iterations/neb0_image05_iter28_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 04:02:07
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.494- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.356- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.438- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.73
27 0.467 0.556 0.360- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.449 0.457 0.260- 10 1.50
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.473 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.552 0.572 0.566- 5 1.10
56 0.531 0.543 0.462- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.01
70 0.630 0.356 0.663- 29 1.01
71 0.633 0.269 0.286- 30 1.02
72 0.618 0.220 0.372- 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)
0.213027790 0.527271230 0.322576700
0.264939220 0.397039460 0.273846770
0.134769090 0.455986620 0.223882750
0.647750170 0.638877380 0.489979510
0.551928040 0.581231320 0.493996900
0.597290210 0.775698420 0.489910410
0.266934070 0.490227690 0.280798460
0.166326450 0.535702790 0.241612340
0.358304630 0.539531420 0.356886660
0.446973570 0.474720830 0.356319780
0.372646220 0.422243800 0.481490770
0.608401510 0.575112080 0.442975620
0.644917310 0.725409290 0.445083640
0.638071030 0.422062220 0.438492720
0.573142700 0.320634340 0.368057270
0.567937670 0.366527400 0.562967820
0.279507360 0.523140460 0.182858070
0.306788630 0.510630840 0.351793190
0.190755970 0.561664650 0.147324920
0.130950480 0.596746950 0.268730250
0.604943160 0.583237050 0.333285840
0.627626890 0.499985430 0.466423650
0.640528270 0.714449810 0.334654590
0.692522320 0.766711960 0.460727030
0.392856820 0.476341530 0.398516990
0.343553950 0.460142060 0.566875420
0.467359930 0.555542850 0.360148590
0.592738890 0.369969120 0.456772340
0.603388290 0.385424670 0.649833850
0.608039430 0.257924060 0.330602160
0.201390010 0.498671220 0.381045320
0.220871750 0.578120820 0.346697410
0.254039630 0.543470270 0.152185770
0.259773770 0.374009780 0.339664950
0.296660830 0.378008100 0.247078390
0.238162900 0.380022090 0.229102050
0.108257050 0.462269310 0.173846060
0.119216650 0.438318430 0.286089000
0.157142740 0.416141140 0.200271710
0.172219300 0.584735040 0.104144980
0.102560700 0.584364660 0.294761000
0.374731370 0.559462740 0.267045200
0.357252990 0.598364990 0.418050340
0.471585700 0.423180500 0.409803180
0.449474050 0.456578010 0.259703650
0.341250130 0.373128120 0.441061420
0.412243790 0.388106970 0.520509330
0.311960730 0.476662660 0.555727690
0.359582660 0.490645680 0.610743140
0.492007620 0.568940950 0.316885500
0.472562480 0.577223320 0.420702190
0.643182530 0.640101860 0.562975630
0.681775140 0.620127670 0.477581430
0.617591840 0.625195010 0.310784980
0.551747140 0.571783400 0.566191020
0.531194010 0.542778980 0.462034450
0.536716340 0.630581220 0.481329230
0.596520780 0.826113450 0.460492260
0.599335450 0.781242740 0.562849240
0.565209470 0.751568320 0.474736750
0.648582700 0.751801900 0.296656930
0.692838360 0.801664700 0.505426410
0.649560790 0.417118460 0.341816590
0.677263900 0.401823940 0.493409430
0.531399470 0.288783890 0.401086980
0.564988220 0.363577360 0.288690650
0.530766630 0.415974340 0.569715340
0.550849950 0.297114870 0.574889060
0.609721580 0.433894690 0.665038910
0.630201470 0.356282360 0.663228530
0.632733330 0.269075550 0.286453020
0.617631830 0.220085740 0.371877990
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)
0.21302779 0.52727123 0.32257670
0.26493922 0.39703946 0.27384677
0.13476909 0.45598662 0.22388275
0.64775017 0.63887738 0.48997951
0.55192804 0.58123132 0.49399690
0.59729021 0.77569842 0.48991041
0.26693407 0.49022769 0.28079846
0.16632645 0.53570279 0.24161234
0.35830463 0.53953142 0.35688666
0.44697357 0.47472083 0.35631978
0.37264622 0.42224380 0.48149077
0.60840151 0.57511208 0.44297562
0.64491731 0.72540929 0.44508364
0.63807103 0.42206222 0.43849272
0.57314270 0.32063434 0.36805727
0.56793767 0.36652740 0.56296782
0.27950736 0.52314046 0.18285807
0.30678863 0.51063084 0.35179319
0.19075597 0.56166465 0.14732492
0.13095048 0.59674695 0.26873025
0.60494316 0.58323705 0.33328584
0.62762689 0.49998543 0.46642365
0.64052827 0.71444981 0.33465459
0.69252232 0.76671196 0.46072703
0.39285682 0.47634153 0.39851699
0.34355395 0.46014206 0.56687542
0.46735993 0.55554285 0.36014859
0.59273889 0.36996912 0.45677234
0.60338829 0.38542467 0.64983385
0.60803943 0.25792406 0.33060216
0.20139001 0.49867122 0.38104532
0.22087175 0.57812082 0.34669741
0.25403963 0.54347027 0.15218577
0.25977377 0.37400978 0.33966495
0.29666083 0.37800810 0.24707839
0.23816290 0.38002209 0.22910205
0.10825705 0.46226931 0.17384606
0.11921665 0.43831843 0.28608900
0.15714274 0.41614114 0.20027171
0.17221930 0.58473504 0.10414498
0.10256070 0.58436466 0.29476100
0.37473137 0.55946274 0.26704520
0.35725299 0.59836499 0.41805034
0.47158570 0.42318050 0.40980318
0.44947405 0.45657801 0.25970365
0.34125013 0.37312812 0.44106142
0.41224379 0.38810697 0.52050933
0.31196073 0.47666266 0.55572769
0.35958266 0.49064568 0.61074314
0.49200762 0.56894095 0.31688550
0.47256248 0.57722332 0.42070219
0.64318253 0.64010186 0.56297563
0.68177514 0.62012767 0.47758143
0.61759184 0.62519501 0.31078498
