iterations/neb0_image07_iter35_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 05:27:43
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.273 0.395 0.288- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.644 0.477- 53 1.09 52 1.12 12 1.77 13 1.86
5 0.567 0.589 0.525- 55 1.12 57 1.24 12 1.85
6 0.589 0.777 0.476- 60 1.10 59 1.10 58 1.11 13 1.89
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.175 0.534 0.255- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.365 0.538 0.369- 42 1.47 43 1.50 18 1.65 25 1.75
10 0.444 0.466 0.344- 45 1.48 44 1.61 25 1.74 27 2.05
11 0.380 0.419 0.497- 46 1.50 47 1.50 26 1.73 25 1.74
12 0.612 0.581 0.442- 22 1.65 21 1.73 4 1.77 5 1.85
13 0.638 0.729 0.430- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.631 0.422 0.427- 64 1.48 63 1.51 22 1.63 28 1.75
15 0.565 0.322 0.355- 65 1.49 66 1.49 28 1.72 30 1.74
16 0.560 0.368 0.552- 67 1.50 68 1.51 29 1.68 28 1.80
17 0.287 0.519 0.195- 33 0.98 7 1.65
18 0.313 0.512 0.366- 9 1.65 7 1.65
19 0.199 0.562 0.162- 40 0.98 8 1.67
20 0.139 0.594 0.284- 41 0.97 8 1.66
21 0.591 0.588 0.335- 54 1.00 12 1.73
22 0.625 0.501 0.453- 14 1.63 12 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.685 0.772 0.445- 62 0.96 13 1.66
25 0.396 0.470 0.409- 10 1.74 11 1.74 9 1.75
26 0.351 0.458 0.583- 48 1.01 49 1.02 11 1.73
27 0.437 0.565 0.309- 51 1.11 10 2.05
28 0.584 0.371 0.442- 15 1.72 14 1.75 16 1.80
29 0.596 0.387 0.634- 69 1.02 70 1.02 16 1.68
30 0.599 0.258 0.315- 72 1.01 71 1.01 15 1.74
31 0.210 0.497 0.394- 1 1.10
32 0.230 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.372 0.353- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.247 0.379 0.243- 2 1.10
37 0.117 0.461 0.187- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.165 0.414 0.214- 3 1.10
40 0.180 0.584 0.118- 19 0.98
41 0.111 0.582 0.309- 20 0.97
42 0.381 0.557 0.280- 9 1.47
43 0.366 0.596 0.432- 9 1.50
44 0.480 0.436 0.412- 10 1.61
45 0.453 0.435 0.256- 10 1.48
46 0.348 0.369 0.457- 11 1.50
47 0.421 0.386 0.533- 11 1.50
48 0.320 0.475 0.570- 26 1.01
49 0.367 0.489 0.625- 26 1.02
50 0.486 0.560 0.317-
51 0.426 0.586 0.373- 27 1.11
52 0.638 0.642 0.547- 4 1.12
53 0.685 0.629 0.467- 4 1.09
54 0.606 0.624 0.300- 21 1.00
55 0.563 0.589 0.599- 5 1.12
56 0.568 0.526 0.501-
57 0.538 0.621 0.485- 5 1.24
58 0.588 0.827 0.447- 6 1.11
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.282- 23 0.97
62 0.685 0.805 0.492- 24 0.96
63 0.641 0.418 0.328- 14 1.51
64 0.670 0.403 0.481- 14 1.48
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.562- 16 1.50
68 0.543 0.298 0.562- 16 1.51
69 0.601 0.435 0.652- 29 1.02
70 0.623 0.358 0.651- 29 1.02
71 0.624 0.270 0.272- 30 1.01
72 0.609 0.221 0.356- 30 1.01
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)
0.221076930 0.526100480 0.335500670
0.273337580 0.395431110 0.287934910
0.143198450 0.454693290 0.237312450
0.650136090 0.643952380 0.476576760
0.567078890 0.589280600 0.524547500
0.589252100 0.776746920 0.476484000
0.274544770 0.488732530 0.293768470
0.174572840 0.534482340 0.254836120
0.365257170 0.538361670 0.368585980
0.443510830 0.465908790 0.343754910
0.379528490 0.418982720 0.496867390
0.612435510 0.581333980 0.442046000
0.638426260 0.728682890 0.430396740
0.630764830 0.422492940 0.426531960
0.565256340 0.322048640 0.355351100
0.560304410 0.367778930 0.551866010
0.287254220 0.519231490 0.194582580
0.313299070 0.511781220 0.365520190
0.198987780 0.561776140 0.161534630
0.139145070 0.594375250 0.283884460
0.591190760 0.587918400 0.334975800
0.624590850 0.501323250 0.452622760
0.632420630 0.715961630 0.320500640
0.684956960 0.772488820 0.445096820
0.395745090 0.470332050 0.409091800
0.350982290 0.457818710 0.582613840
0.437182850 0.564719980 0.308650300
0.584366730 0.370934360 0.441859930
0.596126520 0.386507140 0.634137850
0.599174350 0.258076100 0.315039360
0.209778540 0.497329430 0.394020030
0.229654140 0.576694040 0.359513110
0.262433690 0.542027690 0.164552090
0.268045750 0.371865580 0.353241960
0.304996510 0.376042350 0.261300070
0.246569720 0.378663310 0.243018270
0.116658690 0.461099280 0.187282360
0.127540790 0.437376800 0.299726620
0.165386610 0.414467430 0.214066600
0.180006260 0.583770660 0.117511660
0.110613240 0.581523100 0.309377250
0.381336880 0.557387340 0.279671690
0.366262050 0.596404380 0.431661600
0.479553930 0.435578120 0.412242750
0.453423540 0.434858070 0.256328710
0.348438190 0.368760640 0.456551620
0.420636820 0.386466490 0.533435520
0.319959480 0.475417150 0.569664640
0.367142180 0.489470660 0.624585090
0.485893800 0.559647700 0.317011260
0.425630950 0.585752260 0.373239840
0.638144380 0.641987470 0.547370610
0.684776510 0.628902900 0.467282430
0.606124330 0.624256140 0.299676340
0.563220910 0.589272300 0.598899740
0.568239940 0.525640460 0.500782110
0.538048390 0.621467430 0.484932350
0.588370080 0.827271150 0.446690000
0.591080710 0.782956130 0.549459060
