iterations/neb0_image09_iter56_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 09:47:06
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 0.226 0.525 0.347- 31 1.10 32 1.10 8 1.81 7 1.87
2 0.281 0.394 0.300- 34 1.10 35 1.11 36 1.11 7 1.88
3 0.151 0.453 0.249- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.662 0.648 0.465- 52 1.10 53 1.10 13 1.93 12 1.96
5 0.581 0.577 0.547- 56 1.14 55 1.20 57 1.24 12 1.89
6 0.585 0.774 0.463- 59 1.11 60 1.11 58 1.12 13 1.96
7 0.279 0.488 0.306- 17 1.65 18 1.67 1 1.87 2 1.88
8 0.181 0.533 0.267- 20 1.67 19 1.68 1 1.81 3 1.87
9 0.362 0.529 0.378- 42 1.58 43 1.58 18 1.58 25 1.75
10 0.441 0.468 0.332- 44 1.48 25 1.88 27 1.98
11 0.383 0.412 0.505- 46 1.40 47 1.45 26 1.70 25 1.75
12 0.617 0.579 0.444- 22 1.56 21 1.83 5 1.89 4 1.96
13 0.640 0.731 0.418- 24 1.69 23 1.69 4 1.93 6 1.96
14 0.628 0.420 0.411- 63 1.43 64 1.45 28 1.73 22 1.77
15 0.557 0.325 0.343- 66 1.46 65 1.51 30 1.75 28 1.84
16 0.555 0.367 0.541- 68 1.50 67 1.53 29 1.69 28 1.76
17 0.294 0.517 0.207- 33 0.98 7 1.65
18 0.311 0.516 0.390- 9 1.58 7 1.67
19 0.206 0.561 0.174- 40 0.96 8 1.68
20 0.145 0.594 0.296- 41 0.96 8 1.67
21 0.580 0.597 0.350- 54 0.87 12 1.83
22 0.634 0.505 0.443- 12 1.56 14 1.77
23 0.628 0.721 0.309- 61 0.96 13 1.69
24 0.678 0.792 0.425- 62 0.96 13 1.69
25 0.391 0.456 0.405- 9 1.75 11 1.75 10 1.88
26 0.359 0.455 0.590- 49 1.02 48 1.02 11 1.70
27 0.429 0.549 0.260- 50 1.01 10 1.98
28 0.579 0.378 0.434- 14 1.73 16 1.76 15 1.84
29 0.591 0.384 0.624- 70 1.03 69 1.07 16 1.69
30 0.592 0.261 0.304- 72 1.02 71 1.03 15 1.75
31 0.217 0.496 0.407- 1 1.10
32 0.237 0.574 0.371- 1 1.10
33 0.270 0.541 0.176- 17 0.98
34 0.276 0.371 0.367- 2 1.10
35 0.313 0.375 0.274- 2 1.11
36 0.254 0.376 0.255- 2 1.11
37 0.124 0.459 0.199- 3 1.09
38 0.135 0.436 0.312- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.188 0.583 0.130- 19 0.96
41 0.118 0.579 0.323- 20 0.96
42 0.371 0.551 0.278- 9 1.58
43 0.375 0.589 0.441- 9 1.58
44 0.482 0.463 0.386- 10 1.48
45 0.445 0.396 0.250-
46 0.354 0.361 0.483- 11 1.40
47 0.425 0.387 0.542- 11 1.45
48 0.328 0.474 0.586- 26 1.02
49 0.374 0.486 0.635- 26 1.02
50 0.448 0.576 0.303- 27 1.01
51 0.374 0.612 0.292-
52 0.654 0.653 0.536- 4 1.10
53 0.699 0.655 0.473- 4 1.10
54 0.590 0.622 0.307- 21 0.87
55 0.591 0.615 0.606- 5 1.20
56 0.584 0.528 0.586- 5 1.14
57 0.543 0.585 0.515- 5 1.24
58 0.582 0.825 0.434- 6 1.12
59 0.584 0.783 0.536- 6 1.11
60 0.552 0.752 0.447- 6 1.11
61 0.632 0.756 0.264- 23 0.96
62 0.679 0.815 0.481- 24 0.96
63 0.634 0.416 0.317- 14 1.43
64 0.664 0.396 0.466- 14 1.45
65 0.516 0.291 0.376- 15 1.51
66 0.549 0.366 0.265- 15 1.46
67 0.519 0.419 0.561- 16 1.53
68 0.536 0.299 0.550- 16 1.50
69 0.595 0.435 0.644- 29 1.07
70 0.620 0.359 0.643- 29 1.03
71 0.616 0.272 0.259- 30 1.03
72 0.601 0.221 0.343- 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)
0.225968170 0.524735770 0.346896740
0.280756450 0.393654110 0.300368840
0.150616210 0.452989960 0.248859230
0.662302360 0.647893980 0.465390940
0.580963150 0.576929530 0.546880970
0.585246490 0.773986880 0.462717980
0.279438910 0.487585690 0.305804300
0.181116430 0.533326270 0.266785480
0.362454470 0.529169580 0.377635070
0.440798410 0.467611290 0.331749040
0.383373570 0.411931060 0.505214240
0.617097320 0.578839270 0.443573620
0.639763510 0.731112470 0.418414170
0.627774880 0.420282870 0.411447470
0.557472250 0.325462170 0.343464180
0.555181630 0.367355190 0.540699400
0.293861890 0.516524010 0.206754600
0.310730910 0.515769590 0.389614140
0.206311440 0.561234660 0.174180970
0.145499530 0.593803990 0.296114970
0.579743900 0.596557960 0.349741170
0.634064030 0.504924520 0.442517490
0.628456750 0.721121660 0.308699470
0.678447010 0.792400150 0.424985480
0.390697240 0.455688770 0.405093800
0.359448570 0.455245940 0.589820900
0.428785630 0.549009140 0.260447250
0.578985040 0.377989710 0.434405730
0.591324130 0.384084660 0.624324600
0.591621030 0.260662400 0.303977040
0.216993090 0.495736120 0.406599780
0.237362600 0.574035380 0.370500530
0.269950360 0.540916600 0.175962000
0.275556940 0.370654260 0.366501680
0.312803110 0.375024280 0.273781090
0.254156290 0.376070030 0.254924790
0.124265990 0.459337900 0.199309580
0.135269190 0.436278180 0.311764050
0.172898250 0.412752000 0.226168340
0.187678810 0.582609020 0.130451270
0.118040630 0.579324590 0.322689000
0.370900880 0.551174230 0.277934030
0.375317560 0.589156600 0.441431990
0.481884330 0.462577940 0.385918830
0.444508890 0.396031430 0.250497830
0.353648770 0.360570170 0.483144590
0.424763270 0.387438120 0.542120470
0.327809230 0.474344200 0.586259340
0.374005650 0.486130860 0.635152880
0.447566010 0.576228370 0.303366460
0.374153160 0.611852820 0.291612980
0.654260110 0.653156250 0.536343040
0.698530690 0.655204520 0.472551140
0.590331960 0.621559420 0.306827120
0.590632680 0.614718920 0.605504370
0.583772070 0.527966130 0.586014730
0.543329830 0.585278560 0.514806880
0.582107420 0.825233610 0.433526880
0.584345710 0.782959090 0.535792630
0.552093400 0.751736180 0.447206990
0.631567990 0.755695390 0.264454760
0.679468740 0.815022430 0.481097940
0.633659540 0.415636010 0.316737010
0.664017550 0.395535020 0.466308980
0.515928250 0.290733690 0.375946570
0.548934870 0.366353490 0.264892440
0.518922880 0.418676170 0.561234110
0.535974070 0.298668010 0.549779470
0.594768580 0.435340430 0.643548680
0.619843890 0.358781320 0.642535420
0.616356810 0.271749450 0.259061920
0.600996520 0.221172770 0.342966150
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)
0.22596817 0.52473577 0.34689674
0.28075645 0.39365411 0.30036884
0.15061621 0.45298996 0.24885923
0.66230236 0.64789398 0.46539094
0.58096315 0.57692953 0.54688097
0.58524649 0.77398688 0.46271798
0.27943891 0.48758569 0.30580430
0.18111643 0.53332627 0.26678548
0.36245447 0.52916958 0.37763507