0.55174714 0.57178340 0.56619102
0.53119401 0.54277898 0.46203445
0.53671634 0.63058122 0.48132923
0.59652078 0.82611345 0.46049226
0.59933545 0.78124274 0.56284924
0.56520947 0.75156832 0.47473675
0.64858270 0.75180190 0.29665693
0.69283836 0.80166470 0.50542641
0.64956079 0.41711846 0.34181659
0.67726390 0.40182394 0.49340943
0.53139947 0.28878389 0.40108698
0.56498822 0.36357736 0.28869065
0.53076663 0.41597434 0.56971534
0.55084995 0.29711487 0.57488906
0.60972158 0.43389469 0.66503891
0.63020147 0.35628236 0.66322853
0.63273333 0.26907555 0.28645302
0.61763183 0.22008574 0.37187799
position of ions in cartesian coordinates (Angst):
6.39083370 10.54542460 4.83865050
7.94817660 7.94078920 4.10770155
4.04307270 9.11973240 3.35824125
19.43250510 12.77754760 7.34969265
16.55784120 11.62462640 7.40995350
17.91870630 15.51396840 7.34865615
8.00802210 9.80455380 4.21197690
4.98979350 10.71405580 3.62418510
10.74913890 10.79062840 5.35329990
13.40920710 9.49441660 5.34479670
11.17938660 8.44487600 7.22236155
18.25204530 11.50224160 6.64463430
19.34751930 14.50818580 6.67625460
19.14213090 8.44124440 6.57739080
17.19428100 6.41268680 5.52085905
17.03813010 7.33054800 8.44451730
8.38522080 10.46280920 2.74287105
9.20365890 10.21261680 5.27689785
5.72267910 11.23329300 2.20987380
3.92851440 11.93493900 4.03095375
18.14829480 11.66474100 4.99928760
18.82880670 9.99970860 6.99635475
19.21584810 14.28899620 5.01981885
20.77566960 15.33423920 6.91090545
11.78570460 9.52683060 5.97775485
10.30661850 9.20284120 8.50313130
14.02079790 11.11085700 5.40222885
17.78216670 7.39938240 6.85158510
18.10164870 7.70849340 9.74750775
18.24118290 5.15848120 4.95903240
6.04170030 9.97342440 5.71567980
6.62615250 11.56241640 5.20046115
7.62118890 10.86940540 2.28278655
7.79321310 7.48019560 5.09497425
8.89982490 7.56016200 3.70617585
7.14488700 7.60044180 3.43653075
3.24771150 9.24538620 2.60769090
3.57649950 8.76636860 4.29133500
4.71428220 8.32282280 3.00407565
5.16657900 11.69470080 1.56217470
3.07682100 11.68729320 4.42141500
11.24194110 11.18925480 4.00567800
10.71758970 11.96729980 6.27075510
14.14757100 8.46361000 6.14704770
13.48422150 9.13156020 3.89555475
10.23750390 7.46256240 6.61592130
12.36731370 7.76213940 7.80763995
9.35882190 9.53325320 8.33591535
10.78747980 9.81291360 9.16114710
14.76022860 11.37881900 4.75328250
14.17687440 11.54446640 6.31053285
19.29547590 12.80203720 8.44463445
20.45325420 12.40255340 7.16372145
18.52775520 12.50390020 4.66177470
16.55241420 11.43566800 8.49286530
15.93582030 10.85557960 6.93051675
16.10149020 12.61162440 7.21993845
17.89562340 16.52226900 6.90738390
17.98006350 15.62485480 8.44273860
16.95628410 15.03136640 7.12105125
19.45748100 15.03603800 4.44985395
20.78515080 16.03329400 7.58139615
19.48682370 8.34236920 5.12724885
20.31791700 8.03647880 7.40114145
15.94198410 5.77567780 6.01630470
16.94964660 7.27154720 4.33035975
15.92299890 8.31948680 8.54573010
16.52549850 5.94229740 8.62333590
18.29164740 8.67789380 9.97558365
18.90604410 7.12564720 9.94842795
18.98199990 5.38151100 4.29679530
18.52895490 4.40171480 5.57816985
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1416 (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) : 0.1449936E+04 (-0.4420992E+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 = 14619.82832533
-Hartree energ DENC = -20137.22371400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04475688
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01404854
eigenvalues EBANDS = -1102.57710089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.93626804 eV
energy without entropy = 1449.92221950 energy(sigma->0) = 1449.93158519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217705E+04 (-0.1142519E+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 = 14619.82832533
-Hartree energ DENC = -20137.22371400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04475688
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06116635
eigenvalues EBANDS = -2320.32899337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.23149337 eV
energy without entropy = 232.17032702 energy(sigma->0) = 232.21110459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5933338E+03 (-0.5901239E+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 = 14619.82832533
-Hartree energ DENC = -20137.22371400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04475688
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02205541
eigenvalues EBANDS = -2913.62367076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.10229496 eV
energy without entropy = -361.12435037 energy(sigma->0) = -361.10964676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7205127E+02 (-0.7180555E+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 = 14619.82832533
-Hartree energ DENC = -20137.22371400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04475688
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922745
eigenvalues EBANDS = -2985.69210805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15356021 eV
energy without entropy = -433.19278766 energy(sigma->0) = -433.16663603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1648476E+01 (-0.1645665E+01)
number of electron 184.0000107 magnetization
