0.456587770
0.395315280 0.475886530 0.403073510
0.346192590 0.459658800 0.571149850
0.468850470 0.555014140 0.363007560
0.590048090 0.370301830 0.452176640
0.600721000 0.385875700 0.645452170
0.605465910 0.258366270 0.326349500
0.204020900 0.498173640 0.385318450
0.223494260 0.577622640 0.351000300
0.256643510 0.543006520 0.156484770
0.262442360 0.373579760 0.343908470
0.299320080 0.377532600 0.251363770
0.240827990 0.379538310 0.233432420
0.110855330 0.461776020 0.178083100
0.121842680 0.437835290 0.290355570
0.159781300 0.415719580 0.204542280
0.174918420 0.584209280 0.108452960
0.105184090 0.583961390 0.298983350
0.377382130 0.558987990 0.271355060
0.359917780 0.597828640 0.422242170
0.474190690 0.422878200 0.414013610
0.452237980 0.456320760 0.263972290
0.343939770 0.372768820 0.445352240
0.414865970 0.387659480 0.524762970
0.314582200 0.476197320 0.559994550
0.362227090 0.490139860 0.615018360
0.494438380 0.568635060 0.321668670
0.474297120 0.576762320 0.423343940
0.640450510 0.640546000 0.558677320
0.678949480 0.620495930 0.473335180
0.615000070 0.625667950 0.306517450
0.549121610 0.572086380 0.562525660
0.530027310 0.543072760 0.458754510
0.534245320 0.630910020 0.476984870
0.593857830 0.826587790 0.456211970
0.596678870 0.781685910 0.558561360
0.562545170 0.752057340 0.470476150
0.645944510 0.752313970 0.292433700
0.690161630 0.802160590 0.501238240
0.646906770 0.417589220 0.337500280
0.674594490 0.402320570 0.489081570
0.528795330 0.289261740 0.396772530
0.562356860 0.364015560 0.284499690
0.528115700 0.416586830 0.565560430
0.548170300 0.297590470 0.570680690
0.607098710 0.434226750 0.660784220
0.627522580 0.356854350 0.658963320
0.630153620 0.269598080 0.282157860
0.615041380 0.220587670 0.367740160
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)
0.21563536 0.52678378 0.32683727
0.26761653 0.39661481 0.27811853
0.13736958 0.45551969 0.22812614
0.64501354 0.63929889 0.48571656
0.55004867 0.58229025 0.49049183
0.59463227 0.77614532 0.48560505
0.26956980 0.48981208 0.28512918
0.16894632 0.53519925 0.24587515
0.36098868 0.53912179 0.36108436
0.44931633 0.47378133 0.36042097
0.37530072 0.42177915 0.48584881
0.60607255 0.57557158 0.43841459
0.64221701 0.72571249 0.44081143
0.63545240 0.42250971 0.43431498
0.57052998 0.32122546 0.36389854
0.56539641 0.36706744 0.55913549
0.28210881 0.52272269 0.18719264
0.30951908 0.51019401 0.35592116
0.19345854 0.56124119 0.15169078
0.13357373 0.59623251 0.27294288
0.60237094 0.58368056 0.32889599
0.62495654 0.50039622 0.46207561
0.63806466 0.71482559 0.33035667
0.68977800 0.76712454 0.45658777
0.39531528 0.47588653 0.40307351
0.34619259 0.45965880 0.57114985
0.46885047 0.55501414 0.36300756
0.59004809 0.37030183 0.45217664
0.60072100 0.38587570 0.64545217
0.60546591 0.25836627 0.32634950
0.20402090 0.49817364 0.38531845
0.22349426 0.57762264 0.35100030
0.25664351 0.54300652 0.15648477
0.26244236 0.37357976 0.34390847
0.29932008 0.37753260 0.25136377
0.24082799 0.37953831 0.23343242
0.11085533 0.46177602 0.17808310
0.12184268 0.43783529 0.29035557
0.15978130 0.41571958 0.20454228
0.17491842 0.58420928 0.10845296
0.10518409 0.58396139 0.29898335
0.37738213 0.55898799 0.27135506
0.35991778 0.59782864 0.42224217
0.47419069 0.42287820 0.41401361
0.45223798 0.45632076 0.26397229
0.34393977 0.37276882 0.44535224
0.41486597 0.38765948 0.52476297
0.31458220 0.47619732 0.55999455
0.36222709 0.49013986 0.61501836
0.49443838 0.56863506 0.32166867
0.47429712 0.57676232 0.42334394
0.64045051 0.64054600 0.55867732
0.67894948 0.62049593 0.47333518
0.61500007 0.62566795 0.30651745
0.54912161 0.57208638 0.56252566
0.53002731 0.54307276 0.45875451
0.53424532 0.63091002 0.47698487
0.59385783 0.82658779 0.45621197
0.59667887 0.78168591 0.55856136
0.56254517 0.75205734 0.47047615
0.64594451 0.75231397 0.29243370
0.69016163 0.80216059 0.50123824
0.64690677 0.41758922 0.33750028
0.67459449 0.40232057 0.48908157
0.52879533 0.28926174 0.39677253
0.56235686 0.36401556 0.28449969
0.52811570 0.41658683 0.56556043
0.54817030 0.29759047 0.57068069
0.60709871 0.43422675 0.66078422
0.62752258 0.35685435 0.65896332
0.63015362 0.26959808 0.28215786
0.61504138 0.22058767 0.36774016
position of ions in cartesian coordinates (Angst):
6.46906080 10.53567560 4.90255905
8.02849590 7.93229620 4.17177795
4.12108740 9.11039380 3.42189210
19.35040620 12.78597780 7.28574840
16.50146010 11.64580500 7.35737745
17.83896810 15.52290640 7.28407575
8.08709400 9.79624160 4.27693770
5.06838960 10.70398500 3.68812725
10.82966040 10.78243580 5.41626540
13.47948990 9.47562660 5.40631455
11.25902160 8.43558300 7.28773215
18.18217650 11.51143160 6.57621885
19.26651030 14.51424980 6.61217145
19.06357200 8.45019420 6.51472470
17.11589940 6.42450920 5.45847810
16.96189230 7.34134880 8.38703235