0.44079841 0.46761129 0.33174904
0.38337357 0.41193106 0.50521424
0.61709732 0.57883927 0.44357362
0.63976351 0.73111247 0.41841417
0.62777488 0.42028287 0.41144747
0.55747225 0.32546217 0.34346418
0.55518163 0.36735519 0.54069940
0.29386189 0.51652401 0.20675460
0.31073091 0.51576959 0.38961414
0.20631144 0.56123466 0.17418097
0.14549953 0.59380399 0.29611497
0.57974390 0.59655796 0.34974117
0.63406403 0.50492452 0.44251749
0.62845675 0.72112166 0.30869947
0.67844701 0.79240015 0.42498548
0.39069724 0.45568877 0.40509380
0.35944857 0.45524594 0.58982090
0.42878563 0.54900914 0.26044725
0.57898504 0.37798971 0.43440573
0.59132413 0.38408466 0.62432460
0.59162103 0.26066240 0.30397704
0.21699309 0.49573612 0.40659978
0.23736260 0.57403538 0.37050053
0.26995036 0.54091660 0.17596200
0.27555694 0.37065426 0.36650168
0.31280311 0.37502428 0.27378109
0.25415629 0.37607003 0.25492479
0.12426599 0.45933790 0.19930958
0.13526919 0.43627818 0.31176405
0.17289825 0.41275200 0.22616834
0.18767881 0.58260902 0.13045127
0.11804063 0.57932459 0.32268900
0.37090088 0.55117423 0.27793403
0.37531756 0.58915660 0.44143199
0.48188433 0.46257794 0.38591883
0.44450889 0.39603143 0.25049783
0.35364877 0.36057017 0.48314459
0.42476327 0.38743812 0.54212047
0.32780923 0.47434420 0.58625934
0.37400565 0.48613086 0.63515288
0.44756601 0.57622837 0.30336646
0.37415316 0.61185282 0.29161298
0.65426011 0.65315625 0.53634304
0.69853069 0.65520452 0.47255114
0.59033196 0.62155942 0.30682712
0.59063268 0.61471892 0.60550437
0.58377207 0.52796613 0.58601473
0.54332983 0.58527856 0.51480688
0.58210742 0.82523361 0.43352688
0.58434571 0.78295909 0.53579263
0.55209340 0.75173618 0.44720699
0.63156799 0.75569539 0.26445476
0.67946874 0.81502243 0.48109794
0.63365954 0.41563601 0.31673701
0.66401755 0.39553502 0.46630898
0.51592825 0.29073369 0.37594657
0.54893487 0.36635349 0.26489244
0.51892288 0.41867617 0.56123411
0.53597407 0.29866801 0.54977947
0.59476858 0.43534043 0.64354868
0.61984389 0.35878132 0.64253542
0.61635681 0.27174945 0.25906192
0.60099652 0.22117277 0.34296615
position of ions in cartesian coordinates (Angst):
6.77904510 10.49471540 5.20345110
8.42269350 7.87308220 4.50553260
4.51848630 9.05979920 3.73288845
19.86907080 12.95787960 6.98086410
17.42889450 11.53859060 8.20321455
17.55739470 15.47973760 6.94076970
8.38316730 9.75171380 4.58706450
5.43349290 10.66652540 4.00178220
10.87363410 10.58339160 5.66452605
13.22395230 9.35222580 4.97623560
11.50120710 8.23862120 7.57821360
18.51291960 11.57678540 6.65360430
19.19290530 14.62224940 6.27621255
18.83324640 8.40565740 6.17171205
16.72416750 6.50924340 5.15196270
16.65544890 7.34710380 8.11049100
8.81585670 10.33048020 3.10131900
9.32192730 10.31539180 5.84421210
6.18934320 11.22469320 2.61271455
4.36498590 11.87607980 4.44172455
17.39231700 11.93115920 5.24611755
19.02192090 10.09849040 6.63776235
18.85370250 14.42243320 4.63049205
20.35341030 15.84800300 6.37478220
11.72091720 9.11377540 6.07640700
10.78345710 9.10491880 8.84731350
12.86356890 10.98018280 3.90670875
17.36955120 7.55979420 6.51608595
17.73972390 7.68169320 9.36486900
17.74863090 5.21324800 4.55965560
6.50979270 9.91472240 6.09899670
7.12087800 11.48070760 5.55750795
8.09851080 10.81833200 2.63943000
8.26670820 7.41308520 5.49752520
9.38409330 7.50048560 4.10671635
7.62468870 7.52140060 3.82387185
3.72797970 9.18675800 2.98964370
4.05807570 8.72556360 4.67646075
5.18694750 8.25504000 3.39252510
5.63036430 11.65218040 1.95676905
3.54121890 11.58649180 4.84033500
11.12702640 11.02348460 4.16901045
11.25952680 11.78313200 6.62147985
14.45652990 9.25155880 5.78878245
13.33526670 7.92062860 3.75746745
10.60946310 7.21140340 7.24716885
12.74289810 7.74876240 8.13180705
9.83427690 9.48688400 8.79389010
11.22016950 9.72261720 9.52729320
13.42698030 11.52456740 4.55049690
11.22459480 12.23705640 4.37419470
19.62780330 13.06312500 8.04514560
20.95592070 13.10409040 7.08826710
17.70995880 12.43118840 4.60240680
17.71898040 12.29437840 9.08256555
17.51316210 10.55932260 8.79022095
16.29989490 11.70557120 7.72210320
17.46322260 16.50467220 6.50290320
17.53037130 15.65918180 8.03688945
16.56280200 15.03472360 6.70810485
18.94703970 15.11390780 3.96682140
20.38406220 16.30044860 7.21646910
19.00978620 8.31272020 4.75105515
19.92052650 7.91070040 6.99463470
15.47784750 5.81467380 5.63919855
16.46804610 7.32706980 3.97338660
15.56768640 8.37352340 8.41851165
16.07922210 5.97336020 8.24669205
17.84305740 8.70680860 9.65323020
18.59531670 7.17562640 9.63803130
18.49070430 5.43498900 3.88592880
18.02989560 4.42345540 5.14449225
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2389
Maximum index for augmentation-charges 1420 (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) : 0.1431487E+04 (-0.4403712E+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 = 14900.94879572
-Hartree energ DENC = -20450.11777695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.05454654
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06513960
eigenvalues EBANDS = -1087.18306635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1431.48731155 eV
energy without entropy = 1431.55245115 energy(sigma->0) = 1431.50902475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1200940E+04 (-0.1127556E+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 = 14900.94879572
-Hartree energ DENC = -20450.11777695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.05454654
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05988349
eigenvalues EBANDS = -2288.24834655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.54705444 eV
energy without entropy = 230.48717095 energy(sigma->0) = 230.52709328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5834499E+03 (-0.5782111E+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 = 14900.94879572