augmentation part 8.2812372 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42574E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20137.22371400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04475688
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03956630
eigenvalues EBANDS = -2987.34092313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80203644 eV
energy without entropy = -434.84160274 energy(sigma->0) = -434.81522520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582829E+02 (-0.1471000E+02)
number of electron 184.0000088 magnetization
augmentation part 6.3907832 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20565.30346352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30274963
PAW double counting = 10125.91685705 -9980.42071886
entropy T*S EENTRO = 0.04795246
eigenvalues EBANDS = -2533.58714918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97374149 eV
energy without entropy = -389.02169395 energy(sigma->0) = -388.98972564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446116E+01 (-0.1339729E+01)
number of electron 184.0000088 magnetization
augmentation part 6.0986714 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20708.33377933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49657576
PAW double counting = 15031.03512262 -14886.26481178
entropy T*S EENTRO = 0.03121136
eigenvalues EBANDS = -2394.56197510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52762554 eV
energy without entropy = -385.55883690 energy(sigma->0) = -385.53802932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1463523E+01 (-0.2128152E+00)
number of electron 184.0000089 magnetization
augmentation part 6.1944667 magnetization
Broyden mixing:
rms(total) = 0.43257E+00 rms(broyden)= 0.43251E+00
rms(prec ) = 0.45150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2593 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20781.78144631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46013282
PAW double counting = 17245.74154719 -17101.18162380
entropy T*S EENTRO = 0.04690714
eigenvalues EBANDS = -2323.41965068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06410271 eV
energy without entropy = -384.11100985 energy(sigma->0) = -384.07973842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5611022E+00 (-0.6965051E-01)
number of electron 184.0000090 magnetization
augmentation part 6.1682851 magnetization
Broyden mixing:
rms(total) = 0.11827E+00 rms(broyden)= 0.11806E+00
rms(prec ) = 0.13896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.3311 1.0648 1.0648 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20864.11797329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57632003
PAW double counting = 18919.31484924 -18775.05955253
entropy T*S EENTRO = 0.04962526
eigenvalues EBANDS = -2244.33630019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50300055 eV
energy without entropy = -383.55262581 energy(sigma->0) = -383.51954230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5056346E-01 (-0.4213342E-01)
number of electron 184.0000089 magnetization
augmentation part 6.1554923 magnetization
Broyden mixing:
rms(total) = 0.11125E+00 rms(broyden)= 0.11103E+00
rms(prec ) = 0.12963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
2.2890 1.2148 0.9536 0.9536 0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20883.18565569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14974772
PAW double counting = 19030.90641702 -18886.63582067
entropy T*S EENTRO = 0.04914719
eigenvalues EBANDS = -2225.80630359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45243709 eV
energy without entropy = -383.50158428 energy(sigma->0) = -383.46881949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2650374E-01 (-0.6477700E-02)
number of electron 184.0000089 magnetization
augmentation part 6.1572047 magnetization
Broyden mixing:
rms(total) = 0.90117E-01 rms(broyden)= 0.89857E-01
rms(prec ) = 0.10570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.2165 1.4971 1.0480 1.0480 0.5650 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20891.37286849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25563929
PAW double counting = 19008.26788321 -18863.95980507
entropy T*S EENTRO = 0.05472931
eigenvalues EBANDS = -2217.74154254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42593335 eV
energy without entropy = -383.48066266 energy(sigma->0) = -383.44417645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2372369E-01 (-0.3953197E-02)
number of electron 184.0000089 magnetization
augmentation part 6.1535108 magnetization
Broyden mixing:
rms(total) = 0.55228E-01 rms(broyden)= 0.55075E-01
rms(prec ) = 0.70399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.1402 2.1402 1.1551 1.1551 0.9460 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20903.58436393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46373647
PAW double counting = 18993.94871596 -18849.59662418
entropy T*S EENTRO = 0.05112451
eigenvalues EBANDS = -2205.75482942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40220966 eV
energy without entropy = -383.45333417 energy(sigma->0) = -383.41925116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1616540E-01 (-0.5590723E-02)