8.46326430 10.45445380 2.80788960
9.28557240 10.20388020 5.33881740
5.80375620 11.22482380 2.27536170
4.00721190 11.92465020 4.09414320
18.07112820 11.67361120 4.93343985
18.74869620 10.00792440 6.93113415
19.14193980 14.29651180 4.95535005
20.69334000 15.34249080 6.84881655
11.85945840 9.51773060 6.04610265
10.38577770 9.19317600 8.56724775
14.06551410 11.10028280 5.44511340
17.70144270 7.40603660 6.78264960
18.02163000 7.71751400 9.68178255
18.16397730 5.16732540 4.89524250
6.12062700 9.96347280 5.77977675
6.70482780 11.55245280 5.26500450
7.69930530 10.86013040 2.34727155
7.87327080 7.47159520 5.15862705
8.97960240 7.55065200 3.77045655
7.22483970 7.59076620 3.50148630
3.32565990 9.23552040 2.67124650
3.65528040 8.75670580 4.35533355
4.79343900 8.31439160 3.06813420
5.24755260 11.68418560 1.62679440
3.15552270 11.67922780 4.48475025
11.32146390 11.17975980 4.07032590
10.79753340 11.95657280 6.33363255
14.22572070 8.45756400 6.21020415
13.56713940 9.12641520 3.95958435
10.31819310 7.45537640 6.68028360
12.44597910 7.75318960 7.87144455
9.43746600 9.52394640 8.39991825
10.86681270 9.80279720 9.22527540
14.83315140 11.37270120 4.82503005
14.22891360 11.53524640 6.35015910
19.21351530 12.81092000 8.38015980
20.36848440 12.40991860 7.10002770
18.45000210 12.51335900 4.59776175
16.47364830 11.44172760 8.43788490
15.90081930 10.86145520 6.88131765
16.02735960 12.61820040 7.15477305
17.81573490 16.53175580 6.84317955
17.90036610 15.63371820 8.37842040
16.87635510 15.04114680 7.05714225
19.37833530 15.04627940 4.38650550
20.70484890 16.04321180 7.51857360
19.40720310 8.35178440 5.06250420
20.23783470 8.04641140 7.33622355
15.86385990 5.78523480 5.95158795
16.87070580 7.28031120 4.26749535
15.84347100 8.33173660 8.48340645
16.44510900 5.95180940 8.56021035
18.21296130 8.68453500 9.91176330
18.82567740 7.13708700 9.88444980
18.90460860 5.39196160 4.23236790
18.45124140 4.41175340 5.51610240
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2392
Maximum index for augmentation-charges 1426 (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) : 0.1451269E+04 (-0.4422764E+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 = 14855.44907244
-Hartree energ DENC = -20370.88533278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25770921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00133697
eigenvalues EBANDS = -1103.40080838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.26925569 eV
energy without entropy = 1451.27059266 energy(sigma->0) = 1451.26970135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223575E+04 (-0.1147288E+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 = 14855.44907244
-Hartree energ DENC = -20370.88533278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25770921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05690854
eigenvalues EBANDS = -2327.03389723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.69441235 eV
energy without entropy = 227.63750382 energy(sigma->0) = 227.67544284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931408E+03 (-0.5898419E+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 = 14855.44907244
-Hartree energ DENC = -20370.88533278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25770921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02883079
eigenvalues EBANDS = -2920.14664371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.44641188 eV
energy without entropy = -365.47524267 energy(sigma->0) = -365.45602214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6781441E+02 (-0.6756085E+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 = 14855.44907244
-Hartree energ DENC = -20370.88533278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25770921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03847245
eigenvalues EBANDS = -2987.97069931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26082581 eV
energy without entropy = -433.29929826 energy(sigma->0) = -433.27364996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1484358E+01 (-0.1481865E+01)
number of electron 183.9999990 magnetization
augmentation part 8.2876656 magnetization
Broyden mixing:
rms(total) = 0.42680E+01 rms(broyden)= 0.42655E+01
rms(prec ) = 0.44277E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -20370.88533278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25770921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03894585
eigenvalues EBANDS = -2989.45553063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.74518374 eV
energy without entropy = -434.78412959 energy(sigma->0) = -434.75816569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586456E+02 (-0.1485219E+02)
number of electron 183.9999990 magnetization
augmentation part 6.3903557 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -20799.42763138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52109000