-Hartree energ DENC = -20450.11777695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.05454654
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2871.64994773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.90283442 eV
energy without entropy = -352.91443023 energy(sigma->0) = -352.90669969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6835370E+02 (-0.6794941E+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 = 14900.94879572
-Hartree energ DENC = -20450.11777695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.05454654
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160048
eigenvalues EBANDS = -2940.00364905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.25653107 eV
energy without entropy = -421.26813155 energy(sigma->0) = -421.26039790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1590877E+01 (-0.1587383E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2291742 magnetization
Broyden mixing:
rms(total) = 0.41999E+01 rms(broyden)= 0.41973E+01
rms(prec ) = 0.43639E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -20450.11777695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.05454654
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160512
eigenvalues EBANDS = -2941.59453059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.84740797 eV
energy without entropy = -422.85901309 energy(sigma->0) = -422.85127634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4459057E+02 (-0.1608643E+02)
number of electron 183.9999964 magnetization
augmentation part 6.0964779 magnetization
Broyden mixing:
rms(total) = 0.21931E+01 rms(broyden)= 0.21915E+01
rms(prec ) = 0.22418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
1.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -20873.76113360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.09676687
PAW double counting = 9866.53880984 -9720.84592758
entropy T*S EENTRO = 0.01336762
eigenvalues EBANDS = -2493.48922040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.25683592 eV
energy without entropy = -378.27020355 energy(sigma->0) = -378.26129180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1889007E+01 (-0.4535897E+01)
number of electron 183.9999959 magnetization
augmentation part 6.0813266 magnetization
Broyden mixing:
rms(total) = 0.12388E+01 rms(broyden)= 0.12376E+01
rms(prec ) = 0.12829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
1.2822 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -20968.18778993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.72073056
PAW double counting = 13733.95305083 -13588.58633674
entropy T*S EENTRO = 0.04341261
eigenvalues EBANDS = -2402.50139729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.36782864 eV
energy without entropy = -376.41124125 energy(sigma->0) = -376.38229951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.2745419E+01 (-0.4071216E+00)
number of electron 183.9999960 magnetization
augmentation part 5.9793671 magnetization
Broyden mixing:
rms(total) = 0.63590E+00 rms(broyden)= 0.63567E+00
rms(prec ) = 0.65527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
1.8344 1.2031 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21045.72370769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.92312269
PAW double counting = 15847.70025123 -15702.63463216
entropy T*S EENTRO = 0.01244900
eigenvalues EBANDS = -2326.09039409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.62240970 eV
energy without entropy = -373.63485870 energy(sigma->0) = -373.62655937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6377598E+00 (-0.1935350E+00)
number of electron 183.9999962 magnetization
augmentation part 5.9988348 magnetization
Broyden mixing:
rms(total) = 0.30959E+00 rms(broyden)= 0.30931E+00
rms(prec ) = 0.33005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
2.0758 0.7771 1.1612 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21117.44117738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.55415712
PAW double counting = 17545.24790790 -17400.30370431
entropy T*S EENTRO = 0.04109479
eigenvalues EBANDS = -2257.27342934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.98464991 eV
energy without entropy = -373.02574470 energy(sigma->0) = -372.99834818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.7626292E-01 (-0.3425750E+00)
number of electron 183.9999960 magnetization
augmentation part 6.0557363 magnetization
Broyden mixing:
rms(total) = 0.26619E+00 rms(broyden)= 0.26525E+00
rms(prec ) = 0.28838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.2791 1.0648 1.0648 0.7772 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21151.57906104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.85214088
PAW double counting = 17833.01797371 -17688.11236145
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -2224.28917640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.90838699 eV
energy without entropy = -372.91998298 energy(sigma->0) = -372.91225232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1648712E+00 (-0.1332971E+00)
number of electron 183.9999961 magnetization
augmentation part 5.9929751 magnetization
Broyden mixing:
rms(total) = 0.12127E+00 rms(broyden)= 0.12049E+00
rms(prec ) = 0.13363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.2242 1.4808 0.9996 0.9996 0.6540 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21171.32506619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.49849346
PAW double counting = 17989.45618679 -17844.56769346
entropy T*S EENTRO = 0.02191698
eigenvalues EBANDS = -2205.01785465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74351575 eV
energy without entropy = -372.76543274 energy(sigma->0) = -372.75082141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2509570E-01 (-0.1525788E-01)
number of electron 183.9999961 magnetization