0.556848590 0.753447980 0.461370640
0.639979790 0.752935130 0.281742480
0.684725240 0.805150250 0.492291000
0.641186970 0.418404910 0.327889640
0.669830020 0.402709090 0.480693260
0.523392220 0.290233210 0.388013700
0.556769460 0.365265880 0.275849470
0.523229360 0.417335630 0.562264150
0.542640370 0.297701530 0.561980830
0.601160310 0.434811020 0.652472990
0.622959980 0.357607270 0.651124620
0.624053940 0.270333910 0.272203130
0.608829920 0.220755930 0.356344820
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)
0.22107693 0.52610048 0.33550067
0.27333758 0.39543111 0.28793491
0.14319845 0.45469329 0.23731245
0.65013609 0.64395238 0.47657676
0.56707889 0.58928060 0.52454750
0.58925210 0.77674692 0.47648400
0.27454477 0.48873253 0.29376847
0.17457284 0.53448234 0.25483612
0.36525717 0.53836167 0.36858598
0.44351083 0.46590879 0.34375491
0.37952849 0.41898272 0.49686739
0.61243551 0.58133398 0.44204600
0.63842626 0.72868289 0.43039674
0.63076483 0.42249294 0.42653196
0.56525634 0.32204864 0.35535110
0.56030441 0.36777893 0.55186601
0.28725422 0.51923149 0.19458258
0.31329907 0.51178122 0.36552019
0.19898778 0.56177614 0.16153463
0.13914507 0.59437525 0.28388446
0.59119076 0.58791840 0.33497580
0.62459085 0.50132325 0.45262276
0.63242063 0.71596163 0.32050064
0.68495696 0.77248882 0.44509682
0.39574509 0.47033205 0.40909180
0.35098229 0.45781871 0.58261384
0.43718285 0.56471998 0.30865030
0.58436673 0.37093436 0.44185993
0.59612652 0.38650714 0.63413785
0.59917435 0.25807610 0.31503936
0.20977854 0.49732943 0.39402003
0.22965414 0.57669404 0.35951311
0.26243369 0.54202769 0.16455209
0.26804575 0.37186558 0.35324196
0.30499651 0.37604235 0.26130007
0.24656972 0.37866331 0.24301827
0.11665869 0.46109928 0.18728236
0.12754079 0.43737680 0.29972662
0.16538661 0.41446743 0.21406660
0.18000626 0.58377066 0.11751166
0.11061324 0.58152310 0.30937725
0.38133688 0.55738734 0.27967169
0.36626205 0.59640438 0.43166160
0.47955393 0.43557812 0.41224275
0.45342354 0.43485807 0.25632871
0.34843819 0.36876064 0.45655162
0.42063682 0.38646649 0.53343552
0.31995948 0.47541715 0.56966464
0.36714218 0.48947066 0.62458509
0.48589380 0.55964770 0.31701126
0.42563095 0.58575226 0.37323984
0.63814438 0.64198747 0.54737061
0.68477651 0.62890290 0.46728243
0.60612433 0.62425614 0.29967634
0.56322091 0.58927230 0.59889974
0.56823994 0.52564046 0.50078211
0.53804839 0.62146743 0.48493235
0.58837008 0.82727115 0.44669000
0.59108071 0.78295613 0.54945906
0.55684859 0.75344798 0.46137064
0.63997979 0.75293513 0.28174248
0.68472524 0.80515025 0.49229100
0.64118697 0.41840491 0.32788964
0.66983002 0.40270909 0.48069326
0.52339222 0.29023321 0.38801370
0.55676946 0.36526588 0.27584947
0.52322936 0.41733563 0.56226415
0.54264037 0.29770153 0.56198083
0.60116031 0.43481102 0.65247299
0.62295998 0.35760727 0.65112462
0.62405394 0.27033391 0.27220313
0.60882992 0.22075593 0.35634482
position of ions in cartesian coordinates (Angst):
6.63230790 10.52200960 5.03251005
8.20012740 7.90862220 4.31902365
4.29595350 9.09386580 3.55968675
19.50408270 12.87904760 7.14865140
17.01236670 11.78561200 7.86821250
17.67756300 15.53493840 7.14726000
8.23634310 9.77465060 4.40652705
5.23718520 10.68964680 3.82254180
10.95771510 10.76723340 5.52878970
13.30532490 9.31817580 5.15632365
11.38585470 8.37965440 7.45301085
18.37306530 11.62667960 6.63069000
19.15278780 14.57365780 6.45595110
18.92294490 8.44985880 6.39797940
16.95769020 6.44097280 5.33026650
16.80913230 7.35557860 8.27799015
8.61762660 10.38462980 2.91873870
9.39897210 10.23562440 5.48280285
5.96963340 11.23552280 2.42301945
4.17435210 11.88750500 4.25826690
17.73572280 11.75836800 5.02463700
18.73772550 10.02646500 6.78934140
18.97261890 14.31923260 4.80750960
20.54870880 15.44977640 6.67645230
11.87235270 9.40664100 6.13637700
10.52946870 9.15637420 8.73920760
13.11548550 11.29439960 4.62975450
17.53100190 7.41868720 6.62789895
17.88379560 7.73014280 9.51206775
17.97523050 5.16152200 4.72559040
6.29335620 9.94658860 5.91030045
6.88962420 11.53388080 5.39269665
7.87301070 10.84055380 2.46828135
8.04137250 7.43731160 5.29862940
9.14989530 7.52084700 3.91950105
7.39709160 7.57326620 3.64527405
3.49976070 9.22198560 2.80923540
3.82622370 8.74753600 4.49589930
4.96159830 8.28934860 3.21099900
5.40018780 11.67541320 1.76267490
3.31839720 11.63046200 4.64065875
11.44010640 11.14774680 4.19507535
10.98786150 11.92808760 6.47492400
14.38661790 8.71156240 6.18364125
13.60270620 8.69716140 3.84493065
10.45314570 7.37521280 6.84827430
12.61910460 7.72932980 8.00153280
9.59878440 9.50834300 8.54496960
11.01426540 9.78941320 9.36877635
14.57681400 11.19295400 4.75516890
12.76892850 11.71504520 5.59859760
19.14433140 12.83974940 8.21055915
20.54329530 12.57805800 7.00923645
18.18372990 12.48512280 4.49514510
16.89662730 11.78544600 8.98349610
17.04719820 10.51280920 7.51173165
16.14145170 12.42934860 7.27398525