PAW double counting = 10139.04258409 -9993.56074112
entropy T*S EENTRO = 0.03854641
eigenvalues EBANDS = -2535.18525304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88062701 eV
energy without entropy = -388.91917342 energy(sigma->0) = -388.89347581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446501E+01 (-0.1313232E+01)
number of electron 183.9999991 magnetization
augmentation part 6.1005520 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -20942.16088361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.69281818
PAW double counting = 15057.09686680 -14912.33910467
entropy T*S EENTRO = 0.01833711
eigenvalues EBANDS = -2396.43293799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43412615 eV
energy without entropy = -385.45246326 energy(sigma->0) = -385.44023852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476135E+01 (-0.1824192E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1944826 magnetization
Broyden mixing:
rms(total) = 0.42524E+00 rms(broyden)= 0.42519E+00
rms(prec ) = 0.44449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2793 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21016.23515013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.68336258
PAW double counting = 17301.47252372 -17156.93013181
entropy T*S EENTRO = 0.04434182
eigenvalues EBANDS = -2324.68371503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95799082 eV
energy without entropy = -384.00233263 energy(sigma->0) = -383.97277142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5391101E+00 (-0.1048502E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1691855 magnetization
Broyden mixing:
rms(total) = 0.98927E-01 rms(broyden)= 0.98822E-01
rms(prec ) = 0.11917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
2.3189 1.0211 1.0211 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21100.63897632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83967646
PAW double counting = 18985.30737728 -18841.07033888
entropy T*S EENTRO = 0.02536689
eigenvalues EBANDS = -2243.57276419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41888072 eV
energy without entropy = -383.44424762 energy(sigma->0) = -383.42733636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6078205E-01 (-0.9984526E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1574012 magnetization
Broyden mixing:
rms(total) = 0.79366E-01 rms(broyden)= 0.79334E-01
rms(prec ) = 0.96653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
2.2786 1.2899 0.9205 1.0497 1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21120.24622912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37585437
PAW double counting = 19066.59319119 -18922.33053549
entropy T*S EENTRO = 0.03427415
eigenvalues EBANDS = -2224.47543181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35809867 eV
energy without entropy = -383.39237282 energy(sigma->0) = -383.36952339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3494765E-01 (-0.1133062E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1559540 magnetization
Broyden mixing:
rms(total) = 0.69480E-01 rms(broyden)= 0.69368E-01
rms(prec ) = 0.83724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.0306 2.0306 1.0922 1.0922 0.6934 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21136.26723012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62639959
PAW double counting = 19059.52133849 -18915.19257876
entropy T*S EENTRO = 0.04014340
eigenvalues EBANDS = -2208.74200165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32315102 eV
energy without entropy = -383.36329442 energy(sigma->0) = -383.33653215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2093459E-01 (-0.2338762E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1549697 magnetization
Broyden mixing:
rms(total) = 0.43808E-01 rms(broyden)= 0.43708E-01
rms(prec ) = 0.56951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
2.2216 2.2216 1.0802 1.0802 0.8059 0.8059 0.4620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21150.65513906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85965059
PAW double counting = 19043.11618997 -18898.74341762
entropy T*S EENTRO = 0.03966973
eigenvalues EBANDS = -2194.60994807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30221643 eV
energy without entropy = -383.34188617 energy(sigma->0) = -383.31543968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8367490E-02 (-0.9686469E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1539730 magnetization
Broyden mixing:
rms(total) = 0.28194E-01 rms(broyden)= 0.28107E-01
rms(prec ) = 0.40869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