augmentation part 6.0049341 magnetization
Broyden mixing:
rms(total) = 0.45279E-01 rms(broyden)= 0.45136E-01
rms(prec ) = 0.59989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.3867 2.3867 1.0512 1.0512 0.7014 0.7014 0.6778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21183.98297855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.69530666
PAW double counting = 17944.64987571 -17799.71733158
entropy T*S EENTRO = 0.01549290
eigenvalues EBANDS = -2192.56928650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.71842005 eV
energy without entropy = -372.73391295 energy(sigma->0) = -372.72358435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2005215E-01 (-0.2349803E-02)
number of electron 183.9999961 magnetization
augmentation part 6.0082269 magnetization
Broyden mixing:
rms(total) = 0.25471E-01 rms(broyden)= 0.25447E-01
rms(prec ) = 0.37405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.5883 2.5883 1.0512 1.0512 0.9443 0.6448 0.6448 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21206.20956979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.01764498
PAW double counting = 17880.73725543 -17735.74707129
entropy T*S EENTRO = 0.01601552
eigenvalues EBANDS = -2170.70314406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.69836790 eV
energy without entropy = -372.71438342 energy(sigma->0) = -372.70370641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4071684E-03 (-0.1051704E-02)
number of electron 183.9999961 magnetization
augmentation part 6.0059010 magnetization
Broyden mixing:
rms(total) = 0.17317E-01 rms(broyden)= 0.17303E-01
rms(prec ) = 0.26589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.6864 2.6864 1.1745 1.1745 0.9360 0.9360 0.6575 0.6575 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21218.18150693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.18345549
PAW double counting = 17864.44376259 -17719.43956084
entropy T*S EENTRO = 0.01724024
eigenvalues EBANDS = -2158.91185259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.69796073 eV
energy without entropy = -372.71520097 energy(sigma->0) = -372.70370748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9259787E-02 (-0.7048713E-03)
number of electron 183.9999961 magnetization
augmentation part 6.0021574 magnetization
Broyden mixing:
rms(total) = 0.13562E-01 rms(broyden)= 0.13521E-01
rms(prec ) = 0.19629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
3.3435 2.6028 1.8443 1.0210 1.0210 1.0383 1.0383 0.6737 0.6737 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21229.44650626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.29025005
PAW double counting = 17851.63486269 -17706.62022848
entropy T*S EENTRO = 0.01863803
eigenvalues EBANDS = -2147.77473785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.70722052 eV
energy without entropy = -372.72585854 energy(sigma->0) = -372.71343319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1247917E-01 (-0.4445219E-03)
number of electron 183.9999961 magnetization
augmentation part 6.0016358 magnetization
Broyden mixing:
rms(total) = 0.72446E-02 rms(broyden)= 0.72418E-02
rms(prec ) = 0.10688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
4.7291 2.5415 2.3952 0.9965 0.9965 1.0661 1.0220 1.0220 0.6671 0.6671
0.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21241.63906899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.39132897
PAW double counting = 17840.72518509 -17695.70211830
entropy T*S EENTRO = 0.01829667
eigenvalues EBANDS = -2135.70382444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.71969968 eV
energy without entropy = -372.73799636 energy(sigma->0) = -372.72579857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8091988E-02 (-0.3167726E-03)
number of electron 183.9999961 magnetization
augmentation part 6.0016556 magnetization
Broyden mixing:
rms(total) = 0.47346E-02 rms(broyden)= 0.47278E-02
rms(prec ) = 0.63606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
5.2688 2.6823 2.4023 1.1199 1.1199 1.1386 0.9565 0.9565 0.6684 0.6684
0.9437 0.7867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21248.98871661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44186616
PAW double counting = 17838.70627319 -17693.67967827
entropy T*S EENTRO = 0.01813390
eigenvalues EBANDS = -2128.41617136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.72779167 eV
energy without entropy = -372.74592557 energy(sigma->0) = -372.73383631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8060361E-02 (-0.9477326E-04)
number of electron 183.9999961 magnetization
augmentation part 6.0027017 magnetization
Broyden mixing:
rms(total) = 0.43665E-02 rms(broyden)= 0.43606E-02
rms(prec ) = 0.52508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
5.7104 2.7378 2.5653 1.5225 1.3187 0.9874 0.9874 1.0478 1.0478 0.6684
0.6684 0.8483 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21251.26163207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43743927
PAW double counting = 17841.48074648 -17696.45247743
entropy T*S EENTRO = 0.01802972
eigenvalues EBANDS = -2126.14845931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.73585203 eV
energy without entropy = -372.75388175 energy(sigma->0) = -372.74186194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5835328E-02 (-0.3399859E-04)
number of electron 183.9999961 magnetization
augmentation part 6.0026477 magnetization
Broyden mixing:
rms(total) = 0.33363E-02 rms(broyden)= 0.33356E-02
rms(prec ) = 0.39326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
6.9192 3.0004 2.2723 2.0176 1.2053 1.2053 1.0133 1.0133 0.6689 0.6689
0.7735 0.8722 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21252.56623857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43675465
PAW double counting = 17847.56341014 -17702.53507428
entropy T*S EENTRO = 0.01805105