17.65110240 16.54542300 6.70035000
17.73242130 15.65912260 8.24188590
16.70545770 15.06895960 6.92055960
19.19939370 15.05870260 4.22613720
20.54175720 16.10300500 7.38436500
19.23560910 8.36809820 4.91834460
20.09490060 8.05418180 7.21039890
15.70176660 5.80466420 5.82020550
16.70308380 7.30531760 4.13774205
15.69688080 8.34671260 8.43396225
16.27921110 5.95403060 8.42971245
18.03480930 8.69622040 9.78709485
18.68879940 7.15214540 9.76686930
18.72161820 5.40667820 4.08304695
18.26489760 4.41511860 5.34517230
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2381
Maximum index for augmentation-charges 1424 (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) : 0.1434807E+04 (-0.4414447E+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 = 14965.16441879
-Hartree energ DENC = -20502.92135493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40232897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01860733
eigenvalues EBANDS = -1096.70661613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1434.80733622 eV
energy without entropy = 1434.78872888 energy(sigma->0) = 1434.80113377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1197254E+04 (-0.1124266E+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 = 14965.16441879
-Hartree energ DENC = -20502.92135493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40232897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02635706
eigenvalues EBANDS = -2293.96857766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.55312441 eV
energy without entropy = 237.52676736 energy(sigma->0) = 237.54433873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5909881E+03 (-0.5864743E+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 = 14965.16441879
-Hartree energ DENC = -20502.92135493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40232897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -2884.94193123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.43498795 eV
energy without entropy = -353.44658621 energy(sigma->0) = -353.43885404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7103271E+02 (-0.7065690E+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 = 14965.16441879
-Hartree energ DENC = -20502.92135493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40232897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2955.97463688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.46769605 eV
energy without entropy = -424.47929186 energy(sigma->0) = -424.47156132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1696961E+01 (-0.1691935E+01)
number of electron 184.0000028 magnetization
augmentation part 8.1374299 magnetization
Broyden mixing:
rms(total) = 0.41974E+01 rms(broyden)= 0.41950E+01
rms(prec ) = 0.43558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -20502.92135493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.40232897
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2957.67159830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.16465747 eV
energy without entropy = -426.17625328 energy(sigma->0) = -426.16852274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4410360E+02 (-0.1458880E+02)
number of electron 184.0000021 magnetization
augmentation part 6.2189025 magnetization
Broyden mixing:
rms(total) = 0.20537E+01 rms(broyden)= 0.20529E+01
rms(prec ) = 0.20909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
1.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -20923.08215002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.97887697
PAW double counting = 10027.30626974 -9881.62854948
entropy T*S EENTRO = 0.03701035
eigenvalues EBANDS = -2513.07864042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06105848 eV
energy without entropy = -382.09806883 energy(sigma->0) = -382.07339526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3272654E+01 (-0.1233033E+01)
number of electron 184.0000020 magnetization
augmentation part 5.9651677 magnetization
Broyden mixing:
rms(total) = 0.10242E+01 rms(broyden)= 0.10239E+01
rms(prec ) = 0.10494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.2754 1.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21054.87179127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.44517585
PAW double counting = 14689.88450074 -14544.78872551
entropy T*S EENTRO = 0.01826413
eigenvalues EBANDS = -2384.88195326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.78840492 eV
energy without entropy = -378.80666905 energy(sigma->0) = -378.79449297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1429019E+01 (-0.1917231E+00)
number of electron 184.0000020 magnetization
augmentation part 6.0451434 magnetization
Broyden mixing:
rms(total) = 0.42723E+00 rms(broyden)= 0.42719E+00
rms(prec ) = 0.44547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.3005 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21129.80247480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.39153458