number of electron 184.0000089 magnetization
augmentation part 6.1541621 magnetization
Broyden mixing:
rms(total) = 0.66215E-01 rms(broyden)= 0.66040E-01
rms(prec ) = 0.76619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.4487 2.4487 1.1071 1.1071 0.8537 0.8537 0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20924.04539920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80381450
PAW double counting = 18986.85465101 -18842.44517241
entropy T*S EENTRO = 0.05256339
eigenvalues EBANDS = -2185.67653247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38604426 eV
energy without entropy = -383.43860765 energy(sigma->0) = -383.40356539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1052494E-01 (-0.1625763E-02)
number of electron 184.0000089 magnetization
augmentation part 6.1506616 magnetization
Broyden mixing:
rms(total) = 0.22296E-01 rms(broyden)= 0.22112E-01
rms(prec ) = 0.32700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
2.6797 2.6797 1.0975 1.0975 0.9667 0.7554 0.7554 0.3672 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20936.29468165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00482622
PAW double counting = 18981.33847886 -18836.90785477
entropy T*S EENTRO = 0.04923581
eigenvalues EBANDS = -2173.63555471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37551932 eV
energy without entropy = -383.42475513 energy(sigma->0) = -383.39193126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2867889E-02 (-0.1355207E-02)
number of electron 184.0000089 magnetization
augmentation part 6.1484836 magnetization
Broyden mixing:
rms(total) = 0.20282E-01 rms(broyden)= 0.20209E-01
rms(prec ) = 0.27437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
3.1673 2.5356 1.1268 1.1268 0.9770 0.9046 0.9046 0.4183 0.4183 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20947.62962227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15437682
PAW double counting = 18966.84883397 -18822.40189942
entropy T*S EENTRO = 0.05085626
eigenvalues EBANDS = -2162.47096350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37838721 eV
energy without entropy = -383.42924347 energy(sigma->0) = -383.39533930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5309413E-02 (-0.3496924E-03)
number of electron 184.0000089 magnetization
augmentation part 6.1480607 magnetization
Broyden mixing:
rms(total) = 0.14849E-01 rms(broyden)= 0.14835E-01
rms(prec ) = 0.20374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
3.4830 2.4837 1.2529 1.2529 1.1382 0.9027 0.9027 0.7521 0.4206 0.4206
0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20955.37403232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22586311
PAW double counting = 18949.04253012 -18804.58648710
entropy T*S EENTRO = 0.05010223
eigenvalues EBANDS = -2154.81170359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38369662 eV
energy without entropy = -383.43379885 energy(sigma->0) = -383.40039737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1009077E-01 (-0.3014925E-03)
number of electron 184.0000089 magnetization
augmentation part 6.1472365 magnetization
Broyden mixing:
rms(total) = 0.10906E-01 rms(broyden)= 0.10866E-01
rms(prec ) = 0.14817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
4.4842 2.4103 2.4103 1.1191 1.1191 0.9496 0.9496 0.9650 0.5864 0.4944
0.3786 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20963.20625914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28623732
PAW double counting = 18939.80636865 -18795.34871337
entropy T*S EENTRO = 0.04990486
eigenvalues EBANDS = -2147.05135665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39378740 eV
energy without entropy = -383.44369226 energy(sigma->0) = -383.41042235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1179103E-01 (-0.3613763E-03)
number of electron 184.0000089 magnetization
augmentation part 6.1466444 magnetization
Broyden mixing:
rms(total) = 0.10521E-01 rms(broyden)= 0.10487E-01
rms(prec ) = 0.12241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
5.1786 2.6256 2.4222 1.2629 1.0780 1.0780 0.9040 0.9040 0.7161 0.5849
0.3775 0.3775 0.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20971.80638399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33568340
PAW double counting = 18928.52835449 -18784.06950056
entropy T*S EENTRO = 0.05012270
eigenvalues EBANDS = -2138.51388541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40557843 eV
energy without entropy = -383.45570113 energy(sigma->0) = -383.42228600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6266895E-02 (-0.1098088E-03)
number of electron 184.0000089 magnetization
augmentation part 6.1476964 magnetization
Broyden mixing:
rms(total) = 0.44406E-02 rms(broyden)= 0.44210E-02
rms(prec ) = 0.56345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
5.5397 2.6008 2.5231 1.2751 1.1482 1.1482 0.9027 0.9027 0.7100 0.7100
0.5862 0.3777 0.3777 0.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20974.22584113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33523214
PAW double counting = 18926.97924594 -18782.51833349
entropy T*S EENTRO = 0.05009082
eigenvalues EBANDS = -2136.10227053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41184532 eV