eigenvalues EBANDS = -2124.84909167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74168736 eV
energy without entropy = -372.75973841 energy(sigma->0) = -372.74770438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3120708E-02 (-0.1198737E-04)
number of electron 183.9999961 magnetization
augmentation part 6.0024932 magnetization
Broyden mixing:
rms(total) = 0.23153E-02 rms(broyden)= 0.23149E-02
rms(prec ) = 0.27463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
7.0678 3.3707 2.2896 2.2896 0.9873 0.9873 1.1672 1.1672 0.6685 0.6685
1.1514 1.0280 1.0280 0.7569 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.24554962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43060611
PAW double counting = 17847.35965786 -17702.32998816
entropy T*S EENTRO = 0.01809177
eigenvalues EBANDS = -2124.16812734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74480807 eV
energy without entropy = -372.76289984 energy(sigma->0) = -372.75083866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2937874E-02 (-0.2309318E-04)
number of electron 183.9999961 magnetization
augmentation part 6.0019455 magnetization
Broyden mixing:
rms(total) = 0.10956E-02 rms(broyden)= 0.10866E-02
rms(prec ) = 0.13891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
7.5736 3.8246 2.3947 2.3947 1.2730 1.2730 1.3372 1.0058 1.0058 1.1086
0.9954 0.9954 0.6685 0.6685 0.7606 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.56336772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42760501
PAW double counting = 17850.35837068 -17705.32911111
entropy T*S EENTRO = 0.01827038
eigenvalues EBANDS = -2123.85001450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74774594 eV
energy without entropy = -372.76601632 energy(sigma->0) = -372.75383607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1504244E-02 (-0.7105931E-05)
number of electron 183.9999961 magnetization
augmentation part 6.0018382 magnetization
Broyden mixing:
rms(total) = 0.11512E-02 rms(broyden)= 0.11501E-02
rms(prec ) = 0.13131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
7.7028 4.3132 2.5687 2.5687 1.5449 1.5449 0.9944 0.9944 1.0726 1.0726
0.6687 0.6687 1.0199 1.0199 0.7615 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.76112674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42508071
PAW double counting = 17850.47257741 -17705.44350661
entropy T*S EENTRO = 0.01829556
eigenvalues EBANDS = -2123.65107182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74925019 eV
energy without entropy = -372.76754574 energy(sigma->0) = -372.75534871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7486719E-03 (-0.3036846E-05)
number of electron 183.9999961 magnetization
augmentation part 6.0019053 magnetization
Broyden mixing:
rms(total) = 0.65575E-03 rms(broyden)= 0.65546E-03
rms(prec ) = 0.76199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
7.9712 4.9897 2.6161 2.6161 1.8558 1.2418 1.2418 1.2611 1.2611 0.9975
0.9975 1.0101 1.0101 0.6686 0.6686 0.7599 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.80170231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42330435
PAW double counting = 17849.37183946 -17704.34267362
entropy T*S EENTRO = 0.01823863
eigenvalues EBANDS = -2123.60950668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74999886 eV
energy without entropy = -372.76823749 energy(sigma->0) = -372.75607840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3621395E-03 (-0.1955910E-05)
number of electron 183.9999961 magnetization
augmentation part 6.0019800 magnetization
Broyden mixing:
rms(total) = 0.34990E-03 rms(broyden)= 0.34740E-03
rms(prec ) = 0.41406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
8.2813 5.2326 2.7313 2.7313 2.0581 1.5252 1.5252 1.0516 1.0516 1.0328
1.0328 0.6686 0.6686 0.9856 0.9856 1.0713 1.0713 0.7614 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.83809936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42250373
PAW double counting = 17849.01321937 -17703.98408797
entropy T*S EENTRO = 0.01817436
eigenvalues EBANDS = -2123.57257245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75036100 eV
energy without entropy = -372.76853536 energy(sigma->0) = -372.75641912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1773061E-03 (-0.8063315E-06)
number of electron 183.9999961 magnetization
augmentation part 6.0019558 magnetization
Broyden mixing:
rms(total) = 0.32240E-03 rms(broyden)= 0.32206E-03
rms(prec ) = 0.36187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
8.4776 5.5591 2.9542 2.5741 2.1827 1.4568 1.4568 1.1744 1.1744 0.9919
0.9919 1.1594 1.1594 0.6686 0.6686 0.9860 0.9860 0.7597 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.86754581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42235049
PAW double counting = 17848.75467802 -17703.72558404
entropy T*S EENTRO = 0.01821223
eigenvalues EBANDS = -2123.54315051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75053830 eV
energy without entropy = -372.76875053 energy(sigma->0) = -372.75660905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5353761E-04 (-0.3659291E-06)
number of electron 183.9999961 magnetization
augmentation part 6.0020004 magnetization
Broyden mixing:
rms(total) = 0.22042E-03 rms(broyden)= 0.21977E-03
rms(prec ) = 0.25028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8528
8.4465 5.7909 3.0572 2.5514 2.2815 1.4221 1.4221 1.2131 1.2131 1.3147
1.3147 1.0159 1.0159 1.0123 1.0123 0.6686 0.6686 0.9932 0.7596 0.8680
0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.88325890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42245693
PAW double counting = 17848.70456768 -17703.67550169
entropy T*S EENTRO = 0.01818868
eigenvalues EBANDS = -2123.52754586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75059184 eV