PAW double counting = 16870.89216342 -16725.98057495
entropy T*S EENTRO = 0.02688521
eigenvalues EBANDS = -2312.29304332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.35938548 eV
energy without entropy = -377.38627069 energy(sigma->0) = -377.36834721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5529183E+00 (-0.6688948E-01)
number of electron 184.0000020 magnetization
augmentation part 6.0231293 magnetization
Broyden mixing:
rms(total) = 0.98717E-01 rms(broyden)= 0.98656E-01
rms(prec ) = 0.11845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.2584 1.0357 1.0357 1.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21213.90012745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.50199115
PAW double counting = 18560.89200026 -18416.23780798
entropy T*S EENTRO = 0.03001710
eigenvalues EBANDS = -2231.49866468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.80646722 eV
energy without entropy = -376.83648431 energy(sigma->0) = -376.81647292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4991249E-01 (-0.2101325E-01)
number of electron 184.0000020 magnetization
augmentation part 6.0057852 magnetization
Broyden mixing:
rms(total) = 0.91943E-01 rms(broyden)= 0.91838E-01
rms(prec ) = 0.10914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.2833 1.2692 0.9664 0.9664 0.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21234.81376425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.96968766
PAW double counting = 18566.41957974 -18421.71576230
entropy T*S EENTRO = 0.02775076
eigenvalues EBANDS = -2211.05017072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75655473 eV
energy without entropy = -376.78430548 energy(sigma->0) = -376.76580498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1750681E-01 (-0.1779948E-01)
number of electron 184.0000020 magnetization
augmentation part 6.0112477 magnetization
Broyden mixing:
rms(total) = 0.57856E-01 rms(broyden)= 0.57755E-01
rms(prec ) = 0.74386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.1588 1.8553 1.0709 1.0709 0.6801 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21242.11713653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.10748612
PAW double counting = 18583.67861697 -18438.95220985
entropy T*S EENTRO = 0.02973841
eigenvalues EBANDS = -2203.89166742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.73904792 eV
energy without entropy = -376.76878632 energy(sigma->0) = -376.74896072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2885733E-01 (-0.1732306E-02)
number of electron 184.0000020 magnetization
augmentation part 6.0097748 magnetization
Broyden mixing:
rms(total) = 0.33768E-01 rms(broyden)= 0.33761E-01
rms(prec ) = 0.49301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
2.5307 2.5307 1.1185 1.1185 1.0123 0.6266 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21260.86403521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.42851893
PAW double counting = 18578.62795683 -18433.84559752
entropy T*S EENTRO = 0.03076959
eigenvalues EBANDS = -2185.49392760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.71019059 eV
energy without entropy = -376.74096018 energy(sigma->0) = -376.72044712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1502397E-01 (-0.2340896E-02)
number of electron 184.0000020 magnetization
augmentation part 6.0053441 magnetization
Broyden mixing:
rms(total) = 0.25332E-01 rms(broyden)= 0.25280E-01
rms(prec ) = 0.35082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.7294 2.5957 1.1956 1.1956 1.0336 1.0336 0.6196 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21285.16492946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.80436951
PAW double counting = 18556.85487398 -18412.02087923
entropy T*S EENTRO = 0.02857250
eigenvalues EBANDS = -2161.60329832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.69516662 eV
energy without entropy = -376.72373913 energy(sigma->0) = -376.70469079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5985313E-02 (-0.1716672E-02)
number of electron 184.0000020 magnetization
augmentation part 6.0061465 magnetization
Broyden mixing:
rms(total) = 0.21399E-01 rms(broyden)= 0.21346E-01
rms(prec ) = 0.27931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
3.3058 2.4999 1.0669 1.0669 1.1460 1.1460 0.9927 0.5948 0.5948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21297.40621213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.93966140
PAW double counting = 18543.30599411 -18398.46345247
entropy T*S EENTRO = 0.03145590
eigenvalues EBANDS = -2149.51472314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.70115194 eV
energy without entropy = -376.73260783 energy(sigma->0) = -376.71163724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5861042E-02 (-0.4558133E-03)
number of electron 184.0000020 magnetization