2.6197 2.6197 1.1187 1.1187 1.0278 0.7426 0.7426 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21161.68779657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04573849
PAW double counting = 19039.55930129 -18895.16757751
entropy T*S EENTRO = 0.04037120
eigenvalues EBANDS = -2183.77466387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29384894 eV
energy without entropy = -383.33422014 energy(sigma->0) = -383.30730601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3198397E-03 (-0.2273550E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1496436 magnetization
Broyden mixing:
rms(total) = 0.66894E-01 rms(broyden)= 0.66747E-01
rms(prec ) = 0.76264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.7015 2.7015 1.1282 1.1282 0.9576 0.9385 0.9385 0.4156 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21178.74529755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30748622
PAW double counting = 19030.16138070 -18885.73862529
entropy T*S EENTRO = 0.04155611
eigenvalues EBANDS = -2167.01080733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29352910 eV
energy without entropy = -383.33508522 energy(sigma->0) = -383.30738114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2800306E-02 (-0.5518830E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1498721 magnetization
Broyden mixing:
rms(total) = 0.13219E-01 rms(broyden)= 0.12841E-01
rms(prec ) = 0.20930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
3.3729 2.5115 1.2348 1.2348 1.0967 0.9170 0.8834 0.8834 0.4108 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21185.07527968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37684096
PAW double counting = 19020.11367136 -18875.68528004
entropy T*S EENTRO = 0.03968366
eigenvalues EBANDS = -2160.75114309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29072880 eV
energy without entropy = -383.33041246 energy(sigma->0) = -383.30395669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1019216E-01 (-0.5108319E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1491820 magnetization
Broyden mixing:
rms(total) = 0.10730E-01 rms(broyden)= 0.10714E-01
rms(prec ) = 0.15307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
3.9064 2.5185 1.7486 0.9476 0.9476 1.2122 1.2122 0.9301 0.8147 0.4046
0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21195.87271430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47099432
PAW double counting = 18999.61438593 -18855.17673453
entropy T*S EENTRO = 0.03978460
eigenvalues EBANDS = -2150.06741501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30092096 eV
energy without entropy = -383.34070555 energy(sigma->0) = -383.31418249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1233528E-01 (-0.3676030E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1485909 magnetization
Broyden mixing:
rms(total) = 0.81592E-02 rms(broyden)= 0.81443E-02
rms(prec ) = 0.10847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
5.2205 2.4564 2.4564 1.2577 1.1163 1.1163 0.9338 0.9338 0.8655 0.8655
0.4050 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21204.28553967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51959219
PAW double counting = 18985.53792930 -18841.09691922
entropy T*S EENTRO = 0.03963620
eigenvalues EBANDS = -2141.71873309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31325624 eV
energy without entropy = -383.35289244 energy(sigma->0) = -383.32646831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9883082E-02 (-0.1887574E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1493425 magnetization
Broyden mixing:
rms(total) = 0.54248E-02 rms(broyden)= 0.54017E-02
rms(prec ) = 0.66711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
5.5892 2.6194 2.5398 1.2451 1.2451 0.9325 0.9325 1.0342 1.0342 1.0204
0.8168 0.4047 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21209.54458785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53846961
PAW double counting = 18983.21643110 -18838.77233260
entropy T*S EENTRO = 0.03972985
eigenvalues EBANDS = -2136.49162747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32313932 eV
energy without entropy = -383.36286917 energy(sigma->0) = -383.33638261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6656409E-02 (-0.5893304E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1487805 magnetization
Broyden mixing:
rms(total) = 0.41669E-02 rms(broyden)= 0.41650E-02
rms(prec ) = 0.50120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
5.9438 2.7384 2.5242 1.4288 1.4288 0.9502 0.9502 1.1165 1.0341 1.0341
0.7790 0.7790 0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21211.02699285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53950592
PAW double counting = 18989.84483309 -18845.40217950
entropy T*S EENTRO = 0.03970030
eigenvalues EBANDS = -2135.01544072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32979573 eV