energy without entropy = -372.76878053 energy(sigma->0) = -372.75665474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5408314E-04 (-0.2571354E-06)
number of electron 183.9999961 magnetization
augmentation part 6.0019846 magnetization
Broyden mixing:
rms(total) = 0.14079E-03 rms(broyden)= 0.14070E-03
rms(prec ) = 0.16139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8866
8.5817 6.2491 3.6299 2.6135 2.3700 1.2672 1.2672 1.6004 1.4462 1.2171
1.2171 1.3143 1.0070 1.0070 0.6686 0.6686 0.9958 0.9958 0.7595 0.8864
0.8864 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.89496521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42265234
PAW double counting = 17848.68382884 -17703.65476449
entropy T*S EENTRO = 0.01819513
eigenvalues EBANDS = -2123.51609385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75064592 eV
energy without entropy = -372.76884105 energy(sigma->0) = -372.75671097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3561103E-04 (-0.1616127E-06)
number of electron 183.9999961 magnetization
augmentation part 6.0019685 magnetization
Broyden mixing:
rms(total) = 0.10560E-03 rms(broyden)= 0.10539E-03
rms(prec ) = 0.11780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
8.6426 6.4937 3.8873 2.5646 2.5646 2.0711 1.3260 1.3260 1.2529 1.2529
1.0135 1.0135 1.1709 1.1709 0.6686 0.6686 1.0636 1.0636 0.7595 0.8976
0.8976 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.90426503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42266339
PAW double counting = 17848.66073094 -17703.63163569
entropy T*S EENTRO = 0.01820206
eigenvalues EBANDS = -2123.50687852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75068154 eV
energy without entropy = -372.76888359 energy(sigma->0) = -372.75674889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1438343E-04 (-0.7389206E-07)
number of electron 183.9999961 magnetization
augmentation part 6.0019669 magnetization
Broyden mixing:
rms(total) = 0.51827E-04 rms(broyden)= 0.51775E-04
rms(prec ) = 0.61470E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
8.7427 6.7226 4.3323 2.6108 2.6108 2.2186 1.3032 1.3032 1.5174 1.5174
1.0184 1.0184 1.0870 1.0870 0.6686 0.6686 1.1114 1.1114 0.9770 0.9770
0.7597 0.8720 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.90999277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42267597
PAW double counting = 17848.73095023 -17703.70184089
entropy T*S EENTRO = 0.01819661
eigenvalues EBANDS = -2123.50118638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75069592 eV
energy without entropy = -372.76889253 energy(sigma->0) = -372.75676146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1012965E-04 (-0.4374952E-07)
number of electron 183.9999961 magnetization
augmentation part 6.0019734 magnetization
Broyden mixing:
rms(total) = 0.28501E-04 rms(broyden)= 0.28402E-04
rms(prec ) = 0.34973E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9198
8.7872 7.0191 4.5814 2.8248 2.4864 2.1971 1.2950 1.2950 1.4303 1.4303
1.3023 1.3023 1.1505 1.1505 1.0167 1.0167 0.6686 0.6686 1.0025 1.0025
0.7595 0.9245 0.9245 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.91371286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42266298
PAW double counting = 17848.72570398 -17703.69658255
entropy T*S EENTRO = 0.01819238
eigenvalues EBANDS = -2123.49747130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75070605 eV
energy without entropy = -372.76889843 energy(sigma->0) = -372.75677018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4487632E-05 (-0.1922303E-07)
number of electron 183.9999961 magnetization
augmentation part 6.0019734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14900.94879572
-Hartree energ DENC = -21253.91463256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42266538
PAW double counting = 17848.73730872 -17703.70818826
entropy T*S EENTRO = 0.01819183
eigenvalues EBANDS = -2123.49655697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75071054 eV
energy without entropy = -372.76890237 energy(sigma->0) = -372.75677448
--------------------------------------------------------------------------------------------------------
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 -57.6685 2 -57.7736 3 -58.0861 4 -57.9059 5 -57.8098
6 -57.5638 7 -93.5528 8 -93.5588 9 -94.1258 10 -93.3633
11 -92.8394 12 -93.4953 13 -93.5541 14 -93.4766 15 -93.1687
16 -92.9899 17 -79.9618 18 -80.6356 19 -80.6202 20 -80.2796
21 -79.2947 22 -79.7890 23 -79.8181 24 -79.9456 25 -72.2162
26 -72.4342 27 -71.4590 28 -72.2677 29 -72.4935 30 -72.4507
31 -41.9498 32 -41.8123 33 -43.9089 34 -41.4556 35 -41.3830
36 -41.5371 37 -41.9508 38 -41.9423 39 -41.8880 40 -45.0263
41 -44.8438 42 -42.4161 43 -39.7271 44 -40.2050 45 -38.5790
46 -40.2598 47 -40.2925 48 -43.0477 49 -43.1275 50 -42.3732
51 -41.4638 52 -41.8541 53 -41.8610 54 -45.1201 55 -40.7603
56 -41.0839 57 -40.4996 58 -41.0956 59 -41.1149 60 -41.0013
61 -44.3438 62 -44.5811 63 -40.6657 64 -40.2025 65 -40.0418
66 -40.1985 67 -39.6142 68 -40.0714 69 -42.7316 70 -43.0483
71 -43.0200 72 -43.0800
E-fermi : -3.8647 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2048 2.00000
2 -25.0840 2.00000
3 -24.5935 2.00000
4 -24.5266 2.00000
5 -24.2613 2.00000
6 -24.0835 2.00000
7 -23.9676 2.00000
8 -23.6491 2.00000
9 -20.6479 2.00000
10 -20.5707 2.00000
11 -20.3907 2.00000
12 -19.7627 2.00000
13 -19.6638 2.00000
14 -18.4123 2.00000
15 -17.4782 2.00000
16 -16.9912 2.00000
17 -16.9315 2.00000
18 -16.5412 2.00000
19 -16.2208 2.00000
20 -15.8267 2.00000
21 -13.8829 2.00000
22 -13.6181 2.00000
23 -13.5269 2.00000
24 -13.2206 2.00000
25 -13.0932 2.00000
26 -12.8985 2.00000
27 -12.7877 2.00000
28 -12.5132 2.00000
29 -12.3937 2.00000
30 -12.0382 2.00000
31 -11.7896 2.00000
32 -11.6360 2.00000
33 -11.4432 2.00000
34 -11.3438 2.00000
35 -11.3205 2.00000
36 -11.1202 2.00000
37 -10.7025 2.00000
38 -10.4789 2.00000
39 -10.2754 2.00000