augmentation part 6.0049982 magnetization
Broyden mixing:
rms(total) = 0.10476E-01 rms(broyden)= 0.10466E-01
rms(prec ) = 0.15506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
3.8578 2.4988 2.0323 1.0557 1.0557 1.0975 1.0975 0.9324 0.6024 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21306.57908655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.01366942
PAW double counting = 18522.93078979 -18378.07372104
entropy T*S EENTRO = 0.03043061
eigenvalues EBANDS = -2140.43521960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.70701298 eV
energy without entropy = -376.73744359 energy(sigma->0) = -376.71715652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1314532E-01 (-0.4115760E-03)
number of electron 184.0000020 magnetization
augmentation part 6.0034529 magnetization
Broyden mixing:
rms(total) = 0.63786E-02 rms(broyden)= 0.63658E-02
rms(prec ) = 0.90651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
5.4061 2.5958 2.3755 0.9893 0.9893 1.0727 1.0727 1.0824 0.9153 0.6035
0.6035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21316.45912573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08123499
PAW double counting = 18515.05610968 -18370.19801894
entropy T*S EENTRO = 0.03024400
eigenvalues EBANDS = -2130.63672669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.72015830 eV
energy without entropy = -376.75040230 energy(sigma->0) = -376.73023963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7722350E-02 (-0.1611608E-03)
number of electron 184.0000020 magnetization
augmentation part 6.0033082 magnetization
Broyden mixing:
rms(total) = 0.66560E-02 rms(broyden)= 0.66529E-02
rms(prec ) = 0.80106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
5.6391 2.6329 2.4303 0.9882 0.9882 1.1230 1.1230 1.1062 0.9407 0.9407
0.6032 0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21321.51148046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.10401956
PAW double counting = 18510.34630711 -18365.48579203
entropy T*S EENTRO = 0.03030363
eigenvalues EBANDS = -2125.61736285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.72788065 eV
energy without entropy = -376.75818428 energy(sigma->0) = -376.73798186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8144334E-02 (-0.6631248E-04)
number of electron 184.0000020 magnetization
augmentation part 6.0038445 magnetization
Broyden mixing:
rms(total) = 0.34357E-02 rms(broyden)= 0.34318E-02
rms(prec ) = 0.44629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
6.1341 2.9417 2.4598 1.4294 1.4294 0.9761 0.9761 1.1611 1.0310 1.0310
0.8819 0.6023 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21322.77774443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09501560
PAW double counting = 18516.86151197 -18372.00106673
entropy T*S EENTRO = 0.03068931
eigenvalues EBANDS = -2124.35055509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.73602498 eV
energy without entropy = -376.76671429 energy(sigma->0) = -376.74625475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7694934E-02 (-0.4978318E-04)
number of electron 184.0000020 magnetization
augmentation part 6.0038085 magnetization
Broyden mixing:
rms(total) = 0.21963E-02 rms(broyden)= 0.21936E-02
rms(prec ) = 0.27841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
6.7834 3.2187 2.3230 2.1825 1.1997 1.1997 0.9855 0.9855 1.0207 1.0207
0.8815 0.8815 0.6020 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21324.11463928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08804707
PAW double counting = 18524.53431265 -18379.67402892
entropy T*S EENTRO = 0.03105226
eigenvalues EBANDS = -2123.01458809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.74371992 eV
energy without entropy = -376.77477218 energy(sigma->0) = -376.75407067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3098631E-02 (-0.1490609E-04)
number of electron 184.0000020 magnetization
augmentation part 6.0040251 magnetization
Broyden mixing:
rms(total) = 0.28930E-02 rms(broyden)= 0.28909E-02
rms(prec ) = 0.33322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
7.1779 3.6587 2.3122 2.3122 1.4021 0.6026 0.6026 0.9951 0.9951 1.0139
1.0139 1.1086 1.0823 1.0823 0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21324.61173838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08268403
PAW double counting = 18525.20504577 -18380.34382075
entropy T*S EENTRO = 0.03138364
eigenvalues EBANDS = -2122.51649724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.74681855 eV
energy without entropy = -376.77820219 energy(sigma->0) = -376.75727976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2336986E-02 (-0.1193080E-04)
number of electron 184.0000020 magnetization
augmentation part 6.0037550 magnetization
Broyden mixing:
rms(total) = 0.16053E-02 rms(broyden)= 0.16046E-02
rms(prec ) = 0.18990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7713
7.5914 4.0436 2.3971 2.3971 1.2573 1.2573 1.2660 1.2660 0.9308 0.9308