energy without entropy = -383.36949603 energy(sigma->0) = -383.34302916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4918687E-02 (-0.1831773E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1486879 magnetization
Broyden mixing:
rms(total) = 0.30320E-02 rms(broyden)= 0.30318E-02
rms(prec ) = 0.37137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
6.7802 3.2646 2.3265 1.9704 1.3214 1.3214 0.9637 0.9637 1.0534 1.0534
0.9113 0.8452 0.8452 0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21211.75051224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53280074
PAW double counting = 18995.67107041 -18851.22781557
entropy T*S EENTRO = 0.03968441
eigenvalues EBANDS = -2134.29072021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33471442 eV
energy without entropy = -383.37439883 energy(sigma->0) = -383.34794255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5022881E-02 (-0.3454464E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1486051 magnetization
Broyden mixing:
rms(total) = 0.18662E-02 rms(broyden)= 0.18563E-02
rms(prec ) = 0.22375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
7.2106 3.5731 2.4268 2.4268 1.2102 1.2102 1.0086 1.0086 1.1256 1.1256
0.8855 0.8855 0.9259 0.8187 0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.50818010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52323547
PAW double counting = 18999.87940344 -18855.43520598
entropy T*S EENTRO = 0.03957547
eigenvalues EBANDS = -2133.52934364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33973730 eV
energy without entropy = -383.37931277 energy(sigma->0) = -383.35292912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1962160E-02 (-0.9564212E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1485320 magnetization
Broyden mixing:
rms(total) = 0.11882E-02 rms(broyden)= 0.11879E-02
rms(prec ) = 0.14170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
7.5151 3.9237 2.4872 2.4872 1.4179 1.4179 1.0873 1.0873 0.9480 0.9480
1.0288 1.0288 0.9385 0.8116 0.8116 0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.71242461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52030756
PAW double counting = 19000.15658546 -18855.71217141
entropy T*S EENTRO = 0.03956050
eigenvalues EBANDS = -2133.32433499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34169946 eV
energy without entropy = -383.38125996 energy(sigma->0) = -383.35488629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1171906E-02 (-0.5428483E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1485193 magnetization
Broyden mixing:
rms(total) = 0.10191E-02 rms(broyden)= 0.10154E-02
rms(prec ) = 0.12180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
7.8409 4.2728 2.5035 2.5035 1.5353 1.5353 1.0835 1.0835 1.1738 1.0417
1.0417 0.9570 0.9570 0.8658 0.8266 0.8266 0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.81968976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51842612
PAW double counting = 18999.27335519 -18854.82914184
entropy T*S EENTRO = 0.03956598
eigenvalues EBANDS = -2133.21616508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34287136 eV
energy without entropy = -383.38243735 energy(sigma->0) = -383.35606002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6037881E-03 (-0.1756868E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1485169 magnetization
Broyden mixing:
rms(total) = 0.40004E-03 rms(broyden)= 0.39908E-03
rms(prec ) = 0.52917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
8.3027 4.9911 2.6101 2.6101 1.7687 1.4818 1.4818 1.0928 1.0928 1.1071
1.1071 0.9454 0.9454 0.9304 0.9304 0.8302 0.8302 0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.88902876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51792553
PAW double counting = 18998.86752952 -18854.42347921
entropy T*S EENTRO = 0.03954806
eigenvalues EBANDS = -2133.14674832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34347515 eV
energy without entropy = -383.38302322 energy(sigma->0) = -383.35665784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4101697E-03 (-0.1772727E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1485419 magnetization
Broyden mixing:
rms(total) = 0.48107E-03 rms(broyden)= 0.47915E-03
rms(prec ) = 0.55077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
8.4135 5.3022 2.8483 2.4929 2.1945 1.4487 1.4487 1.1247 1.1247 1.1404
1.1404 0.9540 0.9540 0.9868 0.9420 0.9420 0.8385 0.8385 0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.92441934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51729143
PAW double counting = 18998.41894448 -18853.97496850
entropy T*S EENTRO = 0.03953800
eigenvalues EBANDS = -2133.11104942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34388532 eV