energy without entropy = -383.46193614 energy(sigma->0) = -383.42854226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5433689E-02 (-0.3185236E-04)
number of electron 184.0000089 magnetization
augmentation part 6.1472670 magnetization
Broyden mixing:
rms(total) = 0.32868E-02 rms(broyden)= 0.32829E-02
rms(prec ) = 0.42714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
6.1567 2.8963 2.4403 1.4283 1.3724 1.3724 0.9656 0.9656 0.8047 0.8047
0.7750 0.3775 0.3775 0.5829 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20975.37200216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33531901
PAW double counting = 18932.66126308 -18788.20068779
entropy T*S EENTRO = 0.05017417
eigenvalues EBANDS = -2134.96137625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41727901 eV
energy without entropy = -383.46745318 energy(sigma->0) = -383.43400374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6605509E-02 (-0.3294343E-04)
number of electron 184.0000089 magnetization
augmentation part 6.1471691 magnetization
Broyden mixing:
rms(total) = 0.22288E-02 rms(broyden)= 0.22234E-02
rms(prec ) = 0.28551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
7.0350 3.3550 2.3061 2.3061 1.1533 1.1533 1.0586 0.9463 0.9463 0.8249
0.8249 0.8277 0.3774 0.3774 0.5366 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20976.44718610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32604921
PAW double counting = 18939.54160276 -18795.07998341
entropy T*S EENTRO = 0.05011848
eigenvalues EBANDS = -2133.88451639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42388452 eV
energy without entropy = -383.47400300 energy(sigma->0) = -383.44059068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3857446E-02 (-0.1964072E-04)
number of electron 184.0000089 magnetization
augmentation part 6.1470109 magnetization
Broyden mixing:
rms(total) = 0.13155E-02 rms(broyden)= 0.13146E-02
rms(prec ) = 0.16976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
7.4869 3.7969 2.4541 2.4541 1.2652 1.2652 1.1927 0.9845 0.9845 0.8264
0.8264 0.9415 0.7753 0.5514 0.5285 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.05755447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32115138
PAW double counting = 18942.42827170 -18797.96627880
entropy T*S EENTRO = 0.05015047
eigenvalues EBANDS = -2133.27351317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42774197 eV
energy without entropy = -383.47789244 energy(sigma->0) = -383.44445879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2319636E-02 (-0.1275458E-04)
number of electron 184.0000089 magnetization
augmentation part 6.1469118 magnetization
Broyden mixing:
rms(total) = 0.90911E-03 rms(broyden)= 0.90538E-03
rms(prec ) = 0.11158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
7.7361 4.0430 2.4595 2.4595 1.7813 1.1583 1.1583 1.0411 1.0411 0.8951
0.8951 0.8583 0.8583 0.7491 0.3774 0.3774 0.5549 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.23520015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31719903
PAW double counting = 18942.32301723 -18797.86106884
entropy T*S EENTRO = 0.05010509
eigenvalues EBANDS = -2133.09414490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43006160 eV
energy without entropy = -383.48016669 energy(sigma->0) = -383.44676330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7921140E-03 (-0.2147127E-05)
number of electron 184.0000089 magnetization
augmentation part 6.1469522 magnetization
Broyden mixing:
rms(total) = 0.53719E-03 rms(broyden)= 0.53631E-03
rms(prec ) = 0.69576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
8.0183 4.5092 2.6125 2.6125 1.5785 1.5785 1.1825 1.1825 1.0517 1.0517
0.8909 0.8909 0.8345 0.8345 0.7644 0.3774 0.3774 0.5523 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.30029724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31572548
PAW double counting = 18941.41609966 -18796.95416561
entropy T*S EENTRO = 0.05013915
eigenvalues EBANDS = -2133.02838608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43085372 eV
energy without entropy = -383.48099286 energy(sigma->0) = -383.44756677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5971532E-03 (-0.2788466E-05)
number of electron 184.0000089 magnetization
augmentation part 6.1470093 magnetization
Broyden mixing:
rms(total) = 0.34070E-03 rms(broyden)= 0.34029E-03
rms(prec ) = 0.43557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6821
8.2413 5.2410 2.7023 2.6098 1.6849 1.6849 1.2325 1.0689 1.0689 1.0158
1.0158 0.8528 0.8528 0.8900 0.8900 0.7551 0.3774 0.3774 0.5281 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.32821030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31448652
PAW double counting = 18941.13520039 -18796.67322435
entropy T*S EENTRO = 0.05013004
eigenvalues EBANDS = -2132.99986408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43145087 eV
energy without entropy = -383.48158091 energy(sigma->0) = -383.44816088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1981493E-03 (-0.4868599E-06)
number of electron 184.0000089 magnetization
augmentation part 6.1469677 magnetization
Broyden mixing:
rms(total) = 0.30564E-03 rms(broyden)= 0.30519E-03
rms(prec ) = 0.37087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