0.6024 0.6024 1.0214 1.0214 0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21324.89579158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07968398
PAW double counting = 18525.65687286 -18380.79603157
entropy T*S EENTRO = 0.03151085
eigenvalues EBANDS = -2122.23152446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.74915554 eV
energy without entropy = -376.78066639 energy(sigma->0) = -376.75965915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1037422E-02 (-0.3898467E-05)
number of electron 184.0000020 magnetization
augmentation part 6.0036562 magnetization
Broyden mixing:
rms(total) = 0.91084E-03 rms(broyden)= 0.90896E-03
rms(prec ) = 0.11278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
7.9441 4.2881 2.5192 2.5192 1.5376 1.5376 1.1363 1.1363 0.9540 0.9540
0.6024 0.6024 1.0377 1.0377 1.0136 0.9608 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21325.01521839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07776151
PAW double counting = 18525.14853638 -18380.28768581
entropy T*S EENTRO = 0.03164461
eigenvalues EBANDS = -2122.11135564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75019296 eV
energy without entropy = -376.78183757 energy(sigma->0) = -376.76074116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6680776E-03 (-0.2797724E-05)
number of electron 184.0000020 magnetization
augmentation part 6.0036689 magnetization
Broyden mixing:
rms(total) = 0.68871E-03 rms(broyden)= 0.68628E-03
rms(prec ) = 0.87314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7854
8.0608 4.5490 2.5314 2.5314 1.5114 1.5114 1.2448 1.2448 0.9575 0.9575
0.6025 0.6025 1.0454 1.0454 1.0965 0.8603 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21325.08709166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07677715
PAW double counting = 18524.15060672 -18379.28940068
entropy T*S EENTRO = 0.03186850
eigenvalues EBANDS = -2122.03974544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75086103 eV
energy without entropy = -376.78272954 energy(sigma->0) = -376.76148387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2537643E-03 (-0.1617971E-05)
number of electron 184.0000020 magnetization
augmentation part 6.0037214 magnetization
Broyden mixing:
rms(total) = 0.59125E-03 rms(broyden)= 0.59087E-03
rms(prec ) = 0.77649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
8.1098 4.5912 2.5338 2.5338 1.5206 1.5206 1.1819 1.1819 0.9368 0.9368
1.1098 1.0443 1.0443 0.6024 0.6024 0.9073 0.8628 0.8628 0.6725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21325.11865470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07676386
PAW double counting = 18524.22498301 -18379.36388812
entropy T*S EENTRO = 0.03212866
eigenvalues EBANDS = -2122.00857189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75111480 eV
energy without entropy = -376.78324346 energy(sigma->0) = -376.76182435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6678041E-04 (-0.4900964E-06)
number of electron 184.0000020 magnetization
augmentation part 6.0037096 magnetization
Broyden mixing:
rms(total) = 0.56981E-03 rms(broyden)= 0.56968E-03
rms(prec ) = 0.76284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
8.1114 4.5905 2.5388 2.5388 1.5347 1.5347 1.2068 1.2068 0.9509 0.9509
0.6025 0.6025 1.0220 1.0220 1.0733 0.8952 0.8788 0.8788 0.4645 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21325.13342294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07681822
PAW double counting = 18524.24445538 -18379.38344051
entropy T*S EENTRO = 0.03224273
eigenvalues EBANDS = -2121.99395885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75118158 eV
energy without entropy = -376.78342431 energy(sigma->0) = -376.76192916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1307754E-04 (-0.1737290E-06)
number of electron 184.0000020 magnetization
augmentation part 6.0037046 magnetization
Broyden mixing:
rms(total) = 0.56955E-03 rms(broyden)= 0.56952E-03
rms(prec ) = 0.76313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
8.1188 4.5823 2.5446 2.5446 1.5307 1.5307 1.2150 1.2150 0.9573 0.9573
1.0708 1.0081 1.0081 0.6025 0.6025 0.8604 0.8439 0.8439 0.7410 0.7410
0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21325.13568425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07682751
PAW double counting = 18524.21986707 -18379.35884963
entropy T*S EENTRO = 0.03227532
eigenvalues EBANDS = -2121.99175507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75119466 eV
energy without entropy = -376.78346998 energy(sigma->0) = -376.76195310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5112452E-07 (-0.5845406E-07)
number of electron 184.0000020 magnetization
augmentation part 6.0037046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14965.16441879
-Hartree energ DENC = -21325.13568922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07682756