40 -10.1219 2.00000
41 -10.1141 2.00000
42 -9.9952 2.00000
43 -9.8180 2.00000
44 -9.7509 2.00000
45 -9.6931 2.00000
46 -9.6470 2.00000
47 -9.6231 2.00000
48 -9.3178 2.00000
49 -9.2706 2.00000
50 -9.1837 2.00000
51 -9.1441 2.00000
52 -9.0056 2.00000
53 -8.9821 2.00000
54 -8.8793 2.00000
55 -8.8207 2.00000
56 -8.8148 2.00000
57 -8.7439 2.00000
58 -8.7192 2.00000
59 -8.6704 2.00000
60 -8.5429 2.00000
61 -8.4613 2.00000
62 -8.2993 2.00000
63 -8.1279 2.00000
64 -8.1078 2.00000
65 -8.0496 2.00000
66 -7.9587 2.00000
67 -7.8704 2.00000
68 -7.8323 2.00000
69 -7.7427 2.00000
70 -7.7273 2.00000
71 -7.6831 2.00000
72 -7.6053 2.00000
73 -7.4212 2.00000
74 -7.3120 2.00000
75 -7.2876 2.00000
76 -7.2375 2.00000
77 -7.0396 2.00000
78 -6.9759 2.00000
79 -6.9400 2.00000
80 -6.7304 2.00000
81 -6.5496 2.00000
82 -6.3603 2.00000
83 -6.2659 2.00000
84 -6.2433 2.00000
85 -6.1544 2.00000
86 -5.9657 2.00000
87 -5.8424 2.00000
88 -5.7170 2.00000
89 -5.6138 2.00000
90 -5.5038 2.00000
91 -5.3314 2.00000
92 -4.0380 2.01021
93 -3.4384 -0.01021
94 -0.8724 -0.00000
95 -0.7466 -0.00000
96 -0.4885 -0.00000
97 -0.4247 -0.00000
98 -0.3069 -0.00000
99 -0.1587 -0.00000
100 -0.1211 -0.00000
101 -0.0072 -0.00000
102 0.0733 -0.00000
103 0.1228 -0.00000
104 0.1880 -0.00000
105 0.2208 -0.00000
106 0.3103 -0.00000
107 0.3228 -0.00000
108 0.3404 -0.00000
109 0.3629 -0.00000
110 0.4020 -0.00000
111 0.4462 -0.00000
112 0.5028 -0.00000
113 0.5564 -0.00000
114 0.6018 -0.00000
115 0.6484 -0.00000
116 0.6530 -0.00000
117 0.6750 -0.00000
118 0.7358 -0.00000
119 0.7560 -0.00000
120 0.7942 -0.00000
121 0.8029 -0.00000
122 0.8257 -0.00000
123 0.8476 -0.00000
124 0.8893 -0.00000
125 0.9304 -0.00000
126 0.9579 -0.00000
127 1.0063 -0.00000
128 1.0217 -0.00000
129 1.0705 -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
10.187 13.547 0.001 0.003 0.000 -0.003 -0.010 -0.000
13.547 18.013 0.001 0.004 0.000 -0.003 -0.013 -0.000
0.001 0.001 -4.319 0.002 -0.003 8.451 -0.003 0.006
0.003 0.004 0.002 -4.318 0.000 -0.003 8.448 -0.001
0.000 0.000 -0.003 0.000 -4.313 0.006 -0.001 8.439
-0.003 -0.003 8.451 -0.003 0.006 -18.668 0.006 -0.011
-0.010 -0.013 -0.003 8.448 -0.001 0.006 -18.663 0.002
-0.000 -0.000 0.006 -0.001 8.439 -0.011 0.002 -18.645
total augmentation occupancy for first ion, spin component: 1
7.507 -3.219 0.083 0.166 0.009 0.012 0.027 0.003
-3.219 1.408 -0.057 -0.137 -0.010 -0.006 -0.015 -0.002
0.083 -0.057 1.597 -0.010 -0.002 0.139 -0.005 0.007
0.166 -0.137 -0.010 1.615 0.038 -0.005 0.136 0.003
0.009 -0.010 -0.002 0.038 1.656 0.007 0.003 0.129
0.012 -0.006 0.139 -0.005 0.007 0.012 -0.001 0.001
0.027 -0.015 -0.005 0.136 0.003 -0.001 0.012 0.000
0.003 -0.002 0.007 0.003 0.129 0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4171.11114 4427.79821 6302.02708 437.72704 -647.82016 1163.76254
Hartree 6172.43020 6625.31922 8456.16706 413.78081 -518.21998 1080.30193
E(xc) -719.57822 -719.74863 -719.22594 0.03422 -0.36748 -0.02133
Local -12330.69338-13056.48557-16708.63212 -846.46575 1134.60629 -2234.93249
n-local -56.99383 -58.45765 -61.00832 -0.58421 -1.93642 4.27088
augment 10.39321 10.65686 8.59551 -0.32048 2.04707 -0.74125
Kinetic 2731.21102 2732.82760 2689.36897 -6.23124 30.08832 -17.13407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3571138 -25.3272119 -19.9450243 -2.0595978 -1.6023587 -4.4937984
in kB -1.6657506 -4.5087427 -3.5506073 -0.3666490 -0.2852514 -0.7999847
external PRESSURE = -3.2417002 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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-.192E+02 -.812E+02 0.960E+02 0.201E+02 0.875E+02 -.102E+03 -.761E+00 -.593E+01 0.604E+01 0.155E-05 -.257E-04 -.428E-05
-.365E+02 -.735E+02 -.872E+02 0.370E+02 0.782E+02 0.954E+02 -.461E+00 -.427E+01 -.755E+01 -.438E-05 -.265E-04 0.136E-04
-.413E+02 0.131E+02 0.553E+02 0.420E+02 -.133E+02 -.597E+02 -.418E+00 0.168E+00 0.342E+01 0.120E-04 0.120E-05 0.744E-06
-.704E+02 0.326E+02 -.174E+02 0.735E+02 -.341E+02 0.195E+02 -.249E+01 0.106E+01 -.196E+01 0.427E-05 -.122E-05 -.106E-04
0.332E+02 0.451E+02 0.632E+00 -.355E+02 -.462E+02 0.352E+00 0.253E+01 0.145E+01 -.875E+00 0.110E-05 0.150E-05 0.214E-05
0.449E+01 -.412E+00 0.526E+02 -.519E+01 0.266E+01 -.557E+02 0.648E+00 -.184E+01 0.271E+01 0.109E-04 0.556E-06 0.121E-04
0.306E+02 -.543E+01 -.299E+02 -.324E+02 0.700E+01 0.301E+02 0.206E+01 -.194E+01 -.647E+00 0.104E-04 -.470E-05 -.181E-04
0.164E+02 0.580E+02 -.234E+02 -.175E+02 -.608E+02 0.236E+02 0.125E+01 0.280E+01 -.350E+00 0.996E-05 -.112E-05 -.219E-04
-.223E+02 -.490E+02 -.579E+02 0.227E+02 0.530E+02 0.592E+02 -.545E+00 -.581E+01 -.171E+01 0.112E-04 -.133E-04 -.202E-04
-.786E+02 0.529E+02 -.481E+02 0.837E+02 -.562E+02 0.497E+02 -.569E+01 0.339E+01 -.192E+01 0.623E-05 0.401E-06 -.218E-04
-.696E+02 0.117E+02 0.651E+02 0.743E+02 -.103E+02 -.695E+02 -.497E+01 -.147E+01 0.468E+01 0.702E-05 0.208E-04 0.647E-05
-.345E+02 0.845E+02 -.296E+02 0.362E+02 -.898E+02 0.335E+02 -.188E+01 0.554E+01 -.399E+01 -.319E-05 0.231E-04 0.627E-05
-----------------------------------------------------------------------------------------------
0.174E+02 -.602E+02 -.166E+02 -.497E-13 -.711E-13 0.220E-12 -.174E+02 0.602E+02 0.166E+02 0.177E-04 -.471E-03 -.205E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77905 10.49472 5.20345 0.501646 -0.222252 0.085932
8.42269 7.87308 4.50553 0.064072 0.106109 0.051469
4.51849 9.05980 3.73289 0.083055 0.036411 0.107407
19.86907 12.95788 6.98086 -1.697208 1.035420 -0.021379
17.42889 11.53859 8.20321 -1.777434 1.165595 0.976254
17.55739 15.47974 6.94077 -0.107078 0.053679 0.331914
8.38317 9.75171 4.58706 -1.246390 -0.638906 -0.030258
5.43349 10.66653 4.00178 -0.545033 0.267684 -0.114779
10.87363 10.58339 5.66453 3.328440 1.915270 2.965153
13.22395 9.35223 4.97624 -1.179033 -0.871747 -3.379170
11.50121 8.23862 7.57821 0.390765 1.175057 -0.251896