8.4732 5.3770 2.9275 2.5184 2.0412 1.5021 1.2289 1.2289 1.1733 1.1733
0.9594 0.9594 0.8315 0.8315 0.8989 0.8989 0.7746 0.3774 0.3774 0.5521
0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.35494216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31474876
PAW double counting = 18941.22261893 -18796.76089894
entropy T*S EENTRO = 0.05012820
eigenvalues EBANDS = -2132.97333474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43164902 eV
energy without entropy = -383.48177722 energy(sigma->0) = -383.44835842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1293786E-03 (-0.4136424E-06)
number of electron 184.0000089 magnetization
augmentation part 6.1469488 magnetization
Broyden mixing:
rms(total) = 0.22795E-03 rms(broyden)= 0.22719E-03
rms(prec ) = 0.27841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
8.4577 5.7946 3.2059 2.5562 2.3113 1.5846 1.1725 1.1725 1.2603 1.2603
1.2090 0.9182 0.9182 0.8369 0.8369 0.8890 0.8890 0.7855 0.3774 0.3774
0.5524 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.38214356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31500187
PAW double counting = 18940.75493506 -18796.29327948
entropy T*S EENTRO = 0.05013059
eigenvalues EBANDS = -2132.94645381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43177840 eV
energy without entropy = -383.48190898 energy(sigma->0) = -383.44848859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9398171E-04 (-0.2979253E-06)
number of electron 184.0000089 magnetization
augmentation part 6.1469424 magnetization
Broyden mixing:
rms(total) = 0.18030E-03 rms(broyden)= 0.18011E-03
rms(prec ) = 0.20217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
8.5473 6.0567 3.6011 2.5206 2.5206 1.6923 1.2124 1.2124 1.3416 1.3416
1.0914 1.0914 0.9585 0.9585 0.8323 0.8323 0.8674 0.8674 0.7648 0.3774
0.3774 0.5524 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.39640480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31500970
PAW double counting = 18940.61592600 -18796.15427707
entropy T*S EENTRO = 0.05012624
eigenvalues EBANDS = -2132.93228338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43187238 eV
energy without entropy = -383.48199862 energy(sigma->0) = -383.44858113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3552620E-04 (-0.1378886E-06)
number of electron 184.0000089 magnetization
augmentation part 6.1469450 magnetization
Broyden mixing:
rms(total) = 0.12423E-03 rms(broyden)= 0.12416E-03
rms(prec ) = 0.14140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
8.7194 6.3631 4.1522 2.6160 2.6160 2.0335 1.2880 1.2880 1.4603 1.2933
1.1788 1.1788 0.8351 0.8351 0.9142 0.9142 0.9550 0.9189 0.9189 0.3774
0.3774 0.7837 0.5280 0.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.40488445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31495522
PAW double counting = 18940.69455054 -18796.23284628
entropy T*S EENTRO = 0.05012678
eigenvalues EBANDS = -2132.92384064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43190791 eV
energy without entropy = -383.48203468 energy(sigma->0) = -383.44861683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2513051E-04 (-0.1676733E-06)
number of electron 184.0000089 magnetization
augmentation part 6.1469569 magnetization
Broyden mixing:
rms(total) = 0.13886E-03 rms(broyden)= 0.13862E-03
rms(prec ) = 0.14732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7822
8.7692 6.5986 4.3407 2.6465 2.6465 1.9208 1.9208 1.2264 1.2264 1.1165
1.1165 1.1438 1.1438 0.8341 0.8341 0.9092 0.9092 0.9330 0.9330 0.3774
0.3774 0.5280 0.5524 0.7757 0.7757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.41191263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31485609
PAW double counting = 18940.84140363 -18796.37962484
entropy T*S EENTRO = 0.05012803
eigenvalues EBANDS = -2132.91681425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43193304 eV
energy without entropy = -383.48206107 energy(sigma->0) = -383.44864238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4520987E-05 (-0.4108713E-07)
number of electron 184.0000089 magnetization
augmentation part 6.1469569 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14619.82832533
-Hartree energ DENC = -20977.41361418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31489153
PAW double counting = 18940.81254034 -18796.35078140
entropy T*S EENTRO = 0.05012849
eigenvalues EBANDS = -2132.91513326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43193756 eV
energy without entropy = -383.48206604 energy(sigma->0) = -383.44864705
--------------------------------------------------------------------------------------------------------
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 -57.5702 2 -57.4116 3 -57.9573 4 -57.6558 5 -57.5550
6 -58.0405 7 -93.0501 8 -93.5092 9 -93.0369 10 -92.7765
11 -92.7627 12 -93.1746 13 -93.5922 14 -93.1296 15 -92.8199
16 -92.7902 17 -79.3572 18 -79.6975 19 -80.4200 20 -80.2319
21 -79.5474 22 -79.8119 23 -80.5154 24 -80.3088 25 -71.9658
26 -72.2185 27 -72.2166 28 -71.9311 29 -72.1512 30 -72.3214
31 -41.6878 32 -41.5929 33 -43.4043 34 -41.2077 35 -41.1642
36 -41.2682 37 -41.7551 38 -41.7904 39 -41.7242 40 -44.7412
41 -44.6763 42 -39.7311 43 -39.7233 44 -39.7042 45 -39.7354