PAW double counting = 18524.21985094 -18379.35883347
entropy T*S EENTRO = 0.03227541
eigenvalues EBANDS = -2121.99175032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75119471 eV
energy without entropy = -376.78347012 energy(sigma->0) = -376.76195318
--------------------------------------------------------------------------------------------------------
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 -57.5137 2 -57.4135 3 -57.9535 4 -57.6677 5 -57.5870
6 -58.0395 7 -92.9935 8 -93.4519 9 -93.1083 10 -93.5945
11 -92.9020 12 -93.2367 13 -93.6755 14 -93.1813 15 -92.6711
16 -92.9519 17 -79.3476 18 -79.5987 19 -80.4308 20 -80.2156
21 -79.3198 22 -79.9528 23 -80.4398 24 -80.2523 25 -72.1423
26 -72.4009 27 -72.8168 28 -71.9738 29 -72.6103 30 -72.0401
31 -41.6769 32 -41.5715 33 -43.3804 34 -41.2112 35 -41.1796
36 -41.2720 37 -41.7506 38 -41.7823 39 -41.7155 40 -44.6793
41 -44.6356 42 -40.2578 43 -40.0826 44 -39.6730 45 -40.5648
46 -39.6870 47 -39.9657 48 -43.1007 49 -43.0949 50 -40.6516
51 -42.5996 52 -41.8355 53 -41.8506 54 -43.1359 55 -41.3194
56 -40.6634 57 -40.4321 58 -41.7738 59 -41.7770 60 -41.6782
61 -44.8006 62 -44.7770 63 -39.7184 64 -39.9207 65 -39.7321
66 -39.6348 67 -39.8061 68 -39.8474 69 -43.3138 70 -43.2445
71 -42.8132 72 -42.8627
E-fermi : -5.0346 XC(G=0): -1.0566 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0280 2.00000
2 -24.9854 2.00000
3 -24.5155 2.00000
4 -24.4242 2.00000
5 -24.1879 2.00000
6 -24.0143 2.00000
7 -23.4855 2.00000
8 -23.3177 2.00000
9 -20.8034 2.00000
10 -20.6482 2.00000
11 -20.2469 2.00000
12 -20.2091 2.00000
13 -19.5416 2.00000
14 -18.9069 2.00000
15 -17.4654 2.00000
16 -17.2101 2.00000
17 -16.8588 2.00000
18 -16.6833 2.00000
19 -16.2657 2.00000
20 -15.7817 2.00000
21 -13.6731 2.00000
22 -13.6017 2.00000
23 -13.4352 2.00000
24 -13.2926 2.00000
25 -12.8659 2.00000
26 -12.8541 2.00000
27 -12.5005 2.00000
28 -12.4935 2.00000
29 -12.2185 2.00000
30 -12.1191 2.00000
31 -11.7275 2.00000
32 -11.5055 2.00000
33 -11.4736 2.00000
34 -11.4616 2.00000
35 -11.2228 2.00000
36 -10.8311 2.00000
37 -10.5810 2.00000
38 -10.4959 2.00000
39 -10.1886 2.00000
40 -10.0413 2.00000
41 -9.9899 2.00000
42 -9.9211 2.00000
43 -9.9139 2.00000
44 -9.8341 2.00000
45 -9.7823 2.00000
46 -9.6104 2.00000
47 -9.5797 2.00000
48 -9.4432 2.00000
49 -9.4091 2.00000
50 -9.4070 2.00000
51 -9.3453 2.00000
52 -9.2106 2.00000
53 -9.1539 2.00000
54 -9.0586 2.00000
55 -8.9243 2.00000
56 -8.8981 2.00000
57 -8.6824 2.00000
58 -8.6605 2.00000
59 -8.6479 2.00000
60 -8.5757 2.00000
61 -8.3046 2.00000
62 -8.2690 2.00000
63 -8.2103 2.00000
64 -8.1349 2.00000
65 -8.0491 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
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0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
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0.092 -0.069 1.592 -0.002 -0.006 0.138 -0.003 0.006
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------------------------ 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 4479.20158 4509.14539 5976.80504 559.08390 -538.45062 1123.25417
Hartree 6467.67073 6653.67637 8203.94789 524.67946 -467.95926 1116.51449
E(xc) -720.79864 -721.65506 -721.59370 -0.04858 -0.49019 -0.30958
Local -12928.08657-13160.92916-16154.51434 -1086.81242 985.96117 -2242.72900
n-local -57.68587 -56.81349 -53.54539 -2.07632 3.57582 -0.23615
augment 10.00135 10.26667 9.16560 -0.17155 1.18911 -0.19854
Kinetic 2731.54749 2735.45409 2707.76453 15.28338 17.53410 3.51819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3871872 -18.0924397 -19.2076227 9.9378611 1.3601303 -0.1864112
in kB -0.9590255 -3.2208107 -3.4193353 1.7691351 0.2421300 -0.0331849
external PRESSURE = -2.5330572 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.326E+02 -.452E+02 -.355E+02 -.497E-13 -.426E-13 -.249E-12 -.325E+02 0.452E+02 0.356E+02 -.720E-02 -.490E-01 -.880E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63231 10.52201 5.03251 -0.023682 -0.045949 -0.025259
8.20013 7.90862 4.31902 -0.011493 -0.028758 -0.007182
4.29595 9.09387 3.55969 -0.039004 -0.036376 -0.028634
19.50408 12.87905 7.14865 0.819842 0.750882 0.571679
17.01237 11.78561 7.86821 -2.562873 -2.057165 -2.405157
17.67756 15.53494 7.14726 0.121563 -0.089331 -0.027840
8.23634 9.77465 4.40653 0.062302 -0.023183 0.049171
5.23719 10.68965 3.82254 0.029496 -0.107254 0.132869
10.95772 10.76723 5.52879 -1.625075 -0.704194 0.573986
13.30532 9.31818 5.15632 0.867102 2.241888 1.370222
11.38585 8.37965 7.45301 -0.334425 -0.375612 -0.027054
18.37307 11.62668 6.63069 -2.248969 -0.683395 -1.481219
19.15279 14.57366 6.45595 0.106459 0.013942 -0.028768
18.92294 8.44986 6.39798 0.078608 -0.276220 -0.810370
16.95769 6.44097 5.33027 -0.084516 -0.533536 -0.777597
16.80913 7.35558 8.27799 -0.755993 -0.491342 -1.445172
8.61763 10.38463 2.91874 -0.104854 0.103193 -0.102680
9.39897 10.23562 5.48280 -0.334478 0.075812 0.092221