18.51292 11.57679 6.65360 -1.610649 2.496017 -0.934910
19.19291 14.62225 6.27621 -0.928365 1.042018 -0.768943
18.83325 8.40566 6.17171 -0.091106 2.136937 1.517278
16.72417 6.50924 5.15196 0.483246 -0.450174 0.746067
16.65545 7.34710 8.11049 -0.694756 0.550719 -0.159000
8.81586 10.33048 3.10132 0.141424 0.036665 0.238812
9.32193 10.31539 5.84421 -1.089576 -0.236187 -0.652771
6.18934 11.22469 2.61271 0.183972 -0.213142 0.277476
4.36499 11.87608 4.44172 0.380732 -0.024306 -0.356518
17.39232 11.93116 5.24612 -0.684053 -4.624697 7.610598
19.02192 10.09849 6.63776 0.678901 -4.281797 -1.407528
18.85370 14.42243 4.63049 0.440140 -0.694441 0.705305
20.35341 15.84800 6.37478 -0.148982 -0.896175 -0.621655
11.72092 9.11378 6.07641 1.724488 1.197254 -1.779356
10.78346 9.10492 8.84731 -1.052237 1.099303 0.908925
12.86357 10.98018 3.90671 0.211571 -5.347824 1.543433
17.36955 7.55979 6.51609 -0.794271 -0.838454 -0.853828
17.73972 7.68169 9.36487 1.374268 1.701233 1.487317
17.74863 5.21325 4.55966 0.085383 0.461681 0.095115
6.50979 9.91472 6.09900 -0.187672 0.007772 0.008691
7.12088 11.48071 5.55751 -0.185078 0.094716 -0.003650
8.09851 10.81833 2.63943 0.042465 0.044118 0.076920
8.26671 7.41309 5.49753 0.006042 0.056262 -0.135350
9.38409 7.50049 4.10672 -0.128219 0.099312 0.064794
7.62469 7.52140 3.82387 0.134202 0.049112 0.117553
3.72798 9.18676 2.98964 -0.221639 -0.067015 -0.177355
4.05808 8.72556 4.67646 -0.034395 -0.012508 -0.026240
5.18695 8.25504 3.39253 0.006462 0.033715 -0.025252
5.63036 11.65218 1.95677 -0.221967 0.213124 -0.324036
3.54122 11.58649 4.84033 -0.482836 -0.077515 0.208772
11.12703 11.02348 4.16901 1.465193 3.081123 -1.109332
11.25953 11.78313 6.62148 -0.251498 -0.998647 -0.822525
14.45653 9.25156 5.78878 0.167360 0.170073 0.233597
13.33527 7.92063 3.75747 -0.269180 2.017189 1.914227
10.60946 7.21140 7.24717 -1.178470 -1.509621 -0.322211
12.74290 7.74876 8.13181 0.871201 -0.264373 0.043634
9.83428 9.48688 8.79389 -0.029835 -0.461987 -0.355579
11.22017 9.72262 9.52729 0.687704 -0.245478 -0.114906
13.42698 11.52457 4.55050 0.226587 1.330626 1.034155
11.22459 12.23706 4.37419 -2.326412 -1.827062 0.086140
19.62780 13.06313 8.04515 -0.344719 0.109516 0.496812
20.95592 13.10409 7.08827 0.142231 -0.814197 -1.047871
17.70996 12.43119 4.60241 2.722360 4.159548 -5.061896
17.71898 12.29438 9.08257 -0.973730 -0.898158 -2.008279
17.51316 10.55932 8.79022 -0.350477 0.837164 -1.175990
16.29989 11.70557 7.72210 2.451784 -0.360082 1.818170
17.46322 16.50467 6.50290 0.466713 -0.425584 -0.030860
17.53037 15.65918 8.03689 0.194192 -0.173366 -0.146326
16.56280 15.03472 6.70810 0.618131 -0.356243 -0.050422
18.94704 15.11391 3.96682 0.108712 0.346822 0.094827
20.38406 16.30045 7.21647 0.064046 0.437795 0.637454
19.00979 8.31272 4.75106 0.259942 -0.054552 -1.033508
19.92053 7.91070 6.99463 0.591807 -0.487337 0.162224
15.47785 5.81467 5.63920 0.274728 0.319316 0.108026
16.46805 7.32707 3.97339 -0.046628 0.402004 -0.347704
15.56769 8.37352 8.41851 0.270831 -0.373807 -0.384038
16.07922 5.97336 8.24669 0.158788 0.024924 -0.155572
17.84306 8.70681 9.65323 -0.224347 -1.836191 -0.423886
18.59532 7.17563 9.63803 -0.540540 0.155689 -0.318846
18.49070 5.43499 3.88593 -0.249085 -0.058745 0.234207
18.02990 4.42346 5.14449 -0.110687 0.175601 -0.055032
-----------------------------------------------------------------------------------
total drift: -0.008804 0.000541 0.015648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -372.7507105366 eV
energy without entropy= -372.7689023707 energy(sigma->0) = -372.75677448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.516 0.014 2.204
2 0.670 1.495 0.017 2.181
3 0.672 1.509 0.017 2.199
4 0.669 1.446 0.014 2.129
5 0.661 1.396 0.013 2.069
6 0.668 1.459 0.017 2.144
7 0.674 0.965 0.328 1.966
8 0.675 0.975 0.325 1.975
9 0.665 0.934 0.309 1.908
10 0.680 0.813 0.142 1.634
11 0.689 1.028 0.258 1.975
12 0.662 0.907 0.311 1.881
13 0.665 0.893 0.279 1.837
14 0.680 0.947 0.242 1.869
15 0.679 0.949 0.207 1.836
16 0.679 0.980 0.243 1.902
17 1.243 2.949 0.010 4.202
18 1.256 2.963 0.008 4.227
19 1.241 2.957 0.010 4.209
20 1.246 2.946 0.011 4.203
21 1.249 2.948 0.012 4.209
22 1.240 2.965 0.005 4.210
23 1.237 2.954 0.009 4.200
24 1.247 2.940 0.011 4.198
25 0.983 2.140 0.006 3.130
26 0.965 2.242 0.014 3.221
27 1.053 1.941 0.012 3.006
28 0.975 2.167 0.006 3.148
29 0.961 2.218 0.012 3.191
30 0.964 2.213 0.014 3.191
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.146 0.006 0.000 0.152
34 0.161 0.002 0.000 0.163
35 0.159 0.002 0.000 0.161
36 0.160 0.002 0.000 0.163
37 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.157 0.006 0.000 0.163
41 0.158 0.006 0.000 0.165
42 0.121 0.001 0.000 0.123
43 0.142 0.001 0.000 0.142
44 0.150 0.001 0.000 0.151
45 0.121 0.000 0.000 0.121
46 0.164 0.001 0.000 0.165
47 0.156 0.001 0.000 0.157
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.165 0.004 0.000 0.169
51 0.105 0.000 0.000 0.106
52 0.162 0.002 0.000 0.165
53 0.156 0.002 0.000 0.159
54 0.189 0.010 0.001 0.199
55 0.146 0.001 0.000 0.147
56 0.154 0.002 0.000 0.156
57 0.137 0.001 0.000 0.139
58 0.158 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.155 0.006 0.000 0.162
62 0.160 0.006 0.000 0.166
63 0.158 0.001 0.000 0.159
64 0.157 0.001 0.000 0.158
65 0.149 0.001 0.000 0.149
66 0.154 0.001 0.000 0.155
67 0.148 0.001 0.000 0.149
68 0.151 0.001 0.000 0.151
69 0.148 0.003 0.000 0.152
70 0.157 0.004 0.000 0.161
71 0.159 0.004 0.000 0.163
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.09 54.87 2.88 90.84
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 681.308
User time (sec): 610.995
System time (sec): 70.312
Elapsed time (sec): 681.490
Maximum memory used (kb): 1291268.
Average memory used (kb): N/A
Minor page faults: 369501
Major page faults: 0
Voluntary context switches: 12065