46 -39.7154 47 -39.7929 48 -42.9115 49 -42.9274 50 -42.8642
51 -42.9360 52 -41.7902 53 -41.7066 54 -43.5728 55 -41.4067
56 -41.3652 57 -41.4866 58 -41.8359 59 -41.8626 60 -41.8097
61 -44.8369 62 -44.7556 63 -39.9284 64 -39.8284 65 -39.8472
66 -39.8377 67 -39.7281 68 -39.8066 69 -42.9390 70 -42.9490
71 -43.0196 72 -43.0305
E-fermi : -5.1785 XC(G=0): -1.0291 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0794 2.00000
2 -24.9936 2.00000
3 -24.5330 2.00000
4 -24.4367 2.00000
5 -24.1764 2.00000
6 -24.0512 2.00000
7 -23.6641 2.00000
8 -23.5191 2.00000
9 -20.5197 2.00000
10 -20.5086 2.00000
11 -20.3322 2.00000
12 -20.3203 2.00000
13 -19.5431 2.00000
14 -19.5246 2.00000
15 -17.3224 2.00000
16 -17.2162 2.00000
17 -16.8380 2.00000
18 -16.6878 2.00000
19 -16.4265 2.00000
20 -16.2629 2.00000
21 -13.7246 2.00000
22 -13.5811 2.00000
23 -13.3810 2.00000
24 -13.2140 2.00000
25 -12.7962 2.00000
26 -12.7583 2.00000
27 -12.5768 2.00000
28 -12.4989 2.00000
29 -12.2753 2.00000
30 -12.1125 2.00000
31 -11.7159 2.00000
32 -11.6026 2.00000
33 -11.4286 2.00000
34 -11.3417 2.00000
35 -11.3389 2.00000
36 -11.2855 2.00000
37 -10.5648 2.00000
38 -10.5100 2.00000
39 -10.2688 2.00000
40 -10.1647 2.00000
41 -10.0340 2.00000
42 -9.9139 2.00000
43 -9.8727 2.00000
44 -9.7738 2.00000
45 -9.6592 2.00000
46 -9.6519 2.00000
47 -9.5456 2.00000
48 -9.5176 2.00000
49 -9.4333 2.00000
50 -9.3868 2.00000
51 -9.3054 2.00000
52 -9.2109 2.00000
53 -9.1514 2.00000
54 -9.0853 2.00000
55 -9.0697 2.00000
56 -8.9207 2.00000
57 -8.8255 2.00000
58 -8.6961 2.00000
59 -8.6330 2.00000
60 -8.6283 2.00000
61 -8.4827 2.00000
62 -8.4354 2.00000
63 -8.2171 2.00000
64 -8.1737 2.00000
65 -8.1248 2.00000
66 -8.0571 2.00000
67 -7.9173 2.00000
68 -7.9096 2.00000
69 -7.8729 2.00000
70 -7.7774 2.00000
71 -7.5386 2.00000
72 -7.4587 2.00000
73 -7.4486 2.00000
74 -7.3408 2.00000
75 -7.2046 2.00000
76 -7.1206 2.00000
77 -7.0615 2.00000
78 -7.0237 2.00000
79 -6.8855 2.00000
80 -6.8388 2.00000
81 -6.7910 2.00000
82 -6.7138 2.00000
83 -6.7114 2.00000
84 -6.5488 2.00000
85 -6.1058 2.00000
86 -6.0493 2.00000
87 -5.9304 2.00000
88 -5.8768 2.00001
89 -5.3919 2.06148
90 -5.3793 2.05105
91 -5.3418 1.98813
92 -5.3129 1.89933
93 -0.8360 -0.00000
94 -0.7559 -0.00000
95 -0.3772 -0.00000
96 -0.3034 -0.00000
97 -0.1946 -0.00000
98 -0.1097 -0.00000
99 -0.0406 -0.00000
100 -0.0024 -0.00000
101 0.1553 0.00000
102 0.2538 0.00000
103 0.2825 0.00000
104 0.3443 0.00000
105 0.3880 0.00000
106 0.4071 0.00000
107 0.5213 0.00000
108 0.5425 0.00000
109 0.5665 0.00000
110 0.6208 0.00000
111 0.6534 0.00000
112 0.6736 0.00000
113 0.6820 0.00000
114 0.7086 0.00000
115 0.7544 0.00000
116 0.7856 0.00000
117 0.8080 0.00000
118 0.8231 0.00000
119 0.8442 0.00000
120 0.8630 0.00000
121 0.9123 0.00000
122 0.9204 0.00000
123 0.9449 0.00000
124 1.0566 0.00000
125 1.0757 0.00000
126 1.0846 0.00000
127 1.0945 0.00000
128 1.1227 0.00000
129 1.1670 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.245 -3.068 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4952.53062 4141.92797 5525.35693 662.15682 -459.57570 1324.14286
Hartree 6924.37182 6275.40702 7777.63968 564.81180 -388.77769 1277.01019
E(xc) -723.87434 -724.21287 -723.99629 0.25552 -0.29544 -0.05256
Local -13867.58335-12406.66400-15271.06759 -1219.94467 827.03377 -2603.69441
n-local -65.37141 -62.69122 -64.47958 -0.13802 -0.22215 -1.61643
augment 10.91952 10.18962 10.05812 -0.35180 1.44472 -0.02371
Kinetic 2746.51414 2742.42473 2722.51833 -6.24672 20.46014 4.91227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7302442 -10.8559848 -11.2076569 0.5429215 0.0676457 0.6782066
in kB -1.7321752 -1.9325792 -1.9951838 0.0966507 0.0120423 0.1207341
external PRESSURE = -1.8866460 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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-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.953E+02 -.921E+02 -.206E+01 -.627E+01 0.505E+01 0.801E-05 -.261E-04 -.322E-04
-.376E+02 -.904E+02 -.712E+02 0.380E+02 0.965E+02 0.769E+02 -.330E+00 -.605E+01 -.571E+01 -.290E-05 -.149E-03 -.965E-04
-.474E+02 0.152E+02 0.516E+02 0.482E+02 -.154E+02 -.546E+02 -.725E+00 0.153E+00 0.299E+01 0.223E-04 0.183E-05 -.949E-05
-.721E+02 0.258E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.833E+00 -.171E+01 0.149E-04 -.165E-04 -.142E-04
0.365E+02 0.451E+02 0.215E+00 -.392E+02 -.464E+02 0.780E+00 0.263E+01 0.134E+01 -.992E+00 -.237E-04 0.209E-05 -.111E-05
0.597E+01 0.206E+01 0.532E+02 -.652E+01 -.249E+00 -.557E+02 0.540E+00 -.180E+01 0.249E+01 -.816E-05 0.140E-04 -.473E-05
0.351E+02 -.182E+01 -.293E+02 -.374E+02 0.381E+01 0.295E+02 0.231E+01 -.201E+01 -.210E+00 -.862E-05 0.101E-04 -.792E-05
0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.609E+02 0.258E+02 0.110E+01 0.287E+01 -.400E+00 0.500E-05 -.660E-06 -.198E-04
-.289E+02 -.579E+02 -.559E+02 0.302E+02 0.650E+02 0.577E+02 -.129E+01 -.694E+01 -.171E+01 -.506E-05 -.231E-04 -.155E-04
-.765E+02 0.579E+02 -.454E+02 0.823E+02 -.622E+02 0.470E+02 -.571E+01 0.422E+01 -.152E+01 -.177E-04 0.206E-04 -.333E-04
-.708E+02 0.119E+02 0.648E+02 0.759E+02 -.103E+02 -.695E+02 -.514E+01 -.154E+01 0.475E+01 0.671E-05 0.314E-04 0.156E-04
-.356E+02 0.834E+02 -.328E+02 0.375E+02 -.887E+02 0.370E+02 -.195E+01 0.536E+01 -.429E+01 -.207E-05 0.330E-04 0.128E-04