energy without entropy = -383.38342332 energy(sigma->0) = -383.35706466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1429433E-03 (-0.5494175E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485254 magnetization
Broyden mixing:
rms(total) = 0.18994E-03 rms(broyden)= 0.18907E-03
rms(prec ) = 0.23498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
8.4969 5.4675 2.9138 2.5528 1.9464 1.8473 1.2584 1.2584 1.1148 1.1148
1.2022 1.2022 0.9434 0.9434 0.9681 0.9681 0.8643 0.8338 0.8338 0.4047
0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.94621412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51777051
PAW double counting = 18998.28877249 -18853.84485548
entropy T*S EENTRO = 0.03953707
eigenvalues EBANDS = -2133.08981677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34402827 eV
energy without entropy = -383.38356533 energy(sigma->0) = -383.35720729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6183218E-04 (-0.2616886E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485169 magnetization
Broyden mixing:
rms(total) = 0.18977E-03 rms(broyden)= 0.18966E-03
rms(prec ) = 0.21919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8028
8.5686 5.7315 3.3039 2.4896 2.1010 2.1010 1.3269 1.3269 1.1458 1.1458
0.9641 0.9641 1.0927 1.0737 1.0737 0.9979 0.9979 0.8781 0.8283 0.8283
0.4047 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.94847797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51751899
PAW double counting = 18998.18838503 -18853.74440988
entropy T*S EENTRO = 0.03953070
eigenvalues EBANDS = -2133.08741502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34409010 eV
energy without entropy = -383.38362080 energy(sigma->0) = -383.35726700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5267140E-04 (-0.1826066E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485286 magnetization
Broyden mixing:
rms(total) = 0.12869E-03 rms(broyden)= 0.12850E-03
rms(prec ) = 0.14873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
8.6926 6.2175 3.7663 2.7067 2.3125 2.1684 1.2265 1.2265 1.3682 1.3682
1.0861 1.0861 0.3175 0.4047 0.9485 0.9485 1.0905 1.0905 0.9552 0.9552
0.8356 0.8356 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.95363243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51739982
PAW double counting = 18998.12256243 -18853.67853457
entropy T*S EENTRO = 0.03952636
eigenvalues EBANDS = -2133.08224241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34414277 eV
energy without entropy = -383.38366912 energy(sigma->0) = -383.35731822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2954836E-04 (-0.1581409E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485414 magnetization
Broyden mixing:
rms(total) = 0.11156E-03 rms(broyden)= 0.11149E-03
rms(prec ) = 0.12130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
8.6888 6.4028 3.8692 2.5337 2.5337 2.2539 1.1579 1.1579 1.3603 1.3603
1.0886 1.0886 0.3175 0.4047 1.0877 1.0877 0.9599 0.9599 0.9758 0.9758
0.8306 0.8306 0.9506 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.96017394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51734660
PAW double counting = 18998.30111315 -18853.85709996
entropy T*S EENTRO = 0.03952535
eigenvalues EBANDS = -2133.07566153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34417232 eV
energy without entropy = -383.38369766 energy(sigma->0) = -383.35734743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7491955E-05 (-0.4826227E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1485414 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.44907244
-Hartree energ DENC = -21212.96399410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51742647
PAW double counting = 18998.37547300 -18853.93147341
entropy T*S EENTRO = 0.03952456
eigenvalues EBANDS = -2133.07191437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34417981 eV
energy without entropy = -383.38370437 energy(sigma->0) = -383.35735466
--------------------------------------------------------------------------------------------------------
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 -57.5463 2 -57.3787 3 -57.9431 4 -57.6570 5 -57.5358
6 -58.0437 7 -93.0150 8 -93.4904 9 -92.9751 10 -92.7172
11 -92.7025 12 -93.1881 13 -93.6002 14 -93.1656 15 -92.7829
16 -92.8920 17 -79.3208 18 -79.6473 19 -80.4005 20 -80.2160
21 -79.6116 22 -79.8670 23 -80.5315 24 -80.3044 25 -71.9025
26 -72.1563 27 -72.1366 28 -71.9460 29 -72.4242 30 -72.2300
31 -41.6640 32 -41.5698 33 -43.3722 34 -41.1764 35 -41.1323
36 -41.2369 37 -41.7421 38 -41.7766 39 -41.7100 40 -44.7260
41 -44.6673 42 -39.6793 43 -39.6795 44 -39.7156 45 -39.6892
46 -39.6651 47 -39.7651 48 -42.8532 49 -42.8767 50 -42.7592
51 -42.8823 52 -41.8144 53 -41.7399 54 -43.6302 55 -41.4185
56 -41.4067 57 -41.5407 58 -41.8350 59 -41.8653 60 -41.8124