5.96963 11.23552 2.42302 -0.168524 0.153227 -0.316434
4.17435 11.88750 4.25827 -0.325250 0.139846 0.089107
17.73572 11.75837 5.02464 1.165095 0.584793 0.950881
18.73773 10.02646 6.78934 0.776009 0.098483 -0.004662
18.97262 14.31923 4.80751 0.132295 0.023651 0.212652
20.54871 15.44978 6.67645 0.005306 0.115451 -0.288550
11.87235 9.40664 6.13638 0.263260 -0.168670 -0.594931
10.52947 9.15637 8.73921 0.259163 -0.100978 -0.181719
13.11549 11.29440 4.62975 5.185380 -2.309057 1.674984
17.53100 7.41869 6.62790 0.285697 0.761852 1.444757
17.88380 7.73014 9.51207 1.048485 0.081116 0.897921
17.97523 5.16152 4.72559 -0.379074 0.456135 0.104242
6.29336 9.94659 5.91030 -0.026621 0.018637 0.018694
6.88962 11.53388 5.39270 -0.033770 -0.009135 -0.003858
7.87301 10.84055 2.46828 0.089046 -0.075080 0.060931
8.04137 7.43731 5.29863 -0.022072 0.019197 0.066739
9.14990 7.52085 3.91950 -0.005330 0.041076 -0.024568
7.39709 7.57327 3.64527 -0.000909 -0.031582 -0.024199
3.49976 9.22199 2.80924 0.008214 -0.030517 0.006099
3.82622 8.74754 4.49590 0.020891 0.026310 -0.042491
4.96160 8.28935 3.21100 -0.015221 0.015716 -0.008314
5.40019 11.67541 1.76267 0.181921 -0.131888 0.200739
3.31840 11.63046 4.64066 0.146449 0.034653 -0.069845
11.44011 11.14775 4.19508 -0.880002 0.174395 -0.549664
10.98786 11.92809 6.47492 0.014691 -0.051416 0.072444
14.38662 8.71156 6.18364 -0.738685 0.718147 -1.078047
13.60271 8.69716 3.84493 -0.435792 -0.190753 -0.201244
10.45315 7.37521 6.84827 0.018313 -0.063624 0.272800
12.61910 7.72933 8.00153 -0.095190 0.093215 -0.039191
9.59878 9.50834 8.54497 -0.217189 0.039621 -0.027719
11.01427 9.78941 9.36878 0.084340 0.024801 0.073341
14.57681 11.19295 4.75517 -3.491966 0.841828 0.079078
12.76893 11.71505 5.59860 1.730609 -0.285171 -1.488260
19.14433 12.83975 8.21056 0.983340 0.300271 -0.377077
20.54330 12.57806 7.00924 0.463538 0.401971 0.169824
18.18373 12.48512 4.49515 -0.583598 -0.653833 0.765875
16.89663 11.78545 8.98350 0.457742 0.236839 -0.950308
17.04720 10.51281 7.51173 -1.994000 2.982775 1.400108
16.14145 12.42935 7.27399 1.587376 -1.928586 1.692745
17.65110 16.54542 6.70035 0.078737 -0.094910 0.021787
17.73242 15.65912 8.24189 0.040742 -0.029705 -0.055410
16.70546 15.06896 6.92056 0.123439 -0.101081 -0.018195
19.19939 15.05870 4.22614 0.009170 0.127584 -0.118342
20.54176 16.10300 7.38437 0.045894 0.281218 0.187997
19.23561 8.36810 4.91834 0.015290 -0.078955 0.298763
20.09490 8.05418 7.21040 0.103077 -0.266422 0.092484
15.70177 5.80466 5.82021 -0.024818 -0.003540 0.036011
16.70308 7.30532 4.13774 -0.002266 -0.042100 0.030458
15.69688 8.34671 8.43396 0.097762 -0.064277 -0.114019
16.27921 5.95403 8.42971 0.123691 0.206135 0.025468
18.03481 8.69622 9.78709 -0.027392 0.027302 0.060672
18.68880 7.15215 9.76687 -0.234452 0.140272 -0.110991
18.72162 5.40668 4.08305 0.108036 0.007295 -0.065357
18.26490 4.41512 5.34517 0.089115 -0.195935 0.122577
-----------------------------------------------------------------------------------
total drift: 0.026271 -0.027207 0.037845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.7511947081 eV
energy without entropy= -376.7834701152 energy(sigma->0) = -376.76195318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.183
2 0.672 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.679 1.523 0.014 2.217
5 0.664 1.393 0.012 2.069
6 0.670 1.495 0.017 2.182
7 0.668 0.965 0.337 1.970
8 0.673 0.967 0.324 1.964
9 0.686 0.974 0.283 1.943
10 0.684 0.883 0.176 1.742
11 0.679 0.983 0.235 1.897
12 0.667 0.964 0.347 1.978
13 0.670 0.951 0.315 1.936
14 0.672 0.962 0.276 1.909
15 0.679 0.985 0.242 1.905
16 0.680 0.980 0.237 1.897
17 1.244 2.949 0.010 4.203
18 1.238 2.973 0.005 4.216
19 1.242 2.950 0.010 4.202
20 1.244 2.946 0.010 4.201
21 1.248 2.899 0.009 4.157
22 1.235 2.987 0.004 4.226
23 1.243 2.950 0.010 4.203
24 1.246 2.949 0.011 4.205
25 0.978 2.199 0.007 3.184
26 0.965 2.232 0.014 3.212
27 1.070 1.865 0.011 2.946
28 0.975 2.187 0.006 3.168
29 0.962 2.254 0.014 3.230
30 0.965 2.230 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.163
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.152
44 0.138 0.000 0.000 0.139
45 0.150 0.001 0.000 0.150
46 0.152 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.166
50 0.108 0.001 0.000 0.108
51 0.146 0.003 0.000 0.149
52 0.155 0.002 0.000 0.157
53 0.160 0.002 0.000 0.163
54 0.143 0.005 0.000 0.148
55 0.154 0.002 0.000 0.156
56 0.130 0.001 0.000 0.131
57 0.138 0.001 0.000 0.140
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.150 0.001 0.000 0.150
64 0.154 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.07 55.20 3.00 91.28
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 650.853
User time (sec): 588.150
System time (sec): 62.703
Elapsed time (sec): 653.358
Maximum memory used (kb): 1295736.
Average memory used (kb): N/A
Minor page faults: 258313
Major page faults: 0
Voluntary context switches: 11584