-----------------------------------------------------------------------------------------------
0.376E+02 -.576E+02 -.323E+02 0.256E-12 -.568E-13 0.128E-12 -.376E+02 0.576E+02 0.323E+02 0.107E-02 0.603E-04 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39083 10.54542 4.83865 -0.007056 0.000379 -0.011040
7.94818 7.94079 4.10770 0.004624 -0.002891 0.001918
4.04307 9.11973 3.35824 0.005969 0.005162 0.000045
19.43251 12.77755 7.34969 0.024003 -0.005385 0.011620
16.55784 11.62463 7.40995 0.002112 0.033570 -0.004574
17.91871 15.51397 7.34866 -0.000889 0.001440 -0.000307
8.00802 9.80455 4.21198 -0.026948 -0.005512 -0.014988
4.98979 10.71406 3.62419 -0.006595 0.001069 0.000221
10.74914 10.79063 5.35330 -0.013339 -0.013414 0.009888
13.40921 9.49442 5.34480 -0.022300 -0.014449 -0.063297
11.17939 8.44488 7.22236 0.012304 0.008283 -0.004914
18.25205 11.50224 6.64463 -0.009309 -0.036876 0.023615
19.34752 14.50819 6.67625 0.018450 -0.014834 -0.002661
19.14213 8.44124 6.57739 0.015010 0.020830 0.061647
17.19428 6.41269 5.52086 0.018316 0.047326 0.072909
17.03813 7.33055 8.44452 0.067454 0.064553 0.096423
8.38522 10.46281 2.74287 0.006484 -0.013886 0.000970
9.20366 10.21262 5.27690 0.034454 0.023815 0.019803
5.72268 11.23329 2.20987 -0.009264 0.005635 -0.004993
3.92851 11.93494 4.03095 -0.004083 -0.006135 0.005734
18.14829 11.66474 4.99929 -0.012546 0.013625 0.034076
18.82881 9.99971 6.99635 0.032948 0.024694 -0.006215
19.21585 14.28900 5.01982 0.003754 0.008753 0.004525
20.77567 15.33424 6.91091 0.013808 0.019510 -0.020765
11.78570 9.52683 5.97775 0.004489 0.015951 -0.036472
10.30662 9.20284 8.50313 0.009939 0.001534 -0.000922
14.02080 11.11086 5.40223 -0.053424 -0.057512 -0.019731
17.78217 7.39938 6.85159 -0.028345 -0.047616 -0.088150
18.10165 7.70849 9.74751 -0.218018 -0.058876 -0.119579
18.24118 5.15848 4.95903 0.060097 -0.055012 0.004297
6.04170 9.97342 5.71568 0.002680 0.002766 -0.000813
6.62615 11.56242 5.20046 0.001758 -0.003597 -0.003951
7.62119 10.86941 2.28279 -0.003347 -0.001271 -0.004156
7.79321 7.48020 5.09497 -0.003540 -0.001340 -0.002118
8.89982 7.56016 3.70618 -0.004061 -0.004618 0.000682
7.14489 7.60044 3.43653 -0.000751 -0.002501 0.000630
3.24771 9.24539 2.60769 -0.001800 -0.001562 -0.003210
3.57650 8.76637 4.29133 -0.000461 0.000134 -0.001026
4.71428 8.32282 3.00408 -0.003898 -0.003973 -0.000772
5.16658 11.69470 1.56217 0.000666 -0.002532 0.006427
3.07682 11.68729 4.42142 0.005476 -0.007642 0.000472
11.24194 11.18925 4.00568 -0.015511 -0.002453 0.001022
10.71759 11.96730 6.27076 -0.001660 -0.011343 -0.003939
14.14757 8.46361 6.14705 -0.000842 0.047560 -0.033949
13.48422 9.13156 3.89555 -0.037012 -0.040954 0.035813
10.23750 7.46256 6.61592 -0.016972 -0.019731 0.007298
12.36731 7.76214 7.80764 -0.008272 -0.000437 0.002073
9.35882 9.53325 8.33592 -0.000774 0.000291 0.003736
10.78748 9.81291 9.16115 -0.012752 -0.007969 -0.011037
14.76023 11.37882 4.75328 -0.021040 0.010299 0.002322
14.17687 11.54447 6.31053 -0.057930 0.043227 -0.083602
19.29548 12.80204 8.44463 0.045584 0.014395 -0.002754
20.45325 12.40255 7.16372 0.057951 0.032821 0.015564
18.52776 12.50390 4.66177 -0.019512 -0.006213 0.009429
16.55241 11.43567 8.49287 0.061863 0.030160 0.016298
15.93582 10.85558 6.93052 -0.018244 0.003735 0.085881
16.10149 12.61162 7.21994 0.024851 -0.087780 0.039268
17.89562 16.52227 6.90738 0.000484 0.005126 -0.001385
17.98006 15.62485 8.44274 0.004650 0.001556 -0.001148
16.95628 15.03137 7.12105 0.003436 -0.001230 -0.001592
19.45748 15.03604 4.44985 0.000772 0.002387 -0.010799
20.78515 16.03329 7.58140 0.008018 0.025695 0.014090
19.48682 8.34237 5.12725 0.004738 -0.007436 -0.023985
20.31792 8.03648 7.40114 0.001493 -0.009696 -0.010722
15.94198 5.77568 6.01630 -0.014210 -0.007442 0.002569
16.94965 7.27155 4.33036 -0.005945 0.016133 -0.024086
15.92300 8.31949 8.54573 0.009721 -0.020270 -0.003980
16.52550 5.94230 8.62334 -0.005379 -0.019226 -0.003839
18.29165 8.67789 9.97558 0.032355 0.105756 0.030078
18.90604 7.12565 9.94843 0.124575 -0.070035 0.033163
18.98200 5.38151 4.29680 -0.032751 -0.009821 0.021630
18.52895 4.40171 5.57817 -0.026502 0.045304 -0.044665
-----------------------------------------------------------------------------------
total drift: -0.014582 0.000197 0.026887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4319375581 eV
energy without entropy= -383.4820660443 energy(sigma->0) = -383.44864705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.182
5 0.673 1.508 0.017 2.199
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.678 0.960 0.265 1.903
10 0.679 0.984 0.237 1.900
11 0.679 0.982 0.235 1.896
12 0.666 0.964 0.337 1.968
13 0.672 0.960 0.318 1.951
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.679 0.978 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.967 2.230 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.243 0.014 3.218
30 0.964 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 696.228
User time (sec): 618.576
System time (sec): 77.652
Elapsed time (sec): 697.453
Maximum memory used (kb): 1281504.
Average memory used (kb): N/A
Minor page faults: 437402
Major page faults: 0
Voluntary context switches: 11987