61 -44.8496 62 -44.7443 63 -39.9362 64 -39.8987 65 -39.8167
66 -39.8208 67 -39.7734 68 -39.8714 69 -43.1815 70 -43.1873
71 -42.9412 72 -42.9589
E-fermi : -5.1226 XC(G=0): -1.0263 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0884 2.00000
2 -24.9775 2.00000
3 -24.5322 2.00000
4 -24.4219 2.00000
5 -24.2410 2.00000
6 -24.0116 2.00000
7 -23.7297 2.00000
8 -23.4784 2.00000
9 -20.6517 2.00000
10 -20.4873 2.00000
11 -20.3604 2.00000
12 -20.2725 2.00000
13 -19.5721 2.00000
14 -19.4774 2.00000
15 -17.3434 2.00000
16 -17.1984 2.00000
17 -16.8661 2.00000
18 -16.6647 2.00000
19 -16.4586 2.00000
20 -16.2354 2.00000
21 -13.7562 2.00000
22 -13.5595 2.00000
23 -13.4112 2.00000
24 -13.1827 2.00000
25 -12.8186 2.00000
26 -12.7611 2.00000
27 -12.5895 2.00000
28 -12.4832 2.00000
29 -12.2972 2.00000
30 -12.0818 2.00000
31 -11.7681 2.00000
32 -11.5779 2.00000
33 -11.5593 2.00000
34 -11.3594 2.00000
35 -11.2769 2.00000
36 -11.1473 2.00000
37 -10.6181 2.00000
38 -10.4806 2.00000
39 -10.2925 2.00000
40 -10.1443 2.00000
41 -10.0547 2.00000
42 -9.8946 2.00000
43 -9.8798 2.00000
44 -9.7578 2.00000
45 -9.6857 2.00000
46 -9.6747 2.00000
47 -9.5403 2.00000
48 -9.5128 2.00000
49 -9.4198 2.00000
50 -9.3838 2.00000
51 -9.3146 2.00000
52 -9.2881 2.00000
53 -9.1508 2.00000
54 -9.0660 2.00000
55 -9.0352 2.00000
56 -8.8786 2.00000
57 -8.8585 2.00000
58 -8.6976 2.00000
59 -8.6634 2.00000
60 -8.5838 2.00000
61 -8.4824 2.00000
62 -8.4312 2.00000
63 -8.2256 2.00000
64 -8.1519 2.00000
65 -8.1388 2.00000
66 -8.0301 2.00000
67 -7.9244 2.00000
68 -7.8800 2.00000
69 -7.8746 2.00000
70 -7.7562 2.00000
71 -7.5623 2.00000
72 -7.4733 2.00000
73 -7.4349 2.00000
74 -7.3202 2.00000
75 -7.2478 2.00000
76 -7.1228 2.00000
77 -7.0266 2.00000
78 -6.9894 2.00000
79 -6.9138 2.00000
80 -6.8256 2.00000
81 -6.7967 2.00000
82 -6.7447 2.00000
83 -6.6841 2.00000
84 -6.5094 2.00000
85 -6.1379 2.00000
86 -6.0916 2.00000
87 -5.8928 2.00000
88 -5.8213 2.00001
89 -5.5704 2.00686
90 -5.3374 2.06239
91 -5.2974 2.01335
92 -5.2619 1.91740
93 -0.8439 -0.00000
94 -0.7402 -0.00000
95 -0.4138 -0.00000
96 -0.2822 -0.00000
97 -0.1903 -0.00000
98 -0.1185 -0.00000
99 -0.0251 -0.00000
100 0.0133 -0.00000
101 0.1713 -0.00000
102 0.2386 0.00000
103 0.2840 0.00000
104 0.3623 0.00000
105 0.3865 0.00000
106 0.4085 0.00000
107 0.5108 0.00000
108 0.5396 0.00000
109 0.5804 0.00000
110 0.6367 0.00000
111 0.6549 0.00000
112 0.6701 0.00000
113 0.6872 0.00000
114 0.7175 0.00000
115 0.7634 0.00000
116 0.7872 0.00000
117 0.8133 0.00000
118 0.8305 0.00000
119 0.8421 0.00000
120 0.8732 0.00000
121 0.9081 0.00000
122 0.9222 0.00000
123 0.9559 0.00000
124 1.0623 0.00000
125 1.0753 0.00000
126 1.0848 0.00000
127 1.1065 0.00000
128 1.1276 0.00000
129 1.1564 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.101 0.203 -0.039 0.015 0.031 -0.006
-3.067 1.327 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -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 4917.34354 4307.07617 5631.01666 681.95029 -464.22384 1299.53084
Hartree 6884.30415 6439.86381 7888.80902 584.81148 -391.72333 1249.02028
E(xc) -724.04072 -724.42623 -724.23575 0.25405 -0.29820 -0.02807
Local -13791.96876-12736.21326-15488.58389 -1259.84376 834.36742 -2550.70551
n-local -65.58072 -62.57331 -64.03219 -0.27190 -0.27223 -1.63930
augment 10.91587 10.17356 10.04616 -0.34475 1.45631 -0.01997
Kinetic 2747.80317 2743.23477 2723.77234 -5.65390 21.12031 5.44533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4607276 -10.1017395 -10.4449090 0.9015223 0.4264298 1.6035976
in kB -1.5061762 -1.7983087 -1.8593996 0.1604887 0.0759129 0.2854720
external PRESSURE = -1.7212948 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.296E+02 -.579E+02 -.564E+02 0.309E+02 0.651E+02 0.582E+02 -.132E+01 -.699E+01 -.174E+01 0.113E-04 -.479E-05 0.706E-05
-.771E+02 0.580E+02 -.458E+02 0.830E+02 -.623E+02 0.474E+02 -.576E+01 0.423E+01 -.154E+01 0.104E-04 -.106E-05 -.225E-04
-.711E+02 0.120E+02 0.649E+02 0.761E+02 -.104E+02 -.696E+02 -.512E+01 -.154E+01 0.473E+01 -.106E-03 0.115E-04 0.115E-03
-.358E+02 0.836E+02 -.328E+02 0.377E+02 -.889E+02 0.371E+02 -.194E+01 0.535E+01 -.429E+01 -.516E-04 0.160E-03 -.606E-04
-----------------------------------------------------------------------------------------------
0.373E+02 -.565E+02 -.329E+02 0.114E-12 0.142E-13 -.213E-13 -.373E+02 0.565E+02 0.329E+02 0.152E-02 -.186E-02 -.931E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46906 10.53568 4.90256 -0.003293 -0.000421 0.003795
8.02850 7.93230 4.17178 -0.004255 -0.005788 0.003206
4.12109 9.11039 3.42189 0.004729 0.005603 -0.003529
19.35041 12.78598 7.28575 0.102813 0.018636 0.001718
16.50146 11.64580 7.35738 -0.018239 -0.165171 0.063450
17.83897 15.52291 7.28408 -0.002795 0.002987 -0.004441
8.08709 9.79624 4.27694 -0.002440 -0.016928 -0.019819
5.06839 10.70398 3.68813 0.001858 0.012252 0.001490
10.82966 10.78244 5.41627 -0.001588 -0.023552 0.006607
13.47949 9.47563 5.40631 -0.094605 0.100154 -0.105260
11.25902 8.43558 7.28773 -0.043757 0.024729 0.011731
18.18218 11.51143 6.57622 -0.049932 0.030050 0.170870
19.26651 14.51425 6.61217 0.045053 0.052380 0.003198
19.06357 8.45019 6.51472 -0.058826 -0.049506 -0.082858
17.11590 6.42451 5.45848 0.045146 -0.182240 -0.074763
16.96189 7.34135 8.38703 -0.220738 -0.027725 -0.373415
8.46326 10.45445 2.80789 0.008717 -0.010912 -0.013893
9.28557 10.20388 5.33882 -0.043018 0.018118 0.008992
5.80376 11.22482 2.27536 -0.005124 -0.002262 0.010506
4.00721 11.92465 4.09414 0.006505 0.007857 -0.003301
18.07113 11.67361 4.93344 -0.023823 -0.011805 0.008332
18.74870 10.00792 6.93113 0.066932 0.004444 0.013482
19.14194 14.29651 4.95535 0.007966 -0.003998 -0.011043
20.69334 15.34249 6.84882 0.007075 0.039524 0.007754
11.85946 9.51773 6.04610 0.095096 -0.019429 -0.089037
10.38578 9.19318 8.56725 -0.024945 0.004202 0.019199
14.06551 11.10028 5.44511 0.128205 0.136005 -0.115480
17.70144 7.40604 6.78265 0.051563 0.128855 0.303121
18.02163 7.71751 9.68178 -0.034976 -0.018551 0.033693
18.16398 5.16733 4.89524 0.008203 0.026685 0.007660
6.12063 9.96347 5.77978 0.000803 0.003632 -0.000441
6.70483 11.55245 5.26500 -0.003114 -0.004285 -0.006436
7.69931 10.86013 2.34727 -0.007827 0.001239 -0.005159
7.87327 7.47160 5.15863 -0.001803 -0.004308 0.011134
8.97960 7.55065 3.77046 0.002676 0.001020 -0.000478
7.22484 7.59077 3.50149 0.000177 0.002132 -0.001120
3.32566 9.23552 2.67125 -0.000466 -0.001611 -0.000657
3.65528 8.75671 4.35533 -0.000854 0.002394 -0.003709
4.79344 8.31439 3.06813 -0.005254 -0.009079 -0.003323
5.24755 11.68419 1.62679 -0.007817 0.006807 -0.006752
3.15552 11.67923 4.48475 -0.014515 -0.016464 0.010050
11.32146 11.17976 4.07033 -0.010280 0.002386 -0.026026
10.79753 11.95657 6.33363 -0.002177 0.022096 0.015353
14.22572 8.45756 6.21020 0.022817 0.000989 -0.002930
13.56714 9.12642 3.95958 -0.063550 -0.134634 -0.037862
10.31819 7.45538 6.68028 -0.037028 -0.052953 0.006739
12.44598 7.75319 7.87144 0.018062 -0.014051 0.014897
9.43747 9.52395 8.39992 0.028202 -0.009076 0.007488
10.86681 9.80280 9.22528 -0.014806 -0.002147 -0.005838
14.83315 11.37270 4.82503 -0.168876 -0.113668 -0.038929
14.22891 11.53525 6.35016 -0.196204 0.040858 0.011017
19.21352 12.81092 8.38016 0.026421 0.001850 -0.000134
20.36848 12.40992 7.10003 0.152587 0.045565 0.015566
18.45000 12.51336 4.59776 -0.012390 0.021566 -0.013187
16.47365 11.44173 8.43788 0.162191 0.125675 0.013351
15.90082 10.86146 6.88132 -0.062090 -0.031965 0.049514
16.02736 12.61820 7.15477 0.011663 -0.003497 0.056577
17.81573 16.53176 6.84318 0.005695 -0.008300 0.001141
17.90037 15.63372 8.37842 0.006717 -0.001030 -0.007823
16.87636 15.04115 7.05714 -0.010779 -0.003528 -0.001360
19.37834 15.04628 4.38651 0.000360 -0.003824 -0.003061
20.70485 16.04321 7.51857 -0.002933 -0.007263 -0.012775
19.40720 8.35178 5.06250 0.010325 -0.001737 0.011012
20.23783 8.04641 7.33622 0.031671 -0.019426 0.029885
15.86386 5.78523 5.95159 -0.019442 -0.002486 0.012795
16.87071 7.28031 4.26750 -0.008754 0.037616 -0.041005
15.84347 8.33174 8.48341 0.074228 -0.052287 0.024897
16.44511 5.95181 8.56021 0.020856 0.017237 0.026014
18.21296 8.68454 9.91176 0.024854 0.195494 0.064979
18.82568 7.13709 9.88445 0.173653 -0.131852 0.059622
18.90461 5.39196 4.23237 -0.051969 -0.023799 0.050872
18.45124 4.41175 5.51610 -0.018536 0.050527 -0.055865
-----------------------------------------------------------------------------------
total drift: -0.021437 -0.037588 -0.019814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3441798096 eV
energy without entropy= -383.3837043706 energy(sigma->0) = -383.35735466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.500 0.013 2.186
5 0.674 1.514 0.017 2.205
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.680 0.987 0.239 1.906
11 0.680 0.984 0.237 1.901
12 0.667 0.969 0.341 1.977
13 0.672 0.960 0.319 1.951
14 0.674 0.967 0.275 1.915
15 0.679 0.983 0.237 1.899
16 0.680 0.979 0.235 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.949 0.010 4.203
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.963 2.235 0.014 3.212
27 0.970 2.228 0.014 3.212
28 0.974 2.195 0.006 3.175
29 0.963 2.245 0.014 3.222
30 0.963 2.231 0.014 3.208
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 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
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 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 677.495
User time (sec): 605.525
System time (sec): 71.970
Elapsed time (sec): 678.945
Maximum memory used (kb): 1299016.
Average memory used (kb): N/A
Minor page faults: 413483
Major page faults: 0
Voluntary context switches: